smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	659571	JTLSSSUGFQDQCN-HFJWLAOPSA-N	515.411	5.239	30	50	KKEA	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl	4210715	ASKDGCABSHRSOV-VULFUBBASA-N	515.012	5.403	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1	35817489	SSIDHYMYMMSQMK-DSUXHZLJSA-N	508.014	5.969	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	53319244	HATHOCPLMFWNTF-WIJYMUHASA-N	552.324	5.382	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Br)cc1	100673908	GPCLOEKABHCKNH-GVXSCFBNSA-N	568.464	5.172	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871981	FLUTULYPFOAKRK-VHXPQNKSSA-N	586.577	6.366	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2ccccc2C(=O)O)c2ccccc2c1O	150393180	LSYZERBJDDISBG-JQOKOOLQSA-N	759.966	11.798	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)c1OC	218124432	PJDDNSRQOCYBFI-ZMIIAFDNSA-N	590.628	6.317	30	50	KKEA	biogenic
CCCCCCCC/N=C1\N=C2C=CC(C)=CN2C(=O)\C1=C\c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158197	XPOQJNAFWCRFFZ-WOLHUPFFSA-N	548.756	5.201	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671825	PGLAVFHFQCBDAZ-ITOQLZAUSA-N	980.552	7.019	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	1501017240	HLIJNIKSBCIDGO-GTCAMUANSA-N	862.196	5.211	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)nc1C	631224	JOANBNJPZGGBRV-LJQANCHMSA-N	541.423	5.482	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(I)c2)C2=C(CC(C)(C)CC2=O)N1	2024293	IOUOXCTVEMOIEJ-QHCPKHFHSA-N	527.402	5.639	30	50	KKEA	
Cc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Oc4ccc(C)cc4)ccc2-3)cc1	2292579	RLCCIAITBHWLJZ-UHFFFAOYSA-N	535.599	5.046	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	2776086	LQZGDJMSXMOPAC-DJUQAAIZSA-N	544.047	6.332	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	9271669	OTHIOFGYFKKNRE-HHHXNRCGSA-N	524.658	5.111	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC	58632461	YFWHNAWEOZTIPI-DIPNUNPCSA-N	705.011	12.074	30	50	KKEA	in-vitro,metabolite
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85587088	FIJFPUAJUDAZEY-MNDXXDKYSA-N	776.093	12.870	30	50	KKEA	endogenous,in-man
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	118915856	ARBKTKAUJNRJQD-OHGQZVGDSA-N	572.878	8.431	30	50	KKEA	
Cc1cccc(C)c1/N=C1\S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)N1c1ccccc1	150356481	ZRVWMVZKLQGTTC-BHVNOFQDSA-N	742.420	8.900	30	50	KKEA	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1/C(=O)N(c2ccccc2)N=C1Nc1cccc(Br)c1	150399408	QQZPYPBIXQDEST-BENVAKDZSA-N	660.619	5.188	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150459188	HGKKTZNKTYTPJK-ROBPHKHBSA-N	634.179	7.222	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@H]1c1cccc(Br)c1)c1cc2ccccc2o1	150461645	RUMYUXWZDGIPOO-MHZLTWQESA-N	654.567	8.275	30	50	KKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	222470141	VULGWCJDPOCGAQ-AZCYMXHYSA-N	568.066	5.537	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253498579	APYIVIUDKTVWSJ-CWHZKSSUSA-N	548.724	5.902	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N(C)Cc2ccccc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254588497	ADWARAKZGQFXEL-UYGKACKASA-N	814.929	5.090	30	50	KKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](C)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]12C	257355864	DCEURDVASYPZBM-FSCBSDGASA-N	520.798	8.711	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	1075076	KNOBFZGFXJONAZ-WGDIFIGCSA-N	555.469	5.067	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191783	BHSHQFHLRUBLPQ-OWJWWREXSA-N	523.577	5.053	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1	9598272	FFSXREKSPBGFPX-WENCNXQZSA-N	528.605	5.614	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccc(Cl)cc3c2=O)cc1	59844669	BAXQRYJHVNFLRS-SANMLTNESA-N	534.008	5.802	30	50	KKEA	biogenic
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccccc2)nc1C	100681006	OSPOFSSSJOXANJ-QHCPKHFHSA-N	532.618	5.756	30	50	KKEA	
Cc1cc2c(C(C)C)c(O)c(O)c(/C=N\Cc3ccccn3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/Cc3ccccn3)c2c1O	150347614	KGSVGLDVQHUITR-HGGMXOBSSA-N	698.820	8.785	30	50	KKEA	biogenic
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC	150457045	FZIFKBJLIYHAAG-WREUJOMVSA-N	642.774	7.612	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	238779472	ZAHARQGLYKGAHR-XBZAAVCRSA-N	817.136	8.224	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccc(OC)c(OC)c1	245228654	AWMAHLVJOBJSFD-XIGUGZKKSA-N	735.833	8.368	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253503770	VZPAJJOLRAYDSO-RGWOCCTMSA-N	576.822	6.716	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CN7S(=O)(=O)c7ccc(C)cc7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)cc1	253505818	MHKJDWCGADZSMG-XUAQARNDSA-N	722.026	8.418	30	50	KKEA	biogenic
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)Cc3ccc(Cl)cc3)n2)cc1	1857798511	LCSHWHQWLAXTAO-UHFFFAOYSA-N	505.949	5.752	30	50	KKEA	
C=CCCC[C@H](C(=O)N[C@H](CNC(=O)c1ccccc1OCC=C)c1ccc2ccccc2c1)c1ccccc1	1875293952	IUXIZTOYYBUFCW-XDFJSJKPSA-N	532.684	7.132	30	50	KKEA	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccccc3)c2c1=O	628459	SNKRYBASQJPAIH-UHFFFAOYSA-N	507.637	5.408	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccc(O)c2)cc1OC	1461095	NADGNSLHBJOUAD-CHJDUVSTSA-N	524.617	5.718	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2925594	MXISCYOVXLPUPA-DCFHFQCYSA-N	521.635	5.082	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Oc2ccccc2)c1	16713780	BFYZIEYIIFVLCY-GDLZYMKVSA-N	528.649	5.962	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccccc1	100207195	UKAJTGNMXJNHSB-UHFFFAOYSA-N	564.520	7.010	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	100726863	PUTMPAIPPQAFGO-XMMPIXPASA-N	581.050	7.965	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533359	IOHDWTBLCTZIIO-LKNHDYCSSA-N	561.723	5.366	30	50	KKEA	biogenic
C=CCCC1(C(=O)N2C[C@H](NC(=O)c3cccc(S(=O)(=O)N(CC=C)c4cccc(C(F)(F)F)c4)c3)CC3(CC3)C2)CCN(C(=O)OC(C)(C)C)CC1	1776003897	CLAVQUGMXYCTCB-SSEXGKCCSA-N	758.904	7.181	30	50	KKEA	
CCCCCCCCOc1ccc(-c2nc(-c3oc(C)cc(=O)c3O)c(-c3ccc(O)c(OC)c3)[nH]2)cc1	1857526757	WYIMSDFQBRVIBF-UHFFFAOYSA-N	518.610	6.831	30	50	KKEA	
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCN(c3ccccc3)CC2)cc1	1857799475	FDAAPZIYUIKYCW-WWIWEHRJSA-N	549.143	8.339	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccsc1	1123300	DBSVHYMFSKJTGX-PIIWDFAUSA-N	530.646	5.774	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc(OC)c2)cc1	1460974	GDKQKOOTDWDHKY-UGDMGKLASA-N	554.643	5.721	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2757941	AQRKGYDGYZKOAM-JIPXPUAJSA-N	525.114	6.064	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1	2775358	PDGUIJNDEXYMIW-DFHRPNOPSA-N	535.662	5.278	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc(F)c2)cc1	2925574	FFHZIHVUMZGNRB-NGQVCNFZSA-N	511.593	5.982	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8450288	JTLSSSUGFQDQCN-QYBDOPJKSA-N	515.411	5.239	30	50	KKEA	
O=[N+]([O-])c1cccc(/C=N\Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1O	33353323	XCGGVUGKZNWEFN-MUXKCCDJSA-N	525.447	5.342	30	50	KKEA	
C=CCn1c(S[C@@H](CC)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1	59616964	WQCLSFRKUWHAEC-DEOSSOPVSA-N	542.621	5.801	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	59626443	CEKMQVFCXGHDIJ-WVDZOPJMSA-N	531.565	5.696	30	50	KKEA	
FC(F)(F)C(c1nc(N(c2ccccc2)c2ccccc2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F	95100409	GVIFQNVKYTUWRR-UHFFFAOYSA-N	684.325	9.191	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1	100650191	ZHOLAAVKNWIOOZ-OAQYLSRUSA-N	545.821	5.648	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	100701911	WETNXAMQZXEENV-NRFANRHFSA-N	577.877	8.793	30	50	KKEA	
Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1	114181311	SILHYVDKGHXGBL-UHFFFAOYSA-N	601.690	7.610	30	50	KKEA	
Fc1c(Cl)cccc1CO/N=C(/COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(Br)cc1	150355096	PTAHTYSAXGHHHR-UOZKZNBHSA-N	642.274	8.900	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150453776	PFKKDRXKPJAABF-FWOIGAHVSA-N	637.508	6.121	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@]2(F)[C@](F)(C1(F)F)C(F)(F)C(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F	163930627	QKENRHXGDUPTEM-ZNIBRBMXSA-N	624.106	7.213	30	50	KKEA	in-vitro
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1cccc(C)c1)c1cccc(C)c1	169818371	IUHXETCTTQBWNA-UHFFFAOYSA-N	549.016	11.708	30	50	KKEA	
C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	226073876	MQAFQLQGIRXNRR-JCOAXYOVSA-N	502.662	7.351	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCCCCc2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442848	LLOHHBQGPGMQGO-VQZDLSMOSA-N	762.256	6.697	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443055	UDUQNEZNCXPBSZ-ULOHCXCXSA-N	719.187	6.132	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc3c(c2)OCO3)cc1	1201587	XTOKWTPBUWQIBS-DLLPINGYSA-N	537.612	5.571	30	50	KKEA	
N#Cc1ccc(Oc2ccc3c(c2)-c2cc(Oc4ccc(C#N)c(C#N)c4)ccc2S3(=O)=O)cc1C#N	2819993	NSCAGQDRMAVRJV-UHFFFAOYSA-N	500.495	5.571	30	50	KKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	22170746	OPCHRDGCKYESHK-NLGDKJDOSA-N	500.598	6.906	30	50	KKEA	
CCCCCCCCCCOCC[N+](CCCCCCCCCC)(CCOCCCCCCCCCC)CCOCCCCCCCCCC	97950565	RHAILUHOXFIECM-UHFFFAOYSA-N	711.278	14.416	30	50	KKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	100554304	ZIAPDLGHZNSKQI-FWUCURJTSA-N	558.074	6.723	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150481980	ILPNVUKTFGLKBO-MIOXIQPJSA-N	677.776	6.945	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@@H]2CC[C@]3(C)O)CCO1	253502061	ZKLSMMQOZBNCNB-XUGBGFDISA-N	556.744	5.014	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C)C(=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1	254763859	LJGCHYAXFJTARJ-UHFFFAOYSA-N	618.841	7.665	30	50	KKEA	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H]2CC3(CC3)CN2C(=O)CC(C)(C)CC=C)c1	1875295202	SZYOGBWLGJCGKV-HSZRJFAPSA-N	614.208	5.833	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(Br)c2)cc1	1467869	SGGAWTSJKHFBAW-XRHLQHRESA-N	505.412	6.446	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757467	PSEGBKZOETTZMQ-IADCTJSHSA-N	542.473	6.597	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1	2923173	YSEBWIDQSSRRPZ-UQBPGWFLSA-N	516.490	6.651	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)c(C)c1	5357188	DRMWHLXMODOXMZ-QFIPXVFZSA-N	518.591	5.203	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc3c(c2)c2ccccc2n3C)C2=C(CCCC2=O)N1	8440163	HLRWDQITUITZRR-MHZLTWQESA-N	541.449	6.096	30	50	KKEA	
COc1ccc(/C=N/Nc2nc(N/N=C/c3ccc(OC)cc3OC)nc(N(c3ccccc3)c3ccccc3)n2)c(OC)c1	8444972	BACIDYPULSCSKL-TWOPAUOSSA-N	604.671	6.268	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	19770180	TVIMWXDXVPZHKE-CCLHPLFOSA-N	524.013	5.587	30	50	KKEA	
COc1ccc(N/N=C(/Sc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2cccc(Br)c2)cc1	100732776	SZLMWGSTVJPTTK-HPNDGRJYSA-N	554.382	5.817	30	50	KKEA	
CCCCCCCCCCCCCCCCC1CONCCCNOCCCONCCCNOC1	101192769	NQESDIIOYWZCLK-UHFFFAOYSA-N	516.812	5.743	30	50	KKEA	
Cc1ccc(NC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@]3(C)C2)cc1	252346856	IOQDUGCPGORFQZ-XAFNKZARSA-N	573.862	8.665	30	50	KKEA	
CO[C@@H]1O[C@@](OC)([C@H]2OC2(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	255228699	LUGXHMKUSQNWEN-RYZUBBMNSA-N	516.763	6.482	30	50	KKEA	biogenic
Cc1cc(C)c(C#N)c(Sc2nc(Sc3nc(C)cc(C)c3C#N)nc(Sc3nc(C)cc(C)c3C#N)n2)n1	1875391257	ALYPRDJLNSLKFT-UHFFFAOYSA-N	567.729	5.976	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	1076377	PCZYCBCLDGOSBO-XRHLQHRESA-N	545.661	5.478	30	50	KKEA	
CC(C)c1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc(C(C)C)cc4)cc3)cc2)cc1	2171870	JVNFMUVUGKGXAZ-WXGDAXOSSA-N	508.687	8.267	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)nnc1-c1ccc(OC)cc1	2868591	VAXCNYMNAXTRCM-UHFFFAOYSA-N	501.008	5.089	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2927388	FCSHXNXBXVJKQS-KBMIEXCESA-N	500.422	5.935	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O	4111814	QNVFHGUPXPJLHQ-DFHRPNOPSA-N	503.595	5.324	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	4391217	HFFIVKRSILHFDQ-GVUSLMEPSA-N	546.579	6.151	30	50	KKEA	
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	4577711	QKCMKUNMRQLIII-UOSKWKFBSA-N	570.925	5.880	30	50	KKEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3cccc(Br)c3)c3ccccc23)cc1	5944474	YHEBVFGBYJYTEB-LQKURTRISA-N	524.484	6.062	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(O)cc2)cc1OC	18153933	DCQWCDCJHQZLPW-RCRUUEGKSA-N	524.617	5.718	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463644	JURGPKJLMVEWAT-ROBPHKHBSA-N	634.179	7.222	30	50	KKEA	
C#CCCCCN1/C(=C/C=C2/CCC/C(=C/C=C3/N(CCCCC#C)c4ccc([S+](=O)(O)O)cc4C3(C)C)C2=S=C2C=CC(=NC(=O)CCCC(=O)O)C=C2)C(C)(C)c2cc(S(=O)(=O)O)ccc21	328579137	UGUSGMTUWGVMDZ-JFWOCOJDSA-P	979.276	10.471	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCO[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN	606563904	QMGSXZBWJYQMDL-VEAYGOGPSA-N	690.044	11.999	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H]1C[C@@H]1CCCCCC	1501016303	MHMMFIIAMURXQM-VDYROPKHSA-O	747.072	11.100	30	50	KKEA	
C=CCOCC(=O)N[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N(CC=C)c3cccc(C(F)(F)F)c3)ccc2Cl)CC2(CCOCC2)C1	1875294033	LGDQNECDTUTBPM-QHCPKHFHSA-N	670.150	5.070	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](NC(=O)CC(C)(C)CC=C)C2CCCCC2)c1	1875294754	VWHBLOXSIIDHON-LJAQVGFWSA-N	600.225	6.509	30	50	KKEA	
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCOC(=O)C(C)(C)SC(=S)SCCCCCCCCCCCC	2325702653	CRKQXEWTQHHKMF-UHFFFAOYSA-N	755.322	12.974	30	50	KKEA	
Cc1ccc(F)cc1/N=C1\S[C@H](CC(=O)Nc2ccc(O)cc2)C(=O)N1Cc1ccc(Oc2cccnc2)c(F)c1	2325877970	AKUPOGGVOBWRPU-AQVLKDEKSA-N	574.609	6.327	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1	2188623	PRZUFNFXHBRXAW-HSZRJFAPSA-N	555.469	5.447	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4067847	AQLAIWANRXAKMY-NJHZRGNWSA-N	523.629	6.069	30	50	KKEA	
Cc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	8455739	ONDJKFDKJMMEOH-HFJWLAOPSA-N	510.943	7.111	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9982748	ZKPAKYQCHFQRQW-BCHFMIIMSA-N	518.679	6.918	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731122	QAQSTTFSUHNLSL-NDEPHWFRSA-N	508.549	5.887	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1Cl	19804577	GJHXNCDBOVBURW-XMMPIXPASA-N	506.385	6.314	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	59706383	AREPECJUZZJLPH-PBBNMVCDSA-N	536.068	6.682	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl	150384839	PERNMKXXDXLODB-ZSQFBXSQSA-N	641.042	6.114	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C	150422195	PCXGNBGMNYVOGS-GYBOJBDRSA-N	671.841	7.604	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150480660	ISIQXNWITAGHAT-DFXXOVSGSA-N	698.650	7.960	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC	164532371	OAGDAHUBVHYLPE-WKSNTLBMSA-O	920.907	12.771	30	50	KKEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CON=C3C=C[C@@]4(C)C(=C3)CC[C@H]3[C@@H]5CC[C@](C)(O)[C@@]5(C)CC[C@H]34)c2c1	253533603	OAYWHZMJOWQING-GUGRDGAFSA-N	589.733	5.396	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@]21OC(C)=O	254287957	PHEDXBVPIONUQT-GTASJFPKSA-N	616.836	5.753	30	50	KKEA	biogenic
CC1=C[C@@]2(C)/C=C(\C)CC/C=C(\C)[C@@H]3C(C)=C[C@@H]4[C@@H](O)CC[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]2(C[C@H]1C)OC3=O	255213834	GSWPHUYQJATONQ-FMJGVCAWSA-N	534.737	6.948	30	50	KKEA	
COc1ccc(/N=C2\S/C(=N\N=c3sc4ccccc4n3C)N(c3ccccc3)\C2=N\c2ccc(OC)cc2)cc1	261490495	JAMLGSMXQZVMAF-XPDOSAHNSA-N	578.723	7.143	30	50	KKEA	
CCCCCCCC/N=C1/N=C2C=CC(C)=CN2C(=O)/C1=C/c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158194	XPOQJNAFWCRFFZ-ALILWUPRSA-N	548.756	5.201	30	50	KKEA	
O=S1(=O)c2ccccc2Oc2ccc(N/N=C/c3c[nH]c4ccc5c(c34)S(=O)(=O)c3ccccc3O5)cc21	2049513474	ACNLGHVDKPIUIG-WKULSOCRSA-N	543.582	5.491	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2OC)cc1OC	1438091	OSRRGCGCGLWZLB-JYRCXFKTSA-N	535.438	6.454	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	2776448	DFKQANPMKPDSLF-VWLOTQADSA-N	513.993	5.844	30	50	KKEA	
CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)N=C(NC2CCCCC2)NC2CCCCC2)cc1	3931845	UKMJWGFHXMGRNG-QLKFWGTOSA-O	712.040	11.508	30	50	KKEA	in-vitro
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	9600684	ZGWJWCBZEVBXQB-VNHZXFAYSA-N	503.639	6.187	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	33358437	ROBLFUDGKWWUMO-UZTOHYMASA-N	616.574	6.220	30	50	KKEA	
O=C(Nc1ccccc1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575364	ZNSJFNNRKLUACB-SCZZXKLOSA-N	571.183	6.498	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85564944	HBZNVZIRJWODIB-NHCUFCNUSA-N	715.994	10.829	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCC	85587876	FWVDYZZBQLRRDU-QEPDVFMWSA-N	724.011	5.654	30	50	KKEA	endogenous,in-man
O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	100293510	VNNUFIPWIHOZBX-CVDCTZTESA-N	586.343	8.205	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426863	GFTKTQWWAQYFNS-UDNBHOFDSA-N	662.577	6.631	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150454006	HISKGDICXHCIRS-CDXXWDJZSA-N	697.838	8.512	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463445	GWEAJFAZYLBVED-PYCUTIABSA-N	663.821	8.112	30	50	KKEA	
CCCCCCCC[Sn](CCCCCCCC)(NS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1	169808460	ZSHUIAWSDVTMNU-UHFFFAOYSA-N	685.585	7.723	30	50	KKEA	
C=CC[C@@H](C)C(=O)NC[C@@H]1CC(C)(C)CN1C(=O)c1cccc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1	1875294077	MCMKQFNCSRKFFE-BWKNWUBXSA-N	591.696	5.656	30	50	KKEA	
Cc1c(/N=C(\S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C	2806007	WAHFNMJRFUWUQV-UHFFFAOYSA-N	565.699	6.082	30	50	KKEA	
Ic1cccc(C=Nc2ccc(N=Cc3cccc(I)c3)cc2)c1	4551939	XPIVGIUCFTUCHD-UHFFFAOYSA-N	536.154	6.397	30	50	KKEA	
Cc1cc(-c2ccc(/C=N/c3c(-c4ccc(Cl)cc4Cl)nc4ccccn34)o2)c(C)c([N+](=O)[O-])c1	8427648	ZGCIOJTYNSNKTA-IPPBACCNSA-N	505.361	7.844	30	50	KKEA	
FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F	95681892	CAKZCCWLOCDNJK-UHFFFAOYSA-N	580.065	6.011	30	50	KKEA	in-vitro
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	100776656	NMZTXUZWUOENQN-VHXPQNKSSA-N	525.671	5.743	30	50	KKEA	
CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC	136276651	IOLZSQRFJBMYSU-DNQXCXABSA-N	554.658	5.210	30	50	KKEA	
FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)C(F)(F)F	150344065	DQVDKUNLKZLJJV-UHFFFAOYSA-N	711.978	8.226	30	50	KKEA	in-vitro
C(=N/Cc1ccccc1)\C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)N(Cc1ccccc1)C(/C=N/Cc1ccccc1)N2Cc1ccccc1	150353271	BYYUCGXKTSHAIW-KWAQGTMGSA-N	708.954	8.869	30	50	KKEA	
Cc1ccc(S(=O)(=O)N[C@]2(Nc3ccc(Br)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1	150396760	KTRDFSBJTBCQAG-GOSISDBHSA-N	642.013	6.464	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	150425153	FWZRDDQXKMGYIS-BFXRBFBZSA-N	645.752	7.267	30	50	KKEA	
CCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CCCCC)C[C@@]21C	253507013	ZSKDUHROILWCQC-ZOHDMXJVSA-N	588.757	6.158	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254340382	KORIWTBVCRGBKL-ZQOISLKQSA-N	868.977	5.567	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCCCNc2ccccc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595824	CXFQWIHCDFBKMY-QRDQRSKESA-N	665.139	5.599	30	50	KKEA	biogenic
COc1ccc(-c2csc([C@H](C#N)C(=O)c3cn(CCC#N)nc3-c3cccc([N+](=O)[O-])c3)n2)cc1OC	1875351081	KHAYCWXJZGDBSH-LJQANCHMSA-N	528.550	5.003	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	1422759	FPXVCADOXPZNIF-CTUHWIOQSA-N	523.651	5.251	30	50	KKEA	
COc1cc(-c2nc(SCC(=O)c3ccc(Cl)cc3Cl)c(C#N)c3c2CCCC3)cc(OC)c1OC	2303098	NVIRMKUZQNYDEX-UHFFFAOYSA-N	543.472	6.807	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9434887	YVBQQIOZDOUOJG-XJFCNFDWSA-N	515.569	6.805	30	50	KKEA	
COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2N1	12845610	PPCZDQMMNHULRJ-XLIONFOSSA-N	501.534	5.616	30	50	KKEA	
CCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100502481	HFBBZVYAWZNJKL-UHFFFAOYSA-N	575.303	7.473	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(Br)c2)cc1	100681137	CIZFQEYZUKVSNA-NRFANRHFSA-N	585.476	5.962	30	50	KKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1	100736028	UKPMASWXOVSXOJ-BHVANESWSA-N	604.242	9.136	30	50	KKEA	
CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102309111	IEZYDVPBCINKPR-ORDRXGECSA-N	578.134	5.139	30	50	KKEA	
CCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc3c(c2)C(=O)C(Sc2nnnn2-c2ccccc2)(Sc2nnnn2-c2ccccc2)C3)C1=O	150391182	FTJOQSTXIQZGLI-YTTGMZPUSA-N	806.075	9.409	30	50	KKEA	
O=C(OCC(F)(F)[C@@]1(F)C(F)(F)OC(F)(F)C1(F)F)c1ccc(C(=O)OCC(F)(F)[C@]2(F)C(F)(F)OC(F)(F)C2(F)F)cc1	150406138	NLVYXUMQSZIVAV-OKILXGFUSA-N	686.242	6.390	30	50	KKEA	
CCCCCCCc1ccc(C(=O)Nc2cc(C(=O)Oc3ccc(/C=C/c4ccc(CCCC)cc4)c(C)c3)c(NC(=O)c3ccc(CCCCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1	150411384	LJQUCLFXSYFGMW-PJJLUWSFSA-N	935.218	15.033	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1	150435777	LWLVQFIHHWNNKH-RJIUIVJKSA-N	707.830	7.514	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150486749	OFJQFMSNVJIRTN-SMOAUKQDSA-N	716.668	8.666	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(C[C@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226074221	YWLABHUOLCHSHL-HTOJEEBVSA-N	590.771	8.963	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253504283	BCBXQCAEFQEDQZ-NOAJANCGSA-N	584.838	7.984	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]5[C@@H]4CC[C@@H]3C2)cc1	257347155	WEYZMRCZHLHLOW-GMFHXRTBSA-N	554.885	8.751	30	50	KKEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](CNC(=O)C2(CC=C)CCCCC2)c2ccc3ccccc3c2)ccc1F	1875295131	RMFZUTXJVLKQCL-MUUNZHRXSA-N	577.722	5.557	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OC)c2OC)sc2c1CCCC2	1423167	BHIIEZJKBGWWIV-XMMPIXPASA-N	550.677	5.427	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	1461091	FFTBUNGMGSGJCN-PRAQEBQASA-N	542.607	5.852	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063175	XBGKLUMHCOBGHG-IEWVHIKDSA-N	521.657	6.826	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2757891	DXEKSZWLLQBCMR-WXTAPIANSA-N	558.096	5.721	30	50	KKEA	
CC(C)(c1ccc(Oc2cccc(/N=C/c3ccccc3O)c2)cc1)c1ccc(Oc2cccc(/N=C/c3ccccc3O)c2)cc1	4017875	UJEWTWOXRDNROO-XWSCKCIKSA-N	618.733	10.510	30	50	KKEA	
Clc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c2)c(Cl)c1	8872309	VYCRVBTUBLGKAD-KCSSXMTESA-N	556.457	7.691	30	50	KKEA	
CCCc1cc(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	20065580	BBNARRIJHYYRHM-WJOKGBTCSA-N	520.080	6.877	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(=O)CCCCCCCCCCCCCCC	150339342	HNJKCVLFJLXANK-MDZGPYHSSA-N	894.313	14.129	30	50	KKEA	in-vitro
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1	150435533	LOSQQCCTQRVVIX-DNPZSINUSA-N	709.821	7.897	30	50	KKEA	
Cc1cccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/Nc4cccc(C)c4C)C(=O)C(O)=C5C(C)C)c(O)c32)c1C	150473978	CATWIKIREQNSGK-CDSIFPFTSA-N	724.898	10.537	30	50	KKEA	
CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)C[C@@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1	238736374	ADPAPZVYVYEBGS-CXPQHEJVSA-N	608.945	8.871	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5CC)CC[C@]4(C)[C@H]3CC[C@]12C	253530339	OMBFCVGPKRDEAE-SRPYXGQGSA-N	534.825	10.463	30	50	KKEA	biogenic
C/C(=C\c1ccccc1)C(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	253531115	XPGJTNGXZCEOMN-XVKQBRMVSA-N	546.905	10.760	30	50	KKEA	biogenic
COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	2923158	DKDMMELIASVPAY-KMRXNPHXSA-N	506.042	6.586	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	8440720	BYXSVDKDONZYMY-RBISFHTESA-N	505.611	5.035	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	8860477	AFSHUZFNMVJNKX-DSSVUWSHSA-N	621.000	11.509	30	50	KKEA	in-vitro,metabolite
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	9861200	FZJWBXBCRXTMJT-QFIPXVFZSA-N	522.468	6.302	30	50	KKEA	
CN(C)c1ccc(/C=N\Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)cc1	59640879	VUVCXERCACGGKB-DLCNMLRHSA-N	575.517	6.725	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97976986	FRARYUNXAAWPBM-NRFANRHFSA-N	518.784	8.919	30	50	KKEA	
CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(C(=O)C(F)(F)F)cc2)cc1	100052933	LSDDSJZBINXBKD-XAHDOWKMSA-N	517.680	10.374	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	100669946	YAQJFBVQURZGGK-QFIPXVFZSA-N	523.382	7.255	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)cc3N2)cc1OC	101958254	PWNONGKAAGCGHV-SRMJIJMDSA-N	545.587	5.871	30	50	KKEA	
CCCCCCCCCC/C(=N/N=C(/CCCCCCCCCC)c1ccc(OC)cc1)c1ccc(OC)cc1	102302302	LCQKZVWUSKMSJT-JXPYRENWSA-N	548.856	10.959	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCCCC)c(OCC)c2)nc1C	150454310	JRFQFQHCIMIROV-UUALVTFQSA-N	634.707	5.769	30	50	KKEA	
O=C(Nc1ccc(SC(F)F)cc1)C(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc(SC(F)F)cc1	150656546	HQQDUVHDOKXRCK-UHFFFAOYSA-N	640.602	9.256	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	169682894	ALIALAMSHHENJN-KXYSGXMFSA-N	556.102	7.622	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	888089276	SDLLZQLFPYRLFM-JIFYINTFSA-N	610.999	5.397	30	50	KKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)n(CCc3cnc[nH]3)c(C)cc2=O)cc1	888089729	CEFWXIGJLQSLNP-VWLOTQADSA-N	509.647	5.262	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	12416289	ZPVRLWVXRFPENY-QLXKLKPCSA-N	504.583	5.602	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc([N+](=O)[O-])c1O	59595957	QTJIQAZNCSNGEQ-QYBDOPJKSA-N	530.533	5.007	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2cccc(OC)c2)cc1	100675309	GQABLEPHWICNLH-RUZDIDTESA-N	578.687	6.235	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	100677235	MVAGHKDWIGXSRX-VWLOTQADSA-N	572.614	6.651	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C	100677337	VAJBLVZBNBVMHC-HSZRJFAPSA-N	534.609	6.148	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100838520	DYONZFCSIJQFNL-OFWBYEQRSA-N	602.225	8.943	30	50	KKEA	
Clc1ccc(COc2c(Br)cc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2Br)c(Cl)c1	150344798	AKPZBVZSCAQSAI-AABVJFSESA-N	714.249	9.216	30	50	KKEA	
O=C(/C=C\c1ccc(Br)cc1)Oc1ccc(/C=N\c2ccc(/N=C/c3ccc(OC(=O)/C=C/c4ccc(Br)cc4)cc3)cc2)cc1	150348450	WIAXIZDYRYEGKU-HTMPFTDJSA-N	734.444	9.950	30	50	KKEA	
C=CCO[C@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1=O	150388091	BKVVBCGLSZCQGE-BJCORNMFSA-N	775.899	6.414	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1	217980064	MLJOPEWPVWUGFM-YNAQZEJMSA-N	549.579	5.778	30	50	KKEA	biogenic
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21	253412387	QVQQZFDSZCCDHR-LJQANCHMSA-N	518.949	6.224	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253501908	MIROITGPMGDCGI-GGNPBLFYSA-N	526.802	8.139	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253503776	VZPAJJOLRAYDSO-YDNZNHQMSA-N	576.822	6.716	30	50	KKEA	
CCCC(=O)OCC(=O)[C@@]1(OC(=O)CCC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)CCC)C[C@@]21C	253506179	QKTADHMUJJPNMQ-VWEWVMPDSA-N	602.740	5.949	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	1848443789	MIROITGPMGDCGI-MQAGGBFUSA-N	526.802	8.139	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2cc(OC)ccc2OC)N(Cc2ccc(OC)cc2)C(=O)N[C@H]1c1ccc(C(C)(C)C(F)(F)F)cc1	2325838405	NRDJVCGNOVNZOS-NDEPHWFRSA-N	640.655	6.362	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Br)cc1OC	1181973	ZXGZRUNIFWRNBD-CBZJRKILSA-N	505.412	6.446	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458961	QEMRRNBETSHQPM-WNSROMTISA-N	560.650	6.927	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2F)cc1OC	9598305	FAKOAUJQYDRUKZ-URAOTHONSA-N	526.608	6.152	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100563003	AACIDKCASCFPJZ-SKCUWOTOSA-N	528.446	6.554	30	50	KKEA	
CCCCCCCCCCCCCCCCn1/c(=N/NS(=O)(=O)c2cccc(C(=O)O)c2)sc2ccccc21	102313313	REDIEWNBRMNEFX-KTMFPKCZSA-N	573.825	7.677	30	50	KKEA	
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(=O)Cc3ccc(O)c(OC)c3)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC	150345055	DXGOIXWTPMLJIK-FPBOOSLESA-N	837.104	8.821	30	50	KKEA	in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150384575	CWDFQKGJCFRUKO-WRGVRERRSA-N	640.571	6.721	30	50	KKEA	
O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1	150424985	UUGCVEQXKTZKHH-POTDNYQPSA-N	622.302	6.134	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150483191	AZVRWLNYYROJON-KATKFWMUSA-N	678.576	6.467	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Br)c1O	229948864	GCONIFSZUBVXGN-AGTLBBOYSA-N	586.454	5.386	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OCc1ccccc1	239306006	GHOGDBFUNLVHED-KFJCQRTISA-N	581.709	6.986	30	50	KKEA	
CC(=O)O/N=C1\C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12	257350505	XZLPTBXLHLBGFG-UJVAUESPSA-N	501.752	7.568	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(=O)C[C@@H]2c1ccccc1Cl	1444422	YVVINSGNVKCPBS-GOSISDBHSA-N	510.084	6.648	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)nc2sc(C)c(C)c2c1=O	2087887	LPNVXKTVNLTAOT-UHFFFAOYSA-N	539.704	5.897	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OC)nc2scc(-c3ccc(C)cc3)c2c1=O	2679220	WADQVFDWGWSNAB-UHFFFAOYSA-N	587.748	6.865	30	50	KKEA	
Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3c(F)c(F)c(F)c(F)c3F)c2C#N)cc1C	2802330	NLEBJLKLYKFRLY-UHFFFAOYSA-N	531.428	6.682	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC	17028936	VECBMELOEXSNLQ-OLILMLBXSA-N	513.550	5.533	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Br)c1O	59596053	GCONIFSZUBVXGN-ZZTRNUCDSA-N	586.454	5.386	30	50	KKEA	
CCCCCCCCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O	100049315	ICAXUQIEOXHXKK-MUUNZHRXSA-N	562.854	8.341	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100573413	PAYVBYUVHZEZCN-CLYVBNDRSA-N	600.937	7.054	30	50	KKEA	
CCCCCCCCCCCC[C@@H](CCC(=O)NOCc1ccccc1)C(=O)NOCc1ccccc1	101356785	SEUQKFSZJIZJJH-LJAQVGFWSA-N	510.719	7.190	30	50	KKEA	
COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCc1ccccc1C#N	150387492	LGZNEOYEZQAFIZ-WSDLNYQXSA-N	629.457	6.064	30	50	KKEA	
CC(=O)C1=C(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)S[C@@H]2C[C@H](C(C)(C)C)CC[C@H]12	245247560	WBJBIUBQWVNGAH-RARHLWAMSA-N	644.577	7.127	30	50	KKEA	
CC(C)C(=O)/C=C(/O[C@@H](O/C(=C\C(=O)C(C)(C)C)C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C	251439624	TVGJQCBRGDFLKY-FEIUTBQCSA-N	548.805	8.565	30	50	KKEA	
C[C@@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/N=C3\CC[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)CC[C@H]12	253500743	TWJCNVOIEMSYGV-LZOYSNCMSA-N	572.878	8.431	30	50	KKEA	
C=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@@H]1[C@H](C)C(=O)[C@H](OCOC)[C@H]2CCC(=C[C@H]1Sc1ccccc1)C2(C)C	1501064164	BHSGNLJXBTUGGK-YTYQCJFCSA-N	739.060	8.711	30	50	KKEA	
C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC[C@H]1Cc2ccccc2CN1C(=O)[C@@]1(CC=C)CCN(C(=O)OC(C)(C)C)C1	1776004868	PBMCRRKILUJZOX-NYFMKLKXSA-N	627.704	6.157	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2775901	OEKLECLGOFBCOF-IQGLISFBSA-N	528.874	6.663	30	50	KKEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4292781	JUZGSINCIGURPI-WCMJOSRZSA-N	603.867	6.398	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	20058077	UVMOHAJWAKLTTG-DJUQAAIZSA-N	509.602	5.809	30	50	KKEA	
O=C1c2ccccc2-c2onc3c(Oc4c(F)c(F)c(F)c(F)c4F)cc(Oc4c(F)c(F)c(F)c(F)c4F)c1c23	33354179	QPKVYSBFIUPYKO-UHFFFAOYSA-N	585.309	8.015	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1	97967000	AUVIIXVRGQVNCQ-NDEPHWFRSA-N	567.513	6.801	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	100558821	DNIRRBBWXQNACS-RBTNQOKQSA-N	556.124	6.405	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2cccc(Cl)c2)cc1	100675286	ARMMIXVDHHHZHX-XMMPIXPASA-N	583.106	6.880	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	100681247	KQESSCWFGNXWHS-LJAQVGFWSA-N	547.648	6.815	30	50	KKEA	
CC/C(C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	102442680	NHFVZKUTQCTNNP-CSWGWEJPSA-N	547.480	5.623	30	50	KKEA	
CCCCCCCCOc1ccc(Nc2cc(Nc3ccccc3/N=C/c3ccc4c(c3)OCO4)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	103012696	CVSZOUVEUUNIGE-FADJLKOXSA-N	625.682	9.209	30	50	KKEA	
CC1=CC[C@@H]([C@H](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1	150343150	TXATWWMPVSGDTM-NXEZZACHSA-N	656.314	10.039	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2cccc(/N=C/c3ccc(OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)c2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	150354611	OFHDHMVHMWQCQN-CQFWSYKGSA-N	704.564	7.259	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccccc1Cl	150361679	DPWBLUIEHQSIFN-UHFFFAOYSA-N	646.949	7.932	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2cccc(Br)c2)cc1OC	150540074	DJLNLXLYWJWGCZ-MHZLTWQESA-N	674.598	7.546	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(Br)cc5c3OCOC5)CC(=O)O4)C2=O)cc1	263584793	ASDJEMNJUNRMLE-PALIHHQBSA-N	535.346	5.381	30	50	KKEA	biogenic
Cc1cc([C@H](C#N)c2ccccc2Cl)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O	613818637	IZOATLSSZMYSHH-MRXNPFEDSA-N	663.080	7.124	30	50	KKEA	
COc1ccc(OCc2cc([C@@H]3C(C(=O)Nc4ccc(C)cn4)=C(C)NC4=C3C(=O)CC(C)(C)C4)ccc2OC)cc1	656188	SOPWAQBFSLQPIS-WJOKGBTCSA-N	567.686	6.229	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@@H]3c2ccccc2Cl)cc1	718148	VQMQBZHHGLPEHF-JCOAXYOVSA-N	515.053	7.295	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1	1202323	UITAWITTWBGPEA-NJHZRGNWSA-N	523.629	5.851	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)nc2sc3c(c2c1=O)CCCC3	2679235	HKILLBXCAVAJLF-UHFFFAOYSA-N	568.562	6.668	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2736021	UORDWBOZCASORH-VVFBEHOQSA-N	522.645	5.736	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2788625	QWBFAAGXYQRXOV-FQRUVTKNSA-N	522.623	5.261	30	50	KKEA	
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=NNc2ccccc2)c2cc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc2-3)cc1	5345059	MHCTUFSUBWZCTE-UHFFFAOYSA-N	694.795	6.050	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(Cl)cc2)cc1C	5357139	VCTUIZWVNCAULB-FQEVSTJZSA-N	526.998	5.382	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	9086149	BPFKNOXVJLGZAP-AREMUKBSSA-N	502.567	5.060	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)cc1C	24081418	BYCZJOZITKBBHL-DEOSSOPVSA-N	527.459	5.242	30	50	KKEA	
OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	60291387	PCXONXLXJULKDJ-UHFFFAOYSA-N	584.266	7.347	30	50	KKEA	
CCC(CC)NS(=O)(=O)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)NC(CC)CC)ccc1-2	97950725	OKYVRXJQRCKKBE-UHFFFAOYSA-N	568.765	5.465	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1C	97966918	GGSZPINMMQFCSU-AREMUKBSSA-N	571.512	5.237	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	100726796	PPLRSLMQZMFUMB-HSZRJFAPSA-N	571.486	8.920	30	50	KKEA	
CN(C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1/N=C/c1cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C	101145438	BOFCLIFENISFHX-ZIKUWVHDSA-N	574.832	5.338	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150475096	KWDAQVVVVWFOET-DFXXOVSGSA-N	645.759	6.415	30	50	KKEA	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150487871	PGTNFMKLGRFZDX-TYSBLEBJSA-N	833.923	8.470	30	50	KKEA	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	252679303	KNVVNPTUMKQDSI-KVTSATHVSA-N	587.761	5.909	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	253498470	SJDMTGSQPOFVLR-QHWGWUENSA-N	597.025	12.641	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	1501015262	ROKMWIUSHIHOGI-ILLUGOLDSA-N	967.121	9.286	30	50	KKEA	
CC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3)cc2)OC1(C)C	1772820703	QHDOUYVNUGDLTI-UHFFFAOYSA-N	687.264	5.770	30	50	KKEA	
CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	1532104	INISTDXBRIBGOC-DNQXCXABSA-N	502.920	7.396	30	50	KKEA	biogenic,in-vitro
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542602	BIPDJFHDGHGSHI-RPPGKUMJSA-N	508.814	6.195	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2925210	LFXSNJLWQWCDRC-PUAOIOHZSA-N	524.957	5.292	30	50	KKEA	
O=C1N=C(N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@H]1Cc1cccc(C(F)(F)F)c1	6142428	CSBFAOUFRCUMCL-JDLKFOHLSA-N	511.447	6.148	30	50	KKEA	
Cc1c(CCC(C)C)c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n2c(nc3ccccc32)c1C#N	19808372	UKJKGAXQKIEAEH-UHFFFAOYSA-N	520.508	6.885	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC	59172976	UHUSDOQQWJGJQS-DIPNUNPCSA-N	625.032	11.957	30	50	KKEA	endogenous,in-man
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97974526	UVUOJOLPNDCIHL-XKZJCBTISA-N	760.825	6.136	30	50	KKEA	in-vitro
CCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	100554312	ZIAPDLGHZNSKQI-SLGOVJDISA-N	558.074	6.723	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	102291228	JKWZYWGARGZSHY-LQKURTRISA-N	524.982	5.042	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	150344402	AMXRERGJDVUTMF-USYZEHPZSA-N	751.231	14.868	30	50	KKEA	endogenous,in-man
CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2cc(OC)c(NC(=O)/C(=N/Nc3ccc(CCCC)cc3)C(C)=O)cc2OC)cc1	150394628	ZLQORCAFTMSHRR-CACZWXESSA-N	656.784	6.380	30	50	KKEA	
CCCCCCCCc1ccc(-c2ccc(-c3cn(/N=C/c4ccccc4)c(/N=N/c4nc(-c5ccc(-c6ccc(CCCCCCCC)cc6)cc5)cn4/N=C/c4ccccc4)n3)cc2)cc1	150403482	AMRKKRWHCRXTIC-FMWBPQCQSA-N	897.228	16.733	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1	150435842	RWTAJAJKOCXJDZ-RJIUIVJKSA-N	664.736	7.070	30	50	KKEA	
CC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@@]3(C)C(=O)[C@@](C)(C(c4ccccc4)=C3c3ccccc3)[C@]2(C)C1=O	254795429	NBMUMLNUVRPNNO-UXWDSZNOSA-N	520.672	8.207	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C1=O)cn2C	263585467	JANKJMDWJPEYFN-KKBNRGAHSA-N	519.509	5.351	30	50	KKEA	biogenic
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1	263585971	OKUKMAWKKAOEBX-ZMIIAFDNSA-N	576.601	6.145	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017327	OGMXRWJJGUINGB-GRQDMSQNSA-N	579.951	9.090	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)[C@@H]1O	2080792959	KQKIBPHENIYGEF-YFENAAPJSA-N	741.990	5.238	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(O)cc2)cc1	2185595	GGNOHMQMFGIIEC-YUDQIZAISA-N	525.601	5.385	30	50	KKEA	biogenic
N#C[C@@H](c1cccc2ccccc12)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	2549043	XYOADJBZBNEWND-IHLOFXLRSA-N	504.427	8.419	30	50	KKEA	
Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2861757	UOAGYSKUUMMJSQ-UHFFFAOYSA-N	536.510	5.676	30	50	KKEA	
CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)ccc1OCC(=O)Nc1ccccc1OC	2862083	PBLSRPKYVCDEGV-YTTGMZPUSA-N	593.705	5.924	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20057890	JELNASRSQUKFFS-NDEPHWFRSA-N	514.622	5.113	30	50	KKEA	
COc1ccc(NC(=O)[C@](F)(N2C(F)(F)C(F)(F)N([C@@](F)(C(=O)Nc3ccc(OC)cc3)C(F)(F)F)C(F)(F)C2(F)F)C(F)(F)F)cc1	97950858	OKRIXSRLBMZBED-ROUUACIJSA-N	728.384	6.726	30	50	KKEA	
O=C1C=CC(=O)N1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100487464	QGVHMBIQPGFCFW-UHFFFAOYSA-N	557.200	5.701	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	100551996	SENXPGNKPBIHRC-FWUCURJTSA-N	574.073	6.428	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OCC)cc2)cc1	100677317	QUVIUIJPRNAAHF-QHCPKHFHSA-N	550.633	5.599	30	50	KKEA	
N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]21	247708502	HEUYJHKURFMFMC-ZOJNDGCKSA-N	506.364	5.378	30	50	KKEA	
CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	253533871	RVGUHRFMQGWNAX-ONHJTUFRSA-N	526.890	10.978	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC	256072311	ICFWXMWHAMIZGF-KNVRZGNCSA-N	897.978	7.553	30	50	KKEA	
C=C[C@H]1O[C@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@@H]1C=C[C@@]23CC[C@@H]([C@@H](OCOC)C(=O)[C@H]12)C3(C)C	257359342	ZRTWUOZXCCMCTJ-NNMKVVGZSA-N	614.852	6.160	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261517072	DCGHXGQTWWDGTQ-JOJHJRHUSA-N	795.001	7.110	30	50	KKEA	
COc1ccc(N=C2C=CC(C(=O)N=C3C=CC(=NNc4ccccc4)C=C3)=CC2=[S@](=O)(O)C(F)(F)C(F)(F)C(F)(F)F)cc1	334158076	NEWJNCVDQVXAPG-UHFFFAOYSA-N	654.564	6.546	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC	1501016300	MHMMFIIAMURXQM-CCUSMBMVSA-O	747.072	11.100	30	50	KKEA	
C=CCCC[C@@H](C(=O)N[C@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)C[C@H]1C)c1ccccc1	1875295510	ZWVVRUDJCUMPGW-ICTSCBFQSA-N	620.215	6.438	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	708001	KAHLZJAREMAVNQ-NFQMXDRXSA-N	502.567	5.451	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(F)c2)cc1	2792809	BIYAYBIXHBZDLP-WVXBCFDCSA-N	527.592	5.818	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(I)c2)C2=C(CC(C)(C)CC2=O)N1	2796133	WQCYLEBSYMBBGA-NRFANRHFSA-N	505.396	5.381	30	50	KKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	2909848	RAGIHZKBHTUTIA-HKBQPEDESA-N	588.582	8.877	30	50	KKEA	
CC/N=C1\S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccc(F)cc2)C(=O)N1CC	12402010	PMCCWEPJGLQDJM-SINQNBRUSA-N	503.430	6.356	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1	29747959	BEOFNPMJUXRYNE-ROTAYESASA-N	568.626	5.441	30	50	KKEA	
C/C=C/C(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	64858294	SRZBVCCSIMMDOV-UUUXUCBLSA-O	550.738	6.812	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC	100017776	DMCJFWXGXUEHFD-UHFFFAOYSA-N	506.944	13.079	30	50	KKEA	in-vitro
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100679929	RNWKDQAOGXNEBQ-MUUNZHRXSA-N	636.767	7.168	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(Br)c2)cc1	100681133	CIZFQEYZUKVSNA-OAQYLSRUSA-N	585.476	5.962	30	50	KKEA	
CCCCCCCCCCCCn1nnc([C@H](C(=O)N(C(=O)OCC)c2c(C(C)C)cccc2C(C)C)c2ccccc2)n1	101174726	JNIVOEJIUVBUHL-JGCGQSQUSA-N	603.852	9.162	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(OCc3ccccc3)c2)cc1OC	150436458	VRNOJHGSFGRXQW-KLFBTDGFSA-N	645.752	7.267	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150445591	WLDZAZUWZKYCOL-VDBNUPDGSA-N	647.778	7.359	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1Br	229924790	RGULMUQYYYLYQO-NCXSOUSFSA-N	582.491	5.550	30	50	KKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3Br)CC(=O)O4)C2=O)cc1	263585764	MEYPKLXWZDDAMH-UZQMFHLOSA-N	505.320	5.293	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCCCCCCCCCC	504770390	IKYFVWXVCARWQS-AXEMHBPCSA-N	851.157	9.898	30	50	KKEA	
C=C([C@H](CO)C[C@H](O)C[C@H](C)CC/C=C(/C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	1501069179	RTZZLFCCMUSLCI-QRLKMUPVSA-N	549.457	5.861	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(C3CCCC3)no2)c2ccc(SC)cc2)C(=O)C[C@@H]1C	1772492916	WZJJFNXMTSVCQW-PFHQXVGPSA-N	788.341	6.321	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2771957	MXRKTSQDXIMWGM-UQBPGWFLSA-N	510.974	5.190	30	50	KKEA	
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=NNc2ccccc2)c2cc(S(=O)(=O)Nc4ccc(C)cc4)ccc2-3)cc1	5345052	YJFWHQAMIYPGLL-UHFFFAOYSA-N	608.745	6.750	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1	5357081	LOLVDACRJBULKH-VWLOTQADSA-N	560.672	6.408	30	50	KKEA	
N#Cc1c2c(c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCCC2	50704824	YRYWCTOMIUDDMV-WJOKGBTCSA-N	532.091	6.803	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Br	100564373	FNBWEXNJYGFLEB-CJAUYULYSA-N	560.941	6.760	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1	100680711	MZUOWRPJWWECRP-DEOSSOPVSA-N	548.661	6.323	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3cccc4ccccc34)cc2)SC1=S	100840498	VFZSHOWJINWZIH-CKWSZQMZSA-N	631.867	9.833	30	50	KKEA	
COc1ccc(/N=C2\S/C(=N/C(=N/c3ccccc3)SCc3ccccc3)N(c3ccccc3)\C2=N\c2ccc(OC)cc2)cc1	161196299	OZGSLLJSNBWCJV-PSVQVTNQSA-N	641.822	9.695	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1CO	239165297	NVZJFIYCLHWTBG-NGBRXVAQSA-N	506.598	6.103	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671826	QWYIYHZYGZBVHN-FUDUQPNQSA-N	893.040	5.313	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1003445	WKKKBWRMORZDQH-HMILPKGGSA-N	501.970	6.559	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2757971	BZDXZHAFLZLXTN-NYFMKLKXSA-N	567.682	6.598	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2)cc1OC	13303848	CYUIACPDVJWPCO-DJUQAAIZSA-N	508.618	6.013	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1C	34107392	IUQGPAXOFWPVPP-PCLIKHOPSA-N	513.644	6.407	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97966900	MVUTZBKMDTYKOT-HKBQPEDESA-N	554.687	5.437	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100562393	SJHXCFXLHWTTSX-RNWIMVQKSA-N	576.918	7.250	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100677250	VZBJISYNXUODGK-XMMPIXPASA-N	582.650	6.046	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(Br)cc2)cc1	100679374	FJUVDQTVLAARHY-JOCHJYFZSA-N	599.503	6.353	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	100726544	FTJLDFRDSDPRPM-QHCPKHFHSA-N	605.931	9.574	30	50	KKEA	
CCCCCCCCCCCCCCCCC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1	101012588	OTQFGXYOTAFRBQ-UHFFFAOYSA-N	539.009	8.706	30	50	KKEA	
CCCCCCCCCCn1c(C)c(C(=O)c2c(C)n(CCCCCCCCCC)c3ccccc23)c2ccccc21	103007894	RZDXVRWCAJUZAJ-UHFFFAOYSA-N	568.890	11.725	30	50	KKEA	
CCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCN(CCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC)C(=O)CC(=O)N(C)CCCCCCC	150351080	JYBGTBZZVHYIJI-UHFFFAOYSA-N	863.327	9.185	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1	150435696	CVRCQYXBOWAUFY-WPKYSNMOSA-N	662.764	7.622	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	150564855	QWRIURIVRIHUFS-PEDHGXIFSA-N	675.929	9.882	30	50	KKEA	
CC(=N\Cc1ccco1)/C(C(=O)c1ccccc1)=C(\NB(c1ccccc1)c1ccccc1)C(F)(F)F	225426073	JRAMHSCZHXHZEE-LQWNZIFRSA-N	500.329	5.335	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253533510	LXJJPMRXQSENFL-NYXWLGJNSA-N	590.849	6.962	30	50	KKEA	biogenic
CC(=O)O/N=C1\C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(C)=O)C[C@H]12	257350504	XZLPTBXLHLBGFG-BSQSUTQISA-N	501.752	7.568	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc([C@@H]5CCCO5)[nH]c4c3)C[C@@H]1C)C2=O	888088727	OJLKJYVLORBCQI-LKZCTYKCSA-N	523.973	5.004	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2scc(-c3ccc(F)cc3)c2c1=O	1895518	BTZJCVXYEVCLMI-UHFFFAOYSA-N	519.545	6.200	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](CC(C)C)NC(=O)c1cccs1	2859534	DURPVPUQLOUAGC-SFHVURJKSA-N	533.517	5.780	30	50	KKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2	4080474	MPBMMLRCOQIGOS-PVAZPRTOSA-N	516.597	6.974	30	50	KKEA	
COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4cc(Cl)ccc4Cl)C3=O)n2)cc1	8396577	PUESMGTUNCMNRY-JJKYIXSRSA-N	522.417	6.345	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	27547308	NPDSLGKIRUUREY-HSZRJFAPSA-N	502.964	6.910	30	50	KKEA	
O=C1/C(=C\c2ccc(OCc3ccccc3F)cc2)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2	33354605	YHUMTSDQSOCKGO-GLYXPOMVSA-N	568.582	6.671	30	50	KKEA	
c1ccc(/N=N/C(=N\Nc2ccccc2)c2cccc(C(/N=N/c3ccccc3)=N\Nc3ccccc3)c2)cc1	43761161	SBJNXBSEHDRNQQ-RHPNXWPTSA-N	522.616	8.802	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC	59190294	VFLWKHBYVIUAMP-UHFFFAOYSA-N	536.030	13.441	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1	59895747	WZMASVLKSSRWMM-XMMPIXPASA-N	561.388	5.678	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	100574833	ISIFQGNQYPHJJI-OLILMLBXSA-N	610.545	6.800	30	50	KKEA	
O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1	100706577	MGLKLLCVVNNSNT-YYADALCUSA-N	524.356	5.808	30	50	KKEA	
Cc1ccc(S(=O)(=O)OC[C@@H](OCc2ccccc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)cc1	101141960	HBMFCIXHYWBPOV-ROJLCIKYSA-N	610.750	5.585	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	150339805	VBZSUWNESITEBV-ZXXBDBJNSA-N	763.115	12.288	30	50	KKEA	in-vitro
COc1ccc(CCNC2=C(C(NC(=O)c3ccc(Cl)cc3Cl)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C2)cc1OC	150395041	WHEQUEMXPSMZFV-UHFFFAOYSA-N	641.436	7.079	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463442	GWEAJFAZYLBVED-RDGASKBCSA-N	663.821	8.112	30	50	KKEA	
C=C[C@H](OCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C)C2(C)C	169835518	SUIMSSYQZHKLAO-MBPPLDEYSA-N	847.175	9.016	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O	257372767	KQGBJEZYOYEOPW-CODXMNFUSA-N	522.686	5.057	30	50	KKEA	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc(OC)c1OC	1070638	WCEKOHGEXIYCLY-DNOBIOAJSA-N	552.549	6.175	30	50	KKEA	
CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)c1	2783265	YQUPSMIIXSBSLK-IBGZPJMESA-N	554.741	7.121	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2788539	GKLORYQKVICYHS-KBMIEXCESA-N	500.422	5.935	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Br)c(O)c(Br)c1	2911624	PVPIZGVQQJKNAY-HSZRJFAPSA-N	527.256	7.380	30	50	KKEA	
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	3860915	NUHCTOLBWMJMLX-UHFFFAOYSA-N	624.391	7.497	30	50	KKEA	in-vitro
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1C	5355559	IBBMIUGRZZIXNW-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
COc1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1OC	32496243	KYPXBBGRQMMVRC-QRQIAZFYSA-N	503.400	6.061	30	50	KKEA	
CCOC(=O)c1ccc(NC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	95100481	FOHBKEGDBOPXFE-DGCLKSJQSA-N	643.246	6.674	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681651	XJRHWVMSUNRDCA-UHFFFAOYSA-N	688.087	9.099	30	50	KKEA	in-vitro
O=[N+]([O-])c1ccc(Oc2cccc(/C=N\c3ccc(-c4ccc(/N=C\c5cccc(Oc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])c5)cc4)cc3)c2)c([N+](=O)[O-])c1	150350013	OJMWGLAEDGJOMJ-XCKRHRGHSA-N	724.642	10.072	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c3N2)cc1	169619813	UTWQIDTZDATZCR-XFPJRNFQSA-N	515.561	5.862	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(Cc3ccccc3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226283	OOKSNNJCBKFTNL-XHHZLGMJSA-N	869.021	5.913	30	50	KKEA	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441282	NCPCVVREADBAPY-JLHGEEONSA-N	565.795	6.983	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	253609126	BBJQPKLGPMQWBU-GVTOQYSPSA-N	625.079	13.421	30	50	KKEA	biogenic
CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	1772492519	PLKXUFTWZZOUBY-PWOUOXJGSA-N	500.680	5.143	30	50	KKEA	
O=C(C[C@@H]1S/C(=N\c2ccc(O)cc2)N(Cc2cnc(-n3cccn3)s2)C1=O)Nc1cccc(Cl)c1Cl	1875353373	QKABROMGOYQGNI-OAGTXPOXSA-N	573.487	5.502	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	1132183	WLSNVHVFDLTDLC-KJNHESKOSA-N	529.564	5.016	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nc2scc(-c3ccccc3)c2c1=O	2106527	XDOARCOSYSOPMP-UHFFFAOYSA-N	565.742	6.159	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nc2scc(-c3ccc(F)cc3)c2c1=O	2680328	DLFUZGOJMQNGBO-UHFFFAOYSA-N	543.689	7.141	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416318	PZSMYODEBVBLBO-QUGAMOGWSA-N	519.022	6.131	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	59779784	ZESJDNWGTANZCC-LFVSMIGWSA-N	668.145	11.879	30	50	KKEA	in-vitro,metabolite
CN/N=C(/C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21	102299906	DIBUZWOMXHYDIE-YNGJRKCISA-N	599.685	6.878	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463702	HZMUETVAUGBJME-VMFRQMAUSA-N	648.206	7.612	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1cccc(C)c1	245326870	MSBITWNEBKLAAA-DHUJRADRSA-N	618.755	6.272	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(N2C[C@@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254439891	DYCBCGZSPKZVRY-SPWZTAEVSA-N	913.030	5.581	30	50	KKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)OS(=O)(=O)c5ccc(C)cc5)[C@]4(C)CC(=O)[C@H]32)C1	257356843	KQXNMPZKGZHXNM-GYSNMPGVSA-N	530.727	5.858	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	261524609	VOZHMDQUIRUFQW-DMWGYJTOSA-N	890.250	5.992	30	50	KKEA	
CCOc1ccc(/C=C\C(=O)c2c(-c3ccccc3)nc3n(CCN4CCCCC4)c4ccccc4n23)cc1	334163288	NNJPQCGASAPRQX-JZJYNLBNSA-N	518.661	6.737	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	409413874	LUWMKIRDWVRJIY-KKRMWTDISA-N	535.651	9.401	30	50	KKEA	
CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCc4ns/c(=N/C(=N/c5ccccc5)c5ccccc5)n4C)nnc23)cc1	2325833645	OYDNJOVJIBJWAF-CDHFPJJXSA-N	656.841	7.313	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2OCC)cc1	2531862	NFQSGKDVUXFVRG-WPWMEQJKSA-N	517.003	5.059	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC	2731695	UONYBUPCUXDFNQ-SIBVEZHUSA-N	512.071	6.007	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12	2927656	XPDOTZOSMMGQHT-DJUQAAIZSA-N	511.618	5.790	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1cccc(OC)c1	12413079	PTUJWBQBZIAJDM-VKIDHGPPSA-N	519.594	5.606	30	50	KKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1OC)C(Cl)(Cl)Cl	97994414	KNFRJBBZJNUSKR-QGZVFWFLSA-N	513.875	5.453	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100557469	FMTVNPGDULBHRC-WXTAPIANSA-N	620.993	6.865	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1	150435598	PMSLSEYZZZLOFU-KVKFUISSSA-N	741.891	8.911	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC	150457053	FZIFKBJLIYHAAG-MDLGLMBTSA-N	642.774	7.612	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC	200614634	HEJLGACLDVGADK-YPAXQUSRSA-N	803.307	15.981	30	50	KKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@@H]3CC[C@]12C	253506149	KOUIOTCBGZWINU-JCWQJZTQSA-N	546.489	6.985	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(Br)c(Br)c5)CC[C@]4(C)[C@H]3CC[C@]12C	253506930	ZHFOXALTEOYOCL-JOEGVGDXSA-N	664.563	11.425	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349567	OYTZGYVNBLRRFU-RVTXFTRKSA-N	512.822	9.927	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN1/C(=C/N=C2C(=O)C=Cc3ncccc32)C(C)(C)c2ccccc21	334157041	RFYBNZZLVSVCNB-NIGMFFPCSA-N	567.862	10.367	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC	1501017346	ONDPKGSAWAOCRS-WTRUMRJMSA-N	744.108	7.138	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	1426919	OEHQGUJVKCXWJR-QLXKLKPCSA-N	504.583	5.602	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	4067573	SMBAHXCBDFRXKJ-HJPURHCSSA-N	512.400	5.088	30	50	KKEA	biogenic,in-vitro
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1	97971008	CRQAANBNMAUONN-WJOKGBTCSA-N	554.731	6.792	30	50	KKEA	
CCCCCCCCCCCCCCCCNC(=S)NCCCCCCCCCCCCCCCC	100964451	AMZQAMADELMUOH-UHFFFAOYSA-N	524.988	11.413	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	101500838	PTYMOIWIZBUHBI-OOOSNSGVSA-N	548.082	7.641	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150461178	MCJRIDKPEDKFFD-QMDVFYPZSA-N	696.678	8.656	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150480382	WYANABXJEOPBAU-WGGXKBPPSA-N	677.776	6.945	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533915	UOROQCUKQLETSA-WBYRNNOOSA-N	577.722	5.072	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	261525073	WSLBJQQQZZTFBA-DZXIXZCSSA-N	953.094	8.896	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](Cc3nc4ccccc4[nH]3)c3ccc(F)cc3)C(=O)[C@@]12C	263585308	HEBGSGPIICTNNX-BOKWSFGISA-N	581.600	5.158	30	50	KKEA	biogenic
COc1ccccc1CNC(=O)[C@@H](c1ccc(C(C)(C)C)s1)N(Cc1cncnc1)C(=O)C#CC1CCC1	2325838923	CUWIJKPJRLIBAJ-MUUNZHRXSA-N	530.694	5.034	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OC	2755603	ZEYLULLNUYDEHA-NRFANRHFSA-N	508.478	5.358	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1	4531524	PWWBCLJSKVOECF-QEWUMVGNSA-N	667.416	9.031	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCOC)cc1	16731641	BQGDFUPTILNBGQ-GDLZYMKVSA-N	529.633	5.978	30	50	KKEA	
COc1ccc(/C=N/N(C)c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c(OC)c1	22591036	PDSCZRRCARBFPC-OGLMXYFKSA-N	503.400	6.061	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(C)cc2)nc1C	97966934	YSXGXWWJIBTCAX-HHHXNRCGSA-N	582.678	6.607	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	100076624	CIZHBHLDOQFAAS-CJAUYULYSA-N	540.454	5.868	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	100076649	RDNRFMJRXXIZHQ-GOXGLGGOSA-N	553.655	5.947	30	50	KKEA	biogenic,in-vitro
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	222475389	CXMQPDCTRXYJQU-YBZFOXLFSA-N	532.593	5.077	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C	252347101	VPZQQMZIGOADDZ-CEODECERSA-N	527.709	5.526	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12	1848349964	VNRLCKBQNVNWFW-BSPFGIBGSA-N	548.531	7.032	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(Cl)cc2)N(Cc2cc(-c3cccc(Cl)c3)on2)C1=O	2325874402	LEXVQFSNAGJLRM-SXTXFEDFSA-N	565.482	7.117	30	50	KKEA	
Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)c(C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)c1	2325899818	YOQNFMAMSSHQQR-SSEXGKCCSA-N	657.554	5.219	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccc(F)cc2)cc1	718142	SWQHCHPDOJCYLR-ICACTRECSA-N	540.635	6.889	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1202081	RCYREOWYMTYXMJ-VVFBEHOQSA-N	523.629	5.851	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)N(c2nnc(SCc3cccc(C(F)(F)F)c3)s2)C2=C1C(=O)CCC2	1445839	XMCMZVSDLOANDB-IBGZPJMESA-N	529.609	6.685	30	50	KKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1445840	AEUYFQRYTJMXIZ-MRXNPFEDSA-N	516.475	6.665	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1	2759148	GWEFGFHLGDWRBG-AREMUKBSSA-N	550.486	6.682	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(Br)cc2)cc1	2963235	XUBGKVMJZNTWOM-RBBQXQBVSA-N	552.512	8.848	30	50	KKEA	
Cc1nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c(-c2ccc(Br)cc2)c1C(=O)Nc1ccccc1	8399181	NROPECLLGDLTPJ-UHFFFAOYSA-N	621.354	7.681	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O	85556537	YQMUIZXKIKXZHD-UMKNCJEQSA-N	672.925	10.846	30	50	KKEA	endogenous,in-man
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C	97969497	WDSBAXTZOSRDIM-AREMUKBSSA-N	637.541	7.605	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	100079669	KGDBLLAEZBFXTN-WBBHLRKXSA-N	547.139	7.424	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	100574840	UHHNMSBZGDALBH-SSOJOUAXSA-N	534.867	6.588	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100701577	MRARVPKFPDUQRC-HSZRJFAPSA-N	537.041	8.103	30	50	KKEA	
COc1cccc(C/N=C(/NC(=O)c2ccc(C(=O)/N=C(/Nc3ccccc3OC)SC)cc2)SC)c1	101127109	QKDZKGVBDKZGRX-UHFFFAOYSA-N	536.679	5.324	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150445071	YYWQOSSROGXSSI-CDMMYUFDSA-N	639.129	7.487	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CO[C@H]([C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC	150668031	SSIXEULIHSQFFO-PDKVEDEMSA-N	957.516	17.225	30	50	KKEA	
C=C[C@@]1(C)C[C@H](OC(=O)CS[C@H]2C[C@@H]3CC[C@H](C2)N3C)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O	247847286	STZYTFJPGGDRJD-PZQZMHKPSA-N	517.776	5.251	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254439889	DYCBCGZSPKZVRY-JOTPONILSA-N	913.030	5.581	30	50	KKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1	2927321	PTDOERBWJJUYBW-PIKZIKFNSA-N	537.678	5.370	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	6212950	QRZCTDCDDZWZSA-HSZRJFAPSA-N	593.639	5.558	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(C)=O	8195641	PHEDXBVPIONUQT-LQLWEASQSA-N	616.836	5.753	30	50	KKEA	in-vitro
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CSc3nnc(N)s3)c(C)s2)C2=C(CCCC2=O)N1	12372418	AUIIZLJHYBBTRF-JOCHJYFZSA-N	523.709	5.389	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC	38156352	AFSHUZFNMVJNKX-PSTXGLHGSA-N	621.000	11.509	30	50	KKEA	in-vitro
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCC	102192961	IYCYEZLMOLRFAN-KHURFZHGSA-N	643.947	5.827	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150445718	QXFMDUZJAZNDKG-WYNCGZBVSA-N	631.751	7.098	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCS)OC(=O)CCCCCCCCCCCCCCC	163715805	RQBQPUJOUVAJJC-PGUFJCEWSA-N	709.024	11.467	30	50	KKEA	
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCC	2069352051	GGUUIWWDYGCLGD-PEUFKYGBSA-N	665.053	12.304	30	50	KKEA	
Cc1ccccc1/N=C1\S[C@@H](c2ccc([N+](=O)[O-])cc2)CN1C(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2	2325833797	SORPBCRZMOVECU-DHNPGHBQSA-N	649.147	9.349	30	50	KKEA	
C[C@@H]1Cc2cc(-c3ccc(CNC(=O)Nc4ccc([C@H](C#N)c5ccccc5)c(Cl)c4)cc3)ccc2O1	2325879146	KCEHXUFLNDDLLC-PIIWDFAUSA-N	508.021	7.308	30	50	KKEA	
COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	1120708	UGNXIIACIUIKOC-GDLZYMKVSA-N	521.529	6.044	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCCOC)cc1	100674630	PINMMARQMWYBBO-PMERELPUSA-N	543.660	6.368	30	50	KKEA	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(-c3ccc(/N=C/c4c(O)ccc5ccccc45)cc3)cc2)c([N+](=O)[O-])c1	106964956	QZDBUOJDLNVGRI-OCSSWDANSA-N	549.499	7.431	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCCC(C)C	150422214	VVFUEDKKESHPCC-RIEKNRFYSA-N	689.831	7.743	30	50	KKEA	
CCCCCCCCCCCCNC(=O)c1c2nc3c(C(=O)NCCCCCCCCCCCC)ccc(C)c3oc-2c(C)c(=O)c1N	150500185	BAKJBCFTBIDRPC-UHFFFAOYSA-N	662.960	9.793	30	50	KKEA	
C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]43C)[C@@H]21	253387668	SEOJRLKLAQEBSW-ILZBJCSVSA-N	631.898	7.386	30	50	KKEA	biogenic
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCCC/N=C/[C@]34CC[C@@H](O)C[C@@]3(O)CC[C@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501844	FXOWIGCIDJMTMG-NQZGEVANSA-N	861.130	5.334	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@@H]5C	253502280	BVMVRPVYRJQROP-PYSFMBRDSA-N	556.872	9.095	30	50	KKEA	
CCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	253502687	OWFITFPJEGOCHV-CKFWBDHASA-N	570.943	11.979	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772491532	KGBLDQMBZWQJJO-UFYAIUPUSA-N	506.687	5.592	30	50	KKEA	
CC(C)=CCOC(C)(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(C[C@@H]7OC7(C)C)ccc6c5C[C@@H]4CC[C@]3(O)[C@]23O[C@@H]3[C@@H]1O	2332918158	VXPUAHVJHZWWBW-HATUZHQTSA-N	605.816	5.670	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cc2cccc(OC)c2o1	1123509	OLOQWJHQVLWKGO-UHFFFAOYSA-N	535.370	5.657	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	1168232	VTPVYIFYCAVANL-PIIWDFAUSA-N	501.424	6.760	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(O)cc2)cc1OC	1461100	AIHSZONOIAHCDV-SMSORMJASA-N	524.617	5.718	30	50	KKEA	
C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)N3c4ccccc4Sc4ccccc43)nc21	2758144	HYCQQIPIMHTXOM-JOCHJYFZSA-N	509.660	6.866	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(OC)cc4)c3C#N)c3ccccc3n2)c1	2789279	DBQYKPVRZUTINF-UHFFFAOYSA-N	519.626	7.470	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	4046878	VZYHJVWPCSXMQG-OUTSHDOLSA-N	502.655	5.474	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)c(OC)c2)cc1C	9173500	MPMXGXXNXOAOJA-NDEPHWFRSA-N	538.685	5.501	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	33354682	QHALWPNBLRJJLP-IJAHGLKVSA-N	632.713	7.022	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c(OC)cc1Br	59596016	YCBDKRQXCXWNPC-PVRZRQTBSA-N	572.452	5.143	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559853	GVQKZXPLGSCPKI-IIMAJNMQSA-N	608.518	7.082	30	50	KKEA	
CC(C)=C1[C@H]2CC[C@H]1[C@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]2COS(=O)(=O)c1ccc(C)cc1	104057110	IMEJBNNLSILBOW-QORCZRPOSA-N	504.670	5.023	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118917809	WDPYZTKOEFDTCU-DNJDQCCRSA-N	630.882	7.928	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO	150566661	XZNFCHBDPWUZBV-LWAFNENMSA-N	785.053	10.945	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@@H]2[C@H](C)C(=O)[C@H](OCOC)[C@H]3CC[C@@]4(O[C@@H]4[C@H]2S(=O)(=O)c2ccccc2)C3(C)C)COC(C)(C)O1	150663707	IIMNSQDIEBQEAY-LDLWLSAFSA-N	698.875	5.529	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1	245228884	IEWBOEQRYQJVCO-DIKHQHBXSA-N	658.578	7.742	30	50	KKEA	
C=CC[C@H](C)C(=O)N[C@](C)(CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)ccc1Cl)C1CC1	1875294713	UQGFDLKOYTWUNL-HMILPKGGSA-N	612.114	5.967	30	50	KKEA	
C=CCCO[C@H](C)C(=O)N[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)ccc2Cl)C1	1875295125	RKLASERHBPSWRR-IFMALSPDSA-N	594.561	5.077	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br	2776164	FWODIQDIUTXXKV-HRFSGMKKSA-N	536.466	6.305	30	50	KKEA	
Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2854056	QQMGLKUZNANIQE-UHFFFAOYSA-N	538.551	6.098	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1C	9173517	MPMXGXXNXOAOJA-MUUNZHRXSA-N	538.685	5.501	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	20057940	MHGLXONIBVJMBX-MHZLTWQESA-N	508.659	5.349	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1OC	59735492	OOPIBKKGCVISMZ-FLASPHMUSA-N	598.696	6.120	30	50	KKEA	
O=C(CNC(=O)c1ccc(C2=NO[C@](c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F	95564636	OXDDDHGGRFRLEE-HSZRJFAPSA-N	625.875	6.503	30	50	KKEA	in-man
CN(/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1	100342469	ZZVVBMMXJMNQFJ-KLPHOBTLSA-N	533.298	6.739	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100576030	XUIBTJBRFNDSGY-GTYOFVGBSA-N	588.100	6.600	30	50	KKEA	
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCCC	137346658	NSXLMTYRMFVYNT-NDXBPPPKSA-N	645.022	11.841	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OCC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC	137717436	XUURJMJXATZVHU-UUWRZZSWSA-N	566.952	11.814	30	50	KKEA	
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150342672	VJPLPULMKIMOSI-UHFFFAOYSA-N	708.127	7.992	30	50	KKEA	in-vitro
Cc1ccc(S(=O)(=O)N(c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1	150348357	FDNFHLJVTYLIFU-UHFFFAOYSA-N	657.817	7.943	30	50	KKEA	
Cc1ccccc1NC(=O)C1=Cc2ccccc2/C(=C\Nc2c(Cl)cccc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=O	162553841	NPFBCKBTYWQRDB-XMHGGMMESA-N	646.968	7.270	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	217639945	DXSPEPKHQCMJID-VXYCCBPDSA-N	521.569	5.723	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(OC(C)=O)c(OC(C)=O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253522783	RLTNPSUYHTVNOC-ONEWQVDSSA-N	730.983	9.683	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772491553	ASDBHPOHBLHBDB-FBRLHWFOSA-N	520.670	5.469	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	2108452	SEDAQKKDYOENFG-VWLOTQADSA-N	560.872	6.221	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2801504	JIKZQIGUGFJSML-PPHZAIPVSA-N	510.461	7.231	30	50	KKEA	
O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95100591	VVZJMRXXDRGRBP-UHFFFAOYSA-N	627.379	8.490	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1	97967038	DNBRIAFRHJHESA-SANMLTNESA-N	571.512	5.093	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	100726788	QKIKWSNOUGNHEA-QHCPKHFHSA-N	615.937	9.029	30	50	KKEA	
Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F	150338958	VJEVAXUMNMFKDT-UHFFFAOYSA-N	974.552	14.106	30	50	KKEA	in-vitro
Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)cc(Cl)c3O)cc2)cc1	150353371	SOKYWLOUQVHLKF-KBVBXEEASA-N	633.167	9.022	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150460658	IEOXKJNPQFGQCR-VEZPTTSMSA-N	641.101	6.935	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150462847	GDOOMUPVZBWQEQ-QXCFGMLZSA-N	634.710	6.842	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	195973538	GVHNMUOGGQCAMY-WGLMBHKJSA-N	819.223	13.848	30	50	KKEA	
COc1ccc(N=C2S/C(=C/c3cc4c(cc3OC)OCO4)C(=O)N2CCc2c[nH]c3ccccc23)cc1	245312908	YQHMERPFMFOAMB-QVPKUCOYSA-N	527.602	5.761	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CCC(c2ccccc2)(c2ccccc2)O1	245391954	OHAANEIIOVTZON-LITYMUBDSA-N	508.746	8.647	30	50	KKEA	biogenic
Cc1ccc(NC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@]3(C)C2)cc1	252346853	IOQDUGCPGORFQZ-CASPSZNOSA-N	573.862	8.665	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]21C	253501604	MGUKBGMXAHYHQC-ODNDFUPWSA-N	546.708	5.061	30	50	KKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	832953	PSKHEOWBDKNJRY-UHFFFAOYSA-N	536.406	5.796	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	1075080	KNOBFZGFXJONAZ-QUGAMOGWSA-N	555.469	5.067	30	50	KKEA	
CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)c1	2783266	YQUPSMIIXSBSLK-LJQANCHMSA-N	554.741	7.121	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4112762	WIYVQIUCFPXCLE-VKGTZQKMSA-N	596.518	6.409	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	4636703	BUOBHSWCFBNMNK-OAQYLSRUSA-N	505.334	6.075	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	9379836	RRHDTTDDLBKSSI-VWLOTQADSA-N	525.432	6.654	30	50	KKEA	
CCOC(=O)c1ccc(NC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	95100480	FOHBKEGDBOPXFE-WCQYABFASA-N	643.246	6.674	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100669799	DGPJKCJCQMCTMP-WINIVTDRSA-N	536.981	7.359	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	101128368	JRLXFSVHUCENDO-RJFKIUDMSA-N	581.477	5.540	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl	104145592	RCOPXECDKHWPMT-NRFANRHFSA-N	539.888	7.429	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cccc(I)c3)cc2)[C@@H]1c1ccccc1	108199148	VQQYMPGBTGRFNS-HSKNAQPBSA-N	526.377	7.143	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150469949	KQNDPJWQAGXGHK-WGGXKBPPSA-N	694.231	7.459	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC	169623068	QTNYDZPWHCXVJM-RVBJRAFISA-N	899.395	17.309	30	50	KKEA	endogenous,in-man
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253499671	LXCNPSDULNZQOW-WTUCEEQESA-N	572.874	9.262	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	1772820074	HMTHVBZILGKTGT-DKMYCRPUSA-N	528.730	6.581	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC(C)=O)cc1	666990	MHANWIIDIMKKSF-BZWCRFLISA-N	503.595	5.324	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4112682	IMTZAABVRCJMTN-XJFCNFDWSA-N	529.677	6.722	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	8414976	NZCCEYRIOMNUCB-HMILPKGGSA-N	500.545	5.974	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9435204	YVBQQIOZDOUOJG-DLLPINGYSA-N	515.569	6.805	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1C	97966917	GGSZPINMMQFCSU-SANMLTNESA-N	571.512	5.237	30	50	KKEA	
O=C1/C=C\C(=O)C2(CCCC2)C(=O)/C=C\C(=O)C2(CCCC2)C(=O)/C=C\C(=O)C2(CCCC2)C(=O)/C=C\C(=O)C12CCCC2	100661502	DHMKVKVOAAPRDW-LUHLCGLTSA-N	600.708	5.019	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1	100679427	QXUXFTMTSIADJG-DEOSSOPVSA-N	580.659	5.607	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1O	101016434	RCFORVWNBSQWFZ-UHFFFAOYSA-N	547.718	7.521	30	50	KKEA	
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	102190983	QOJBRSNGFBBNKT-IZLXSDGUSA-N	637.792	7.219	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	150349632	WNIFXKPDILJURQ-VMGXRNDYSA-N	723.180	13.133	30	50	KKEA	
COc1ccc([C@H](CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2c(C)[nH]c3ccccc23)cc1	253406211	ITYYJQRGOHGCIZ-MYLKVJTCSA-N	606.675	5.789	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1c[nH]c2ccccc12	253499953	RYUZWKQPBYZZGG-ZIWXWKTQSA-N	530.709	6.051	30	50	KKEA	biogenic
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1	263586398	UBEDWCOUGYIKIS-KAECXJSPSA-N	548.591	6.383	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)NCCCNc2ccccc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595823	CXFQWIHCDFBKMY-DTNGWZOYSA-N	665.139	5.599	30	50	KKEA	biogenic
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(Br)cc1	8395957	UUZXFWTYLIERMI-NDEPHWFRSA-N	515.451	6.835	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	59696275	NUWXYZYFUCDFPK-UEGGZXHXSA-N	552.067	6.367	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97950956	DFIIVVGDGFKBRX-JOCHJYFZSA-N	568.011	7.785	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100556707	WOFLXKHCJHZUJA-SMSORMJASA-N	542.031	6.216	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	100574788	FEOZCRONQVYOJT-IEWVHIKDSA-N	572.101	6.860	30	50	KKEA	
CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(/C#N)c1ccccc1	150353231	NFEFLNJWJYPWIZ-WMILAWAJSA-N	678.339	8.636	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150457516	NRFLOGLIMJYIIX-QJGFIUGVSA-N	645.778	7.488	30	50	KKEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	253597597	LDPSLHPYNJXLBU-VFPOIZLLSA-N	560.797	6.288	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc([C@H]5CCCO5)[nH]c4c3)C[C@@H]1C)C2=O	888088730	OJLKJYVLORBCQI-ZWWSHJBASA-N	523.973	5.004	30	50	KKEA	
C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3[C@H]1OC(C)=O)C2(C)C	1772820227	JPYYWXPAHJBKJX-SLSJDEROSA-N	522.638	5.239	30	50	KKEA	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1cc3c(cc1O)O[C@@H](c1ccc(O)cc1)[C@@H]3c1cc(O)cc(O)c1)CC2=O	1772820407	DBXQAEOPCKROBN-WADLQOCVSA-N	650.724	7.983	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC	1181910	LSBRICPLGPFHAA-OQRWROFFSA-N	505.958	6.245	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2542090	UPSLMWSDSMQJCT-JIPXPUAJSA-N	502.536	6.706	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCC)cc1	2771794	WLAIWROOYCCGMP-DWACAAAGSA-N	505.611	5.035	30	50	KKEA	
CCOC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)sc2c1CCCC2	2806961	GSBKJLDVCKPRHL-UHFFFAOYSA-N	535.569	6.080	30	50	KKEA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	4577710	QKCMKUNMRQLIII-VHNXJUCRSA-N	570.925	5.880	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(F)cc2)c(C)c1	5355082	PVVZHKIPSOIXEQ-QFIPXVFZSA-N	538.597	5.647	30	50	KKEA	
c1ccc(/N=N/C(=N/Nc2ccccc2)c2ccc(C(/N=N/c3ccccc3)=N\Nc3ccccc3)cc2)cc1	43761162	RXDVPZKPHYWZEI-CNLTUREFSA-N	522.616	8.802	30	50	KKEA	
CCCCCCCCCCN(CCCCCCCCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O	95682022	UXLQPBDURFGMNM-UHFFFAOYSA-N	638.762	9.346	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	98048818	MXXAYPDISSOEOL-RUZDIDTESA-N	540.454	5.814	30	50	KKEA	
CCCCCCC[C@@H](Nc1ccc(N[C@@H](CCCCCCC)n2nnc3ccccc32)cc1)n1nnc2ccccc21	100001139	QJLDDHRAHMBLPX-AQOUDTPCSA-N	566.798	9.118	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1O)c1cc(C(=O)O)cc(C(=O)O)c1	100308834	OBCOPYLXZAHBGX-UHFFFAOYSA-N	603.800	9.850	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	100722460	CZGXELKPGUEALF-NRFANRHFSA-N	552.336	9.284	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O	150393863	DYKYJDVKAMTRED-UHFFFAOYSA-N	704.952	8.989	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422206	OFLMJCYBXKLZRE-QMMFTLRZSA-N	649.750	6.807	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261523618	SMJGVXNFFICYOY-VYLPVBTBSA-N	953.245	10.671	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442771	IWFZDPFLWBZYKV-OTZZTEPESA-N	735.186	5.362	30	50	KKEA	
C#CCCC1(CCC(=O)Nc2ccc3cc(NC(=O)CCc4c(C)nc5nc(C(F)(F)F)nn5c4C)cnc3c2)N=N1	2325895335	YPHLROBVFYLVPM-UHFFFAOYSA-N	577.571	5.174	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19798577	FBXRCVPFHWSREI-XRHLQHRESA-N	505.998	5.916	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	59844663	IWOCRYKSOJBYNE-PIKZIKFNSA-N	537.678	5.457	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97950909	CTDKSULELLTLEK-HSZRJFAPSA-N	537.041	8.185	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	100675296	MDWLEDUBHLDRBT-HHHXNRCGSA-N	590.742	7.350	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838900	RNGTTYDLYNPKJI-SXBRIOAWSA-N	581.807	8.680	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150460450	ALQKXVGNBJDBLA-LHKMDIPOSA-N	661.777	7.107	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150473622	FCQKMIILEQPXIK-MIOXIQPJSA-N	694.231	7.459	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O	253501906	KQKIBPHENIYGEF-ZEFDBVHCSA-N	741.990	5.238	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C	253533086	AFMDVWTXOYCNIM-QJWLRZTQSA-N	529.725	6.367	30	50	KKEA	biogenic
O=C(CCCC#Cc1ccccc1)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1	1875353563	YCSYYPWRFRNARI-UHFFFAOYSA-N	509.403	7.571	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	853909	JPJGDYMZWKMZAG-LFVRLGFBSA-N	530.802	5.366	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4112654	QHYXCHWZBFOCMQ-DWACAAAGSA-N	508.058	6.690	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2)cc1	16729522	XWTAXIREUVLUAZ-QFIPXVFZSA-N	520.607	5.590	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	16805527	YGFOVXFMUWQLDA-QFIPXVFZSA-N	522.598	5.982	30	50	KKEA	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	59641070	QAGIXCRBQCTUHQ-NDEPHWFRSA-N	549.502	7.908	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc3c(cc2Br)OCO3)cc1	59844554	KFHKMMHGGFDJBK-MRDQGFSESA-N	554.437	5.500	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC	100068488	BFTGWUUHOMAGPO-DHUJRADRSA-N	596.978	11.177	30	50	KKEA	endogenous,in-man
Cc1cc(C)cc(C(C(=O)N(O)[C@@H]2CCCC[C@H]2N(O)C(=O)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1	100532471	UXJIDQVUTGVBNI-XPSQVAKYSA-N	646.872	8.865	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(OCC)cc2)cc1	100675299	CCDDFJHGEINEFS-SANMLTNESA-N	592.714	6.625	30	50	KKEA	
C(#Cc1cccc(-c2nc3ccccc3nc2-c2cccc(C#Cc3ccc(Sc4ccccc4)cc3)c2)c1)c1ccc(Sc2ccccc2)cc1	150346519	YKVUFXLYTLXGLO-UHFFFAOYSA-N	698.916	12.066	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCC	166791563	QDICJGWYEVKHJA-KXQOOQHDSA-N	667.069	12.528	30	50	KKEA	
CCOC(=O)N1CCN(C2=C3NC(=O)C(C)=CC=C[C@H](C)[C@@H]4OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]5(C)Oc6c(C)c(O)c(c(c6C5=O)C2=O)C3=O)[C@@H]4C)CC1	254736558	DNENKAQJQROMKF-FDYWMFCNSA-N	892.012	5.530	30	50	KKEA	biogenic
C[C@H]1CC(=O)C=C2CC[C@@H]3[C@H]4CC/C(=N\N=C5/CC[C@@H]6[C@@H]7CCC8=CC(=O)C[C@@H](C)[C@]8(C)[C@@H]7CC[C@]56C)[C@@]4(C)CC[C@H]3[C@]21C	261490467	SUDAZYBPONYEQT-BSHHSJQFSA-N	596.900	9.339	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	1857525139	RYYYEQDZTJMHCQ-DBYFNZDFSA-N	500.808	9.884	30	50	KKEA	
CSCC/N=c1\scc(-c2ccc(C)c([N+](=O)[O-])c2)n1/N=C/c1cc(F)ccc1Oc1cccc(Cl)c1	1875320523	SNAYZBIKFXPKTI-OYHOYBIVSA-N	557.072	7.164	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4112763	WIYVQIUCFPXCLE-HMILPKGGSA-N	596.518	6.409	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731493	VEPTYOXCFBHRHX-MUUNZHRXSA-N	508.549	5.887	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(F)cc2)nc1C	16805385	LBZQONRAOMYBRJ-HXUWFJFHSA-N	510.518	5.164	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)ccc1OCC(C)C	97967047	LSQRGCCOAXAQCM-SANMLTNESA-N	571.512	5.093	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1	97970951	XJYLMCJNTDSATE-NDEPHWFRSA-N	543.620	5.402	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(SC)cc1	100674000	NUXISBIELAMQPK-UCGXPXSYSA-N	535.662	5.131	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2C)SC1=S	100839757	RCWBDOPRKYFKCF-HFTWOUSFSA-N	547.790	8.198	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150442660	JPZJVEQSSBQFFX-YKGWIAGDSA-N	636.970	7.354	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150445300	DUCWJVUCEVKFER-UUALVTFQSA-N	636.723	5.849	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150445579	WLDZAZUWZKYCOL-GYBOJBDRSA-N	647.778	7.359	30	50	KKEA	
O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(F)cc1	150445938	FBNGJCSCUIMSOY-UHFFFAOYSA-N	630.447	6.977	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150461452	NWBXBFHSXWCVNY-LOOKCOSASA-N	631.751	7.098	30	50	KKEA	
Brc1nc(Br)n(CC#CCn2c(Br)nc(Br)c2Br)c1Br	150496468	FUIYEJVAIHTTEB-UHFFFAOYSA-N	659.594	5.358	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)c(Br)c3N2)cc1	150655845	GGRKOBNKNQEBMI-PAXLWEDBSA-N	636.538	7.651	30	50	KKEA	
COc1ccccc1[C@H]1[C@@]2(C#N)CN(c3ccc(Br)cc3)C[C@@]1(C#N)C1=NCN(c3ccc(Br)cc3)CN1C2=S	150661717	XDCYKGLGNQBZBJ-KXTWMDTESA-N	676.438	6.321	30	50	KKEA	
CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc1	245310707	KCMGKKHKRKXFOT-FFMUDUJVSA-N	534.619	5.815	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253502191	MONAOJUXJOXWQB-AWKGWFNVSA-N	738.962	10.123	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017371	RXEAEJDDQFAFLW-WRDMRFQDSA-N	876.223	5.602	30	50	KKEA	
CCCCCCCCCCCCCCCCNC(=O)Cc1c(-c2ccc(OC)cc2)oc2c1C(=O)[C@@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@H](C)C2	1848443534	ZCYBNLFZVNENJS-KPRDSAADSA-N	750.373	10.155	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	1075083	KNOBFZGFXJONAZ-MRDQGFSESA-N	555.469	5.067	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	2788536	GKLORYQKVICYHS-DFBJGRDBSA-N	500.422	5.935	30	50	KKEA	
CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)c2C#N)sc2c1CCC2	2843238	XOBIPCQDGILANI-UHFFFAOYSA-N	599.734	6.762	30	50	KKEA	
Cc1cc(C(C)(C)c2ccc(Oc3ccc(C#N)c(C#N)c3)c(C)c2)ccc1Oc1ccc(C#N)c(C#N)c1	3123145	GIQKPTWXMAKFHE-UHFFFAOYSA-N	508.581	7.701	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	6189599	KCEWBLALPKPKCW-UHFFFAOYSA-N	581.648	5.689	30	50	KKEA	
COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N	20353189	PZIGLNGUFYEHFZ-VFLNYLIXSA-N	521.634	5.712	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	97950903	YIFNREWHZZCZGX-JOCHJYFZSA-N	523.014	7.877	30	50	KKEA	
Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)c(I)c3)cc2)cc1I	100003970	MRDRWHKTHQIPOW-BKHCZYBLSA-N	564.208	7.014	30	50	KKEA	
CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	252517304	FELYAZAWTURXNF-KWJIWYEDSA-N	867.127	6.150	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253499698	MISRCEKKHJVMIX-ZYGPKYHGSA-N	574.718	5.504	30	50	KKEA	biogenic
COC(=O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)c1ccccc1	1772491828	UDTIWETZANRPHP-MHHXKYICSA-N	534.697	5.558	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc3c(c2)OCO3)cc1	667074	XZQVKCKCZMCGHC-JHOBJCJYSA-N	523.585	5.529	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718124	SXGANHMVGCHPAB-NGQVCNFZSA-N	506.602	6.092	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@H]3c2ccccc2Cl)cc1	970050	VQMQBZHHGLPEHF-BGOLNKOXSA-N	515.053	7.295	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	2108569	QISIUGIBVMXUSU-QFIPXVFZSA-N	576.871	5.790	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2727135	VIVPMGSKCXLHME-BCHFMIIMSA-N	509.986	5.010	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1	18172520	KVHQWLXYAHWXRY-QNLPTKCRSA-N	513.081	8.129	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)c(C)c1	24115945	QNNDGHMSXOXADG-DEOSSOPVSA-N	527.459	5.242	30	50	KKEA	
Cc1c(CCC#N)c(N2CCN([C@@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N	50861243	SABZDWWUCLDGFU-HKBQPEDESA-N	545.090	6.689	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc([N+](=O)[O-])c1O	59595969	QTJIQAZNCSNGEQ-WXTAPIANSA-N	530.533	5.007	30	50	KKEA	
O=C1/C(=C2\Nc3c(Br)cc(Br)cc3C2=O)Nc2c(Br)cc(Br)cc21	100035972	PTWYQANXSNMUTI-BUHFOSPRSA-N	577.852	5.865	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S	100871337	INETUQVUNOIXAD-BWAHOGKJSA-N	507.700	7.549	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S	100871585	VYKWCSFWCNODLZ-VHXPQNKSSA-N	525.671	5.743	30	50	KKEA	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br	150345307	CQRCJOLFCXVADJ-XJFUGUKISA-N	862.670	8.613	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150469583	SSYOSIZMFQTOLQ-TXTDGAROSA-N	647.750	6.792	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	150606831	VJLLLMIZEJJZTE-DKZZKAIRSA-N	700.055	7.387	30	50	KKEA	in-vitro
N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2cccc(Br)c2)N2c3ccc(Cl)cc3C=C[C@H]21	229886696	ICYAGPJHQUJERY-ISJGIBHGSA-N	514.810	6.387	30	50	KKEA	
C/C(=C\c1ccccc1)C(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	253531116	XPGJTNGXZCEOMN-YREYNBCASA-N	546.905	10.760	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1	257350163	VFGHBIXKSXXDAP-QQXWZLDNSA-N	582.935	9.826	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc(-c5cccnc5)[nH]c4c3)C[C@H]1C)C2=O	888089862	LJZTYACDXBOADE-GMYLUUGSSA-N	530.968	5.214	30	50	KKEA	
COC(=O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccccc1	1772491830	UDTIWETZANRPHP-XLPDTBAHSA-N	534.697	5.558	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1C(=C(O)N(C)C(=O)N1C)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O	1772492843	GLPZBOYQAAZFCE-INFYLKHNSA-N	643.436	5.058	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	797887	YAUICSYDROBYOS-NRFANRHFSA-N	521.323	5.359	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(OC)c(OC)c2)cc1	861279	HLKOVGOJHIGJSU-PIKZIKFNSA-N	505.611	5.273	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	1082084	ZXNCQEVWDZYXPJ-XJFCNFDWSA-N	523.629	6.199	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(Br)c1	1148969	GLYFMFTXGWLWKG-OYHNWAKOSA-N	502.430	5.444	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OCc1cccc(F)c1	2743601	XGEYUAFDWGSXEH-XMMPIXPASA-N	528.418	5.944	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@@H]2c2ccc(OC)cc2)nc1C	5919107	SEYWPCVNTXMGIB-DEOSSOPVSA-N	562.644	5.683	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1I)C(Cl)(Cl)Cl	97950757	LLYXHCQPFMRXEE-NRFANRHFSA-N	575.790	8.217	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	100669930	WJROOLPAWRQLHE-OAQYLSRUSA-N	539.779	6.728	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	100680408	PLBUWKQJWBYOHP-LJAQVGFWSA-N	624.715	7.548	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@]2(F)[C@@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)F	100787043	LWRNQOBXRHWPGE-XZIMBLGRSA-N	512.081	6.148	30	50	KKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150340810	OJMBMWRMTMHMSZ-UHFFFAOYSA-N	814.120	9.528	30	50	KKEA	
Cc1ccc(Nc2c(Nc3ccc(N/C=C4\C=Cc5ccccc5C4=O)cc3)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])cc1	162181954	PKCFLRHPPXMPQR-DYTRJAOYSA-N	720.623	9.160	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(C(F)(F)F)cc1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2	217696569	PWQPUCYSRZKYQY-DVHCVUMVSA-N	583.584	6.206	30	50	KKEA	
CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	252428223	VAEZLCHCFUMAGF-JRTXCKPNSA-N	500.595	6.167	30	50	KKEA	
Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)CC2	504459693	HWNTUZZIIIELKM-PMERELPUSA-N	662.809	5.299	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888089049	FDOLKNXDQJCOFQ-YSIWOXGRSA-N	692.209	6.578	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1	888089802	IRCFUGXMRXYCDE-LBXSZUEGSA-N	683.062	5.272	30	50	KKEA	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl)c1ccccc1	1875294270	PVYWINKGKSUWLV-CONSDPRKSA-N	681.255	6.168	30	50	KKEA	
C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@@H]12	2080959830	VXHGZMADPGKYHA-HVBHFNKKSA-N	556.831	9.080	30	50	KKEA	
N#Cc1ccc([C@@H](NS(=O)(=O)c2cc3c(cc2Br)COC3)c2ccc(Cl)cc2)cc1	2325874731	YYFLUKUQRXMFQT-JOCHJYFZSA-N	503.805	5.072	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	857627	HGGLKSMWCUHTPK-AREMUKBSSA-N	505.958	6.671	30	50	KKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	1214054	LYSDSVPXIPAAPA-RXAIFQJESA-N	533.378	5.886	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460981	MNRABOZNVIBHCU-JCOAXYOVSA-N	570.642	5.427	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	2849105	WHRYNVLHLWOXCQ-FQEVSTJZSA-N	564.456	5.363	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	59706310	MREUJAHYIJDZSX-YKGWIAGDSA-N	618.524	6.537	30	50	KKEA	
O=C(Nc1ccccc1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575360	ZNSJFNNRKLUACB-WPRPVWTQSA-N	571.183	6.498	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O[P@@](=O)(O)OCCN	97972510	BLMYNJDXEOSYBR-OTMQOFQLSA-N	718.010	11.053	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	100701576	FSFLGJKHCZBOEB-NRFANRHFSA-N	577.877	8.793	30	50	KKEA	
CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	150339366	INBQSOALTMPZQK-LGMDPLHJSA-N	698.021	6.805	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2ccc(/N=N\c3ccccc3)cc2)cc1)c1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=N\c4ccccc4)cc3)cc2)c([N+](=O)[O-])c1	150348464	HFCRKJUWDMUWDC-BTOLICMQSA-N	777.797	12.365	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S	150400061	IUGHNOHGOYCMNU-GTWSWNCMSA-N	650.697	9.987	30	50	KKEA	
C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1	150425190	CSAJFWSHABIKSP-UHFFFAOYSA-N	635.407	6.346	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1ccc2c(c1)[C@@H](C)CC(C)(C)N2C	226074164	IQDYQVRNAJYZQX-PNRIWCBHSA-N	516.689	7.482	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCC	1501017250	JBJSVLZKWGLXMO-XSXRAWBPSA-N	804.075	5.481	30	50	KKEA	
Cc1cc(C(C)(C)C)cc(C)c1CCN=C(NCc1ccc(F)cc1)NC[C@H](c1c(F)cccc1F)N1C[C@H](C)O[C@H](C)C1	2325830154	AQTVMYXOQVEBSD-YPMZNXIVSA-N	608.793	7.147	30	50	KKEA	
C=C1OC(=O)/C(=C(\O)[C@H](C)[C@H]2[C@@H](/C=C(\CO)[C@@H]3O[C@H](/C=C/C[C@@H]4CC[C@H]([C@H](C)OC)O4)CC[C@H]3C)CCC[C@H]2C)C1=O	2332918155	VWTZTAGDUMCULM-QQKPZXOUSA-N	586.766	5.758	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2cccs2)cc1OC	719045	PGJNQOIPYBMJNZ-HMILPKGGSA-N	500.620	6.076	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2scc(-c3ccccc3)c2c1=O	1895958	WTENUAZDUPDUNM-INIZCTEOSA-N	532.716	6.100	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)sc2c1CCCC2	1896201	KDKFQNCJPNJDTO-UHFFFAOYSA-N	518.689	5.479	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1cc2cc(Br)ccc2o1	2856210	JWNZVEUBRYFGEV-UHFFFAOYSA-N	528.388	5.587	30	50	KKEA	
CCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC	8443986	RTQRCAQTOGGVMY-DEOSSOPVSA-N	502.533	6.189	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccco2)cc1	8846685	YXJBVGKGKIRLFE-HFJWLAOPSA-N	508.540	7.040	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1	9993427	MZOPZCHZUNTRSM-NQHRYMMQSA-N	524.013	5.063	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	16805531	RSUZBMOOQGFHSP-NRFANRHFSA-N	508.571	5.592	30	50	KKEA	
CCCCCCCCCCCCCCCCSC[C@H](COC)CO[P@](=O)(O)OCC[N+](C)(C)C	17654916	ODEDPKNSRBCSDO-AREMUKBSSA-O	526.785	7.303	30	50	KKEA	in-man
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	97966871	ATFYGAYHRBZQQA-NDEPHWFRSA-N	543.620	5.402	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OC(C)C	97968446	LCLRKFIIKFDANZ-SSEXGKCCSA-N	534.612	6.748	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100573294	HMSLXYWQUMROCC-WENCNXQZSA-N	603.027	5.961	30	50	KKEA	
CN(C)/C=C(/C=C/C(=O)c1cc(-c2ccccc2)cc(C(=O)/C=C/C(=C\N(C)C)c2ccccc2)c1O)c1ccccc1	104751033	WYFJOTOARLKPFO-WYFKNYAXSA-N	568.717	7.742	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2cc(-c3ccccc3)ccc2O)c2ccccc2c1O	150397826	ZXFJYYOPRMVZDZ-VPWQGRENSA-N	821.097	13.530	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445843	OFZMUGYCGMCRGQ-QBCYBHDASA-N	662.233	8.003	30	50	KKEA	
Fc1c(F)c(F)c([Si](/C=C/c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	169816747	NBYSUIZPGDUCAP-VOTSOKGWSA-N	632.398	6.496	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1ccc2c(c1)[C@H](C)CC(C)(C)N2C	231434558	IQDYQVRNAJYZQX-DMKAJISASA-N	516.689	7.482	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(=O)OC)cc2)C4=O)cc1	263585755	MCADMAFOOQYAMO-UTDXIZSJSA-N	554.639	7.270	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	1501015280	ROKMWIUSHIHOGI-PQZULLCWSA-N	967.121	9.286	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCc3csc(-c4ccccc4)n3)C(=O)C[C@H]1C)C2=O	1857526516	KCQIDEFIOQMQGR-UXLHREAPSA-N	553.036	5.036	30	50	KKEA	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H](C)C[C@H]2CNC(=O)[C@]2(CC=C)CCCN2C(=O)OC(C)(C)C)c1	1875294867	XWXUGUQJVDMUPZ-CKJVYOIOSA-N	729.340	6.433	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1ccc(O)cc1	2081065462	HYPGZTAORBPAHX-DIUBKPNJSA-N	507.671	5.275	30	50	KKEA	
Cc1cc(C2(c3cc(C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(C)c(Br)c1O	3861479	MRDOFVRMTNWMDA-UHFFFAOYSA-N	568.283	5.867	30	50	KKEA	in-vitro
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1	3979908	XYUSAYVYKYAJDR-HKBQPEDESA-N	549.623	6.591	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	5355502	YDFCSPCIQSDDRM-GOSISDBHSA-N	572.393	5.082	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411741	UCBBGXLXIZIEBX-LGGPFLRQSA-N	529.681	6.734	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1	20064843	WTSPYYYZHUSJLG-VWLOTQADSA-N	533.496	6.257	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	100726799	HJGPVEKGBCCASP-HSZRJFAPSA-N	615.937	9.029	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	100738442	KUKCVZXRTXRHKQ-UHFFFAOYSA-N	565.199	7.989	30	50	KKEA	
O=C(/N=C1\SCCN1C(=O)c1cc(Br)cc(Br)c1I)c1cc(Br)cc(Br)c1I	150406670	BOGFXAFNTNDQND-ULJHMMPZSA-N	877.754	7.331	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150418187	IECSAWRQOZEICZ-XTUFCYCQSA-N	664.205	7.231	30	50	KKEA	
COc1ccc(CN2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=Nc2ccccc2)cc1	245204234	DXSVGYSGVHXDBA-GAYSSDBSSA-N	535.452	8.066	30	50	KKEA	
C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1	253376844	VEIQGRGIBARXFE-HQMQMYHNSA-N	558.659	6.295	30	50	KKEA	
COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533876	VLWUGOWENZPUIF-UCTOFRICSA-N	714.987	8.010	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(SC)cc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	1422757	SCAHLAWCZOTXAT-CTUHWIOQSA-N	539.719	5.964	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2736019	UORDWBOZCASORH-OOWIMERYSA-N	522.645	5.736	30	50	KKEA	
O=C(/C=C\c1ccc(Br)s1)c1cncc(C(=O)/C=C\c2ccc(Br)s2)c1	4578022	SGCXXNMUGOAFLC-IOBHVTPZSA-N	509.244	6.522	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411743	UCBBGXLXIZIEBX-PBBNMVCDSA-N	529.681	6.734	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC	14243647	LSUANMYXNFBGDT-JGCGQSQUSA-O	606.869	7.482	30	50	KKEA	in-vitro
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@@H](c3ccc(C)cc3)CC2=O)N1	59626407	BGSMAGNMSBVXCM-RCPZKCPKSA-N	560.046	5.839	30	50	KKEA	
O=C(/C=C/c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1	59677116	IGZRHKBMHOWIHZ-FRKPEAEDSA-N	604.298	7.612	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCC[C@@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O	100815545	KVZPIOXADNZHBJ-SSEXGKCCSA-N	538.706	7.461	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	100872096	GREWWCFAEPLYCW-VHXPQNKSSA-N	542.126	6.257	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1	150435640	RWRGISZWCFFKKW-QCRSBAEDSA-N	632.738	7.532	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1	150435692	CVRCQYXBOWAUFY-ZTRTVBDWSA-N	662.764	7.622	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1	150440084	UYEXYXJSTSWRPN-SZYGQJGOSA-N	711.793	7.345	30	50	KKEA	
CCCCCCCCCCCCCCOc1ccccc1NC(=O)CC(=O)Nc1ccccc1OCCCCCCCCCCCCCC	150629710	DQSXAPPNICVYGO-UHFFFAOYSA-N	679.043	12.814	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC	195950198	ONDPKGSAWAOCRS-TWWYHOGWSA-N	744.108	7.138	30	50	KKEA	
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	253502617	MXGAOIRJBACCEY-MTENBJGSSA-N	568.971	12.149	30	50	KKEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1=C1CC(OCc2ccccc2)C1	257355806	CTRKPSVCTROVMZ-GOXLEVDTSA-N	612.769	5.321	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1	263585940	OBOSRLXSIHLKNW-RUZDIDTESA-N	507.026	7.457	30	50	KKEA	biogenic
C=CCOCC1(C(=O)N2CCC[C@]3(NC(=O)c4cc(S(=O)(=O)N(CC=C)c5ccccc5)ccc4Cl)CCC[C@@H]23)CCN(C(=O)OC(C)(C)C)CC1	1776005034	YOHZMTWCBTXSJO-UOSBZTQKSA-N	755.378	6.585	30	50	KKEA	
C#CCC/N=C1/S[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1Cc1ccc(-c2ccsc2)nc1	1875322029	FZZVXHYYGBJWMH-ZAROTGLESA-N	543.501	5.969	30	50	KKEA	
CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCc4ns/c(=N/C(=N/c5ccccc5)c5ccccc5)n4C)nnc23)cc1	2325833646	OYDNJOVJIBJWAF-HDNVFIKBSA-N	656.841	7.313	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC	2864353	XXIUIUFNGUFWHP-WKRVVKTRSA-N	598.696	6.038	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1OC	4082346	BSHFYTWAZOXKIQ-YQPGIBNTSA-N	562.666	7.271	30	50	KKEA	
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1	16052171	NXNKJLOEGWSJGI-BKMJKUGQSA-N	555.443	5.062	30	50	KKEA	in-vivo
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C	32822211	UATOAILWGVYRQS-HHHXNRCGSA-O	552.754	6.772	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN	32837878	JQKOHRZNEOQNJE-DJEJVYNPSA-N	746.064	11.833	30	50	KKEA	endogenous,in-man
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	53354703	UTCDYJPQTOCUSP-QHCPKHFHSA-N	526.814	6.593	30	50	KKEA	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC	59603567	KDJHFHBLSBOUEP-AREMUKBSSA-N	531.948	5.494	30	50	KKEA	
CC(C)(O[P@@](=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc1ccccc1)C(F)(F)C(F)F	100293471	VYHAXDHZLBPMGL-UMSFTDKQSA-N	548.232	7.354	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC(C)C	100554281	KOOMBKMFZBOPKG-KMRXNPHXSA-N	540.125	6.785	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(C)c1	101123972	LHNXFOWPNNPQQI-VFCFBJKWSA-N	537.710	6.856	30	50	KKEA	
COc1ccc(/C(=N/CCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1	150348899	HZDOSROBTYMIRH-MBJURZOESA-N	676.773	7.912	30	50	KKEA	
N#Cc1ccccc1COc1c(Br)cc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1Br	150385720	FGQZONNAKRGTEE-JJFYIABZSA-N	618.347	7.203	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCCC(C)C	150422204	VESWORFXTAHDFI-NBXYUPGTSA-N	706.286	8.257	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccccc6)CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253505594	LGDIDFRWJWLEEK-OPAJIPKISA-N	600.844	6.719	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	261520645	MKOKWBRPIBQYJJ-HNLWHXQPSA-N	972.396	8.108	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NC[C@@H](c3ccc(F)cc3)N(C)C)CC2)ccc1[N+](=O)[O-]	1875320298	OICYUVMRJCGTQU-LJAQVGFWSA-N	631.580	6.053	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Br)OCO3)cc1OC	717212	FXFVVTXYOXEOBY-HJWYETAXSA-N	549.421	6.175	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)nc2sc3c(c2c1=O)CCC3	1896187	NUQMKHAXOROTPB-UHFFFAOYSA-N	551.715	5.769	30	50	KKEA	
C=CCOc1cccc([C@@H]2Nc3ccc(I)cc3C(=O)N2c2ccc(OCC)cc2)c1	2086349	XPHSJTYNMPRPOC-XMMPIXPASA-N	526.374	6.026	30	50	KKEA	
CCOc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2C#N)cc1	2533857	OWKCCDAGYLDDTI-UHFFFAOYSA-N	536.373	6.531	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757696	JKQYKKCDQYBEDF-PIKZIKFNSA-N	548.466	6.977	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccnc1	8846352	SGFYSGLIADLYHD-JQJBXXCASA-N	521.705	7.860	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccsc2)cc1OC	9598302	ITWIHCVXYVAJDI-LYZGTLIUSA-N	514.647	6.074	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	19848618	FNOWZTMNFWPNII-NSYGIPOTSA-N	512.002	5.291	30	50	KKEA	biogenic,in-vitro
CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	60291356	BJYLNODBRWAZIA-UHFFFAOYSA-N	594.776	7.044	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)O	64857588	CDZVJFRXJAUXPP-SANMLTNESA-O	610.746	6.017	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97950932	NFHCOPUJULVMHB-QFIPXVFZSA-N	591.904	9.184	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	100076643	RDNRFMJRXXIZHQ-ZOYWYXQUSA-N	553.655	5.947	30	50	KKEA	biogenic,in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	100575931	SWVPUIXWWBFFLM-NSYGIPOTSA-N	562.515	6.366	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC	150357497	JCVFZHFBLDWEFA-IBZYRLJDSA-N	889.485	18.545	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	169637604	BLGKYYVFGMKTEZ-POEJAHBISA-N	702.071	7.611	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1	263588180	QCSLNSASJHEIIK-MUUNZHRXSA-N	574.722	5.324	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1501017104	KKNCLZSXBLVOBE-WXLYTCCBSA-O	909.304	13.783	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12	1772820339	JVQNCWJJEYAODC-ZESURFQCSA-N	528.730	6.725	30	50	KKEA	
C=CCCC1(C(=O)N2C[C@@H](NC(=O)c3cccc(S(=O)(=O)N(CC=C)c4cccc(C(F)(F)F)c4)c3)CC3(CC3)C2)CCN(C(=O)OC(C)(C)C)CC1	1776003892	CLAVQUGMXYCTCB-PMERELPUSA-N	758.904	7.181	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	1254334	SNIVXFOXVVZNJO-XHCCPWGMSA-N	523.555	6.589	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2scc(-c3ccc(F)cc3)c2c1=O	1896251	BVGSWWIXPICCCY-UHFFFAOYSA-N	519.545	6.200	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl	2757321	OFYPQFNDZUJEBK-MZNJEOGPSA-N	500.422	6.317	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2771958	MXRKTSQDXIMWGM-CLOONOSVSA-N	510.974	5.190	30	50	KKEA	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1O	68572840	IDZJESXQUULSIQ-HIWRWHBISA-N	593.444	6.273	30	50	KKEA	
O=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)ON1C(=O)CCC1=O	100484668	XLFQCGUSTBBBAK-UHFFFAOYSA-N	595.308	6.075	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1/N=C/c1cc(Br)cc(Br)c1O	150383906	BKTUIUCKDAAORP-ZZULHHKVSA-N	631.944	7.649	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150461031	DYYSCCKMEOSIMP-RIEKNRFYSA-N	649.794	7.722	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1	150463202	RFPIPEUKSBZXFL-QOISPNJLSA-N	641.815	7.658	30	50	KKEA	
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1	229961410	OBFXFIRRJYJXQD-PQZAIGRKSA-N	555.803	8.335	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1	888090801	VOBDBVXMMCXYIN-RZRWHPASSA-N	694.133	5.985	30	50	KKEA	
CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)o2)CC1	1857800654	PATNLIWVQQTHCG-UHFFFAOYSA-N	524.609	5.540	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCC)cc1	2771908	JIQNOCSYXPWRHJ-KDYSTLNUSA-N	510.030	5.680	30	50	KKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2	4080465	MPBMMLRCOQIGOS-FLASPHMUSA-N	516.597	6.974	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355214	HJEJVGHMGKXDLQ-XMMPIXPASA-N	562.644	5.683	30	50	KKEA	
CCCCOc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8444106	KUHFNBIQGOQYCS-CVYDZTKKSA-N	542.679	8.080	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC	35973753	VWJNVABPOKXZTD-MNUVWUGUSA-N	505.611	5.416	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)SC[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	77311372	XCNUAQFXJPMZLU-GEBXWWPGSA-N	592.795	6.029	30	50	KKEA	in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Br)c1	100077112	MMUCCILRDZSCPY-KBMIEXCESA-N	560.941	6.760	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	100561788	VASDZXMKSPFRGD-OOOSNSGVSA-N	586.128	7.488	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	100575928	SWVPUIXWWBFFLM-CRICUBBOSA-N	562.515	6.366	30	50	KKEA	
CCCCCCCCON1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)CC1(C)C	150349224	OSIVCXJNIBEGCL-UHFFFAOYSA-N	737.164	11.821	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F	150413151	CGNINLSWZYXAQP-SANMLTNESA-N	636.557	8.521	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150417259	QXIKCNIHSRXFPB-TXTDGAROSA-N	645.759	6.334	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br	150426989	LKNSOYFFHIJVKP-WSEBHVOGSA-N	652.328	6.142	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1c(NC(=O)c2cc(S(=O)(=O)O)c3ccccc3c2O)ccc2ccccc12	150495896	XLIJQISZTYRLFZ-UHFFFAOYSA-N	674.904	10.398	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	261523946	UBXIJOJXUFYNRG-GIFMMZCXSA-N	953.094	8.896	30	50	KKEA	
COC(=O)C(=O)C1=C(c2cnn(C)c2)N(C2CC2)C(=O)N[C@H]1c1ccc(Br)cc1Oc1cc(Cl)cc(Cl)c1	2325838090	FHHIWLNWDSUKKR-QFIPXVFZSA-N	620.287	5.664	30	50	KKEA	
Cc1ccc(-n2nc(CCCNC(=O)C34C[C@@H]5C[C@H](C3)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C5)C4)c(C#N)c2N)cc1	2325878058	CXXSTMRIXKIHIM-PFXDBFFMSA-N	567.578	5.806	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1	1022909	LDBZZANVYFOJNJ-FQEVSTJZSA-N	501.446	5.491	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	1461025	GDJWKCSYGLFLRU-BNHRFMORSA-N	552.671	6.275	30	50	KKEA	
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccc(Cl)cc3)ccc1-2	2605629	CQYRFVGAHAQTPV-UHFFFAOYSA-N	576.435	5.736	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	2849106	WHRYNVLHLWOXCQ-HXUWFJFHSA-N	564.456	5.363	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925095	UHENGPUNXWCOCJ-INJOXJOKSA-N	564.081	7.477	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2925609	MXISCYOVXLPUPA-NFQMXDRXSA-N	521.635	5.082	30	50	KKEA	
Oc1ccc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1	3132944	PGBVMMLNKGQETI-RVSCTIAXSA-N	564.277	7.715	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Br)cc1OC	4082299	ZXGZRUNIFWRNBD-CRYYWNKWSA-N	505.412	6.446	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(F)cc1)[C@@H]2c1ccc(Br)cc1	8430952	XKHPDMCEKBFEMC-AREMUKBSSA-N	519.414	7.045	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9985162	SFSASJUSQJUBDK-RXFWQSSRSA-N	515.704	6.482	30	50	KKEA	
CC(C)(C)c1cc(C(F)(F)F)nc(N/C(O)=N/S(=O)(=O)N(Cc2ccccc2)c2ccccc2)n1	22779324	HETYCMHCFOUZFI-UHFFFAOYSA-N	507.538	5.070	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	35982119	LXMCPZUMZWAMTA-QKVJJFNUSA-N	521.657	6.969	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(Br)cc2)nc1C	97971004	CEBSPPRAJLXWHM-AREMUKBSSA-N	647.547	7.061	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100558532	LURAVMQWYGXCNR-XYFQYJLHSA-N	537.656	6.241	30	50	KKEA	
C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](CO)C/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	248243877	GAIFBEYPAFEXOA-RBJOFNSKSA-N	575.063	13.366	30	50	KKEA	biogenic
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)(c2ccccc2)CCO1	253505885	NOHWWZMHQYUGPB-OCKMGUOLSA-N	675.863	5.354	30	50	KKEA	biogenic
CCCCCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCCCCC)cc3)c(Cl)c2)cc1	254858296	MDHKESNCDKIVKS-UHFFFAOYSA-N	575.237	11.320	30	50	KKEA	
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccc(C)cc4)C3)[C@H]2c2cccnc2)cc(OC)c1OC	718114	PCEKRTASLDKZSE-CAQRMWTPSA-N	575.665	6.630	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460982	MNRABOZNVIBHCU-BGOLNKOXSA-N	570.642	5.427	30	50	KKEA	
CCOc1ccccc1/C=N/c1ccc(S(=O)(=O)c2ccc(/N=C/c3ccccc3OCC)cc2)cc1	2171861	REPZFBBQUXICFJ-RWRHWQIFSA-N	512.631	6.818	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(F)cc2)cc1C	5355414	ZTTPAHRKSMIUSE-QFIPXVFZSA-N	538.597	5.647	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccc(Cl)c2)cc1OC	18129046	UQHBKEKIVCEODL-YKGWIAGDSA-N	543.063	6.666	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	19880971	CBBQCOKUNOFLPT-CRICUBBOSA-N	512.002	5.376	30	50	KKEA	
CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	100050861	UDVIVSCMZQLZQL-UHFFFAOYSA-N	614.445	10.102	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	100669949	PHMNRUGBJPFQNZ-MHZLTWQESA-N	552.980	7.758	30	50	KKEA	
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C	113175621	HFFFFTQVPXWDLI-KNQAVFIVSA-N	614.505	8.586	30	50	KKEA	
O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21	150346526	ARVZQGSXIKSAAY-UHFFFAOYSA-N	669.967	6.159	30	50	KKEA	
CCCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCCCC)c(Br)s2)sc1Br	164756281	YWKJVWGQFAPEDZ-UHFFFAOYSA-N	716.818	15.489	30	50	KKEA	
Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	169743345	BIUNYMXQLNNMJR-UHFFFAOYSA-N	679.036	5.846	30	50	KKEA	in-vitro
CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	169748306	XMKFCPVHTTWWCK-UHFFFAOYSA-N	657.598	10.435	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC)c3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)cc1	217993010	UHVNGFMVRAAZOP-VGBOAXCZSA-N	590.628	6.317	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253502198	MONAOJUXJOXWQB-PXWKLCRDSA-N	738.962	10.123	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	1848443648	LAGUCTRANMGUQU-UPMHKNOISA-N	500.720	7.792	30	50	KKEA	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3SCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)CC2)c(C)c1C	2325706060	AOCGOMNWGSHWOJ-HWIUFGAZSA-N	645.891	6.348	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1	2758291	BCFLCXUKGGLHNK-IDISGSTGSA-N	507.652	5.362	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	12416293	OEHQGUJVKCXWJR-MRDQGFSESA-N	504.583	5.602	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC	43284771	JEJLGIQLPYYGEE-MGBGTMOVSA-N	568.924	10.396	30	50	KKEA	biogenic,in-vitro
CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1	95628002	OGHZCSINIMWCSB-GHIQLMQGSA-N	582.869	9.206	30	50	KKEA	in-vitro
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Br)c1	97966758	FTDSEHLINFWSNI-AREMUKBSSA-N	549.465	5.476	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1	97967135	VHVCWLHRSHYVOP-YTTGMZPUSA-N	584.713	6.123	30	50	KKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Br)cc(C(C)(C)C)c2O)C(=O)C1	100291190	NUHITCRRDQLGEP-NRFANRHFSA-N	519.476	6.311	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	100701564	YSTCJTGQLZQQJY-OAQYLSRUSA-N	634.883	8.091	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1cc(Br)c(O)c(OC)c1	169704599	NVAYIMNXZLAEQS-NTFQWFPTSA-N	598.490	5.256	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N\[C@H](C)c2ccc(Cl)cc2Cl)N(CCc2nnnn2-c2ccccc2)C1=O	2325874714	YEWATFCXVICPIW-BNWBNQKQSA-N	608.555	5.910	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1	666759	WRUQTMPHGWJEAS-DEOSSOPVSA-N	512.002	5.410	30	50	KKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccc(Cl)cc1)N(C(=O)C(F)(F)F)c1ccccc1N2	681833	BRHZQUUPHVDNJY-CRICUBBOSA-N	541.913	6.711	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	998678	QVPHYQXVHPFHMT-CAQRMWTPSA-N	523.677	6.852	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)nc2sc(C)c(C)c2c1=O	1801715	JGVOGBJXPBZNFC-UHFFFAOYSA-N	531.725	5.499	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)c(OC(=O)c2ccccc2)c1)c1ccccc1	2542942	BWQQNEMBEIUCNY-UXHLAJHPSA-N	530.005	6.099	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OCc1cccc(F)c1	2756182	GPAWBMXIYJMXBG-RUZDIDTESA-N	542.445	6.334	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2OC)cc1	2757383	KJSDZCUULQFACH-IPBJYNAHSA-N	539.628	5.688	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	2779839	YBRWMZZQAVGXSC-AREMUKBSSA-N	570.480	5.693	30	50	KKEA	
Ic1ccc2c3ccc(I)cc3c3[nH]c(-c4ccc(C#Cc5ccccc5)cc4)nc3c2c1	8397136	QTAWYNBURROSKN-UHFFFAOYSA-N	646.269	8.145	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398550	YRRVZTCQTDAWQK-UHFFFAOYSA-N	520.828	7.967	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	35973829	NLJWUDLATOVVSB-ICUZJZPDSA-N	514.449	6.705	30	50	KKEA	
C(#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4[nH]c(-c5ccc(C#Cc6ccccc6)cc5)nc4-c4ccccc4)cc3)[nH]2)cc1)c1ccccc1	97976898	VAOJELRJODEQFU-UHFFFAOYSA-N	714.872	11.934	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	100472312	SWAGUYYZZPISGD-YIGJPRQDSA-N	501.501	5.382	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100677770	HPGVKSGTQRDQIH-HHHXNRCGSA-N	622.740	6.778	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccccc2F)n(C)c2ccc(S(=O)(=O)O)cc12	102313191	VIEDASWZGROVRI-BVNFUTIRSA-N	635.868	7.448	30	50	KKEA	
O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c([N+](=O)[O-])c1	150382110	YQDLBKZHWBLGQQ-UHFFFAOYSA-N	638.308	7.357	30	50	KKEA	
CCCCCCCCCCCCOc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1	218854202	VWCTWVHXOOAKSE-UHFFFAOYSA-N	585.424	10.608	30	50	KKEA	in-vitro
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	245240093	LJGMGXXCKVFFIS-MHHLGRBZSA-N	540.917	11.080	30	50	KKEA	endogenous,in-man
C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@@H]12	253503753	VXHGZMADPGKYHA-AAJSYSAQSA-N	556.831	9.080	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609422	PZGGVRFULLAFKR-WKWIOTRRSA-N	892.266	6.216	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc3c(cc2Br)OCO3)cc1	2185685	KBCFUUIYAJMKDO-XBBWARJSSA-N	594.502	6.424	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cc(OC)c(OC)cc2OC)cc1	2844239	OUTPTHYTWLWKMT-WRGVRERRSA-N	559.615	5.419	30	50	KKEA	
C=CCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Br)cc2C(=O)N1NC(=O)c1ccccc1OCC	8432690	WNVPGKZYIUEVIC-XMMPIXPASA-N	601.295	6.087	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)c(OC(=O)c2ccccc2)c1)c1ccccc1	25782798	DSYATTUTTZVCHI-VUTHCHCSSA-N	501.608	5.256	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97977070	DRTZLJPQKXGWTM-OAQYLSRUSA-N	634.883	8.091	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	100574766	OEKHYMITKWDPSF-WINIVTDRSA-N	566.492	6.401	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC	150339577	HVVJCLFLKMGEIY-USYZEHPZSA-O	763.203	13.751	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCc1ccccn1)C(=O)C(O)=C3C(C)C)/C(=C/NCc1ccccn1)C(=O)C(O)=C2C(C)C	150345405	LLBYFXJEGLPRRY-NAZWXXJZSA-N	698.820	7.449	30	50	KKEA	biogenic
Oc1ccc(Cc2ccc(O)c(/N=C/c3cc(Cl)cc(Br)c3O)c2)cc1/N=C/c1cc(Cl)cc(Br)c1O	150351356	WPEBDAFUTONLNL-VVKIDXDZSA-N	665.165	8.433	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCc1ccccc1	150439913	VYFRXGUGTUNNRV-JOZOHXTNSA-N	726.276	8.411	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509433	OVYADSCBGFDTPC-WRONEBCDSA-N	644.559	5.900	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc(SC)cc2)CC(=O)O3)C1=O	218121924	MHWXKRVDFOZNCA-OGBFJMLUSA-N	504.560	5.492	30	50	KKEA	biogenic
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1F	230021480	CBVKJEBZJXDTHC-RYRVMRHHSA-N	652.641	6.380	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2scc(-c3ccccc3)c2c1=O	1895191	PRNHFBUQYAGHSA-UHFFFAOYSA-N	504.662	5.464	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063275	HSUCNGJQAHJWEL-UBOZLPQGSA-N	533.668	7.113	30	50	KKEA	
Cc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C#N)cc1	2789376	ZDGGAKAFCXIHKG-UHFFFAOYSA-N	503.583	7.100	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc(Br)ccc1O	2856940	XHGYXXBCGJUMHZ-UHFFFAOYSA-N	514.232	5.637	30	50	KKEA	
C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl	2859655	XLLTUJDLDRPYHZ-NRFANRHFSA-N	500.024	5.835	30	50	KKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4065526	IZHBWZBKHCKFGO-MQNRADLISA-N	525.830	6.796	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9434889	YVBQQIOZDOUOJG-QXNWPYRLSA-N	515.569	6.805	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	10013478	CDBYNNPHLRBDIF-ACSYHNTCSA-N	512.581	5.843	30	50	KKEA	
CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	64859484	CMOWJMGZBDREFB-YJTRFMRJSA-N	644.923	5.100	30	50	KKEA	in-vitro
Cc1cccc(OS(=O)(=O)c2ccc3c(c2)C(=NNc2ccccc2)c2cc(S(=O)(=O)Oc4cccc(C)c4)ccc2-3)c1	97976964	JIVOGUYCPCOHBK-UHFFFAOYSA-N	610.713	6.684	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1N	101016741	HPPWPRYTBSURFZ-UHFFFAOYSA-N	592.890	9.520	30	50	KKEA	
CC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(I)cc(I)c4O)cc3s2)cc1	150358163	OQAKLGCHLWTNPH-LUOAPIJWSA-N	713.360	6.895	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H]1CC(=O)N(c2cccc(N3C(=O)C[C@H](Sc4nc(-c5cccs5)cc(C(F)(F)F)c4C#N)C3=O)c2)C1=O	150369462	OTUJGBMKONUWEU-NSOVKSMOSA-N	840.834	8.563	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253503768	VZPAJJOLRAYDSO-QWXCWTQFSA-N	576.822	6.716	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4112016	WVUNPFLTSNCLQZ-AYWVHJORSA-N	528.048	6.844	30	50	KKEA	
Cc1ccc(Nc2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)cc1	95100395	YMNYAUKKXULONN-UHFFFAOYSA-N	622.254	7.773	30	50	KKEA	
Cc1cc(Br)c(Nc2nc(N/N=C\c3coc(-c4cccc(Cl)c4)c3)nc(N3CCOCC3)n2)cc1Cl	100517517	GURCHUNSRCMZGT-DBFSUHOCSA-N	603.308	6.536	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100562384	SJHXCFXLHWTTSX-IADCTJSHSA-N	576.918	7.250	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C	100680334	YVHQXGPNUXSLDG-AREMUKBSSA-N	606.697	6.163	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1cccc(OCc2ccccc2)c1	150369652	MOOYHIWKALMQHS-UHFFFAOYSA-N	653.391	8.576	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCCC(C)C	150422208	VESWORFXTAHDFI-NNZNMFTDSA-N	706.286	8.257	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	150667926	JTMWOTXEVWLTTO-PUZRYWNPSA-N	883.437	17.873	30	50	KKEA	
CCCCCCCC[C@@H](CCCCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@H](CCCCCC)CCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43	1501018237	MBCCXMJGNFCYKE-KKLWWLSJSA-N	872.868	13.265	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2cccs2)cc1OC	1097624	SKXIFIORZWGYRB-RBSBEOHCSA-N	532.618	5.531	30	50	KKEA	
CCCCc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(CC(C)C)cc4)nc4ccccc34)c2C#N)cc1	2782957	DVVLPZDFALSFOX-UHFFFAOYSA-N	543.736	9.295	30	50	KKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	9043440	LXGHNPOMJXIZJG-KCWXNJEJSA-N	505.530	6.402	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	16729944	CSGVPFXMNVKXPH-YTMVLYRLSA-N	527.617	6.415	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C	16731775	AITQULZEYKHYQA-SANMLTNESA-N	507.558	5.939	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3OCc3ccccc3)C2)[C@@H]1c1ccccc1	17042840	QDEIVCZTHRBAPE-SFRLIIPVSA-N	514.625	7.186	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	59596133	WLSNVHVFDLTDLC-FXEKFNFISA-N	529.564	5.016	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950766	KKNHUPAPBMHUOV-QFIPXVFZSA-N	648.910	8.481	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1Br	100134662	RGULMUQYYYLYQO-URCRQUEMSA-N	582.491	5.550	30	50	KKEA	
FC(F)(F)c1c(C(F)(F)C(F)(F)F)nc2c(Cl)cccc2c1Nc1cccc(Br)c1	100299519	GPHVRCPYWPEJTP-UHFFFAOYSA-N	519.617	8.067	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	100576026	IAZBIUXATMFCNK-PIIWDFAUSA-N	536.068	6.682	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2cccnc2)cc1	100675301	INMBTTKBVDBUSQ-QHCPKHFHSA-N	549.649	5.621	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	100726539	LPVUQTJCRSXGQI-DEOSSOPVSA-N	551.068	8.575	30	50	KKEA	
C[C@H](Cc1ccccc1)[n+]1noc(/N=C(/O)Nc2ccc(Br)cc2Br)c1Br	136224820	ZHZKJGOLLYYBKZ-LLVKDONJSA-O	560.064	5.711	30	50	KKEA	
O=C(/N=C(\NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1	150339334	XGFIPUBTTVYBBV-XIFFEERXSA-N	678.742	6.357	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1	150662965	UEJHZXGGYAISSA-BIYCFNCWSA-N	669.096	6.895	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1ccc([Si](C)(C)C)cc1	169818427	JKFVNGOLCDBYRX-UHFFFAOYSA-N	853.695	20.332	30	50	KKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC(C)C)cc2)=C(O)C1=O)c1ccc(OC(C)C)cc1	218045820	IVRGCYVTBVNKGS-DNQXCXABSA-N	580.630	5.031	30	50	KKEA	biogenic
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F	409444192	TVTXCJFHQKSQQM-OHMLLRHZSA-N	616.492	6.939	30	50	KKEA	
COCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(O)nc1=O	642881673	ZLOKLUONKGURQI-UAQIPLLRSA-N	804.878	6.565	30	50	KKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2cccc3cccnc23)c2nc3ccccc3nc12	1776005215	DKRBPKZDBAQSKC-UHFFFAOYSA-N	502.965	6.153	30	50	KKEA	
C=C(C(=O)N(C[C@@H](CC1CC1)OC)[C@@H](C(=O)Nc1ccc2c(c1)CCC2)c1nc(Br)c(C)cc1F)C1CC1	2325839347	QPTXUJQWMYYJHP-SHQCIBLASA-N	584.530	6.070	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC	4112881	XVILIZUBPRVBOF-ZDNACQEKSA-N	533.665	6.196	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	8398943	BOQPLAUTHCGLAV-NRUKRWIHSA-N	545.595	6.818	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100553579	BEIFESRXCUTSIZ-PBBNMVCDSA-N	622.943	6.964	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl	150384840	PERNMKXXDXLODB-HDYLNDSGSA-N	641.042	6.114	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150445835	OJNPRQCGYRYILX-DFXXOVSGSA-N	658.729	6.168	30	50	KKEA	
COc1cc(C(=O)/C(=C/c2ccc(N3CCCCCC3)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC	225490660	ZIIVTWXKRSTVLZ-MOHJPFBDSA-N	511.622	6.393	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(Br)c(Br)c5)CC[C@]4(C)[C@@H]3CC[C@]12C	253506933	ZHFOXALTEOYOCL-KSEZNEFVSA-N	664.563	11.425	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC	1501015230	JWIOKCJPLNKYBQ-LPYGTTGFSA-N	734.993	9.747	30	50	KKEA	
COC(=O)C(=O)C1=C(c2ccccc2Br)N(C)C(=O)N(C)[C@@H]1c1ccc(Oc2cccc(Br)c2)cc1	2325833597	NUSXNTSXWYRKCK-HSZRJFAPSA-N	614.290	6.196	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	1168230	VTPVYIFYCAVANL-WTYVLRPYSA-N	501.424	6.760	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S	2520486	OLCUWYHRCQDCSF-ONUIUJJFSA-N	527.646	6.645	30	50	KKEA	
CN(CCN(C)/N=C/C(Br)=C/c1ccccc1)/N=C/C(Br)=C/c1ccccc1	4551946	VMAPIJPUAVPTJE-YRXNJNKHSA-N	504.270	5.694	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC	56897608	FPVVYTCTZKCSOJ-UHFFFAOYSA-N	595.006	12.596	30	50	KKEA	endogenous,in-man
O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)C=C2)cc1	95100993	RFKJHQXSLBUONF-UHFFFAOYSA-N	755.852	7.615	30	50	KKEA	in-vitro
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557291	VJUKUZJRVPGNJL-CRYYWNKWSA-N	540.443	6.570	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	100559882	IUOPGSNWOXYEAG-QAZDYGKNSA-N	540.056	6.069	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	100719251	VZRNCVGYUBUWOQ-LJQANCHMSA-N	510.915	5.713	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H](c2ccccc2)/C1=C1\C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1	102266186	HKQMVEYJUSCHJQ-VVZAZBQKSA-N	616.760	10.238	30	50	KKEA	
CN/N=C(/C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[C@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21	102299903	DIBUZWOMXHYDIE-MCXMOPBNSA-N	599.685	6.878	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCC)OC(=O)CCCCCCCCCCCCCCC	150343602	RCMFJAOFQVNWNI-PSXMRANNSA-N	690.984	11.948	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1	150435790	ZSBDCRHJZKDDML-SZYGQJGOSA-N	711.793	7.345	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150474500	RIFRTGGQCDRODE-VEZPTTSMSA-N	691.803	7.335	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	257356439	IAEKFZXJTDNGTI-KMNMGDBGSA-N	542.870	9.190	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	261523945	UBXIJOJXUFYNRG-BYMORRAUSA-N	953.094	8.896	30	50	KKEA	
C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@@H]1OC(C)=O)C2(C)C	1079112748	JPYYWXPAHJBKJX-GJBNPLNLSA-N	522.638	5.239	30	50	KKEA	biogenic,in-vitro
Cc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl	665804	QBLUZRIYGWUNDO-UHFFFAOYSA-N	569.883	6.129	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@@H]2c1ccccn1	997253	NMAOODXZSPIVNA-RUZDIDTESA-N	502.412	6.301	30	50	KKEA	
Cc1ccc(/C(=N/Cc2ccccc2)n2c(=S)nc(-c3ccc(C)cc3)n(Cc3ccccc3)c2=S)cc1	2027116	PDYXKUJZDKQLGI-IYOYZZHUSA-N	532.738	7.971	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1	2784221	MZXRRJREPQHPQZ-RUZDIDTESA-N	509.986	5.295	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(Br)cc2)cc1	2925991	RTAJDTNBBMIRIQ-WVXBCFDCSA-N	588.498	6.442	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC	38143155	KTJPWDKOKGANNX-AREMUKBSSA-O	537.743	6.219	30	50	KKEA	in-vitro
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC	85581127	PGPMCWZMPPZJML-NAFNZUQFSA-N	687.940	10.048	30	50	KKEA	endogenous,in-man
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1	100575950	MFNKFIPQRKPHSU-FOPBOCKXSA-N	563.694	7.122	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(O)c(OCC)c2)cc1	100680240	IWCRUUJZHDGFFB-DEOSSOPVSA-N	580.659	5.694	30	50	KKEA	
CCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)Nc1ccc(-n2c(=O)cc(C)n2CC)cc1	102312634	IZRLIWWWJBSGAJ-FOHRATBMSA-N	539.761	7.644	30	50	KKEA	
CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(Cl)cc3)C2=O)cc1	103026498	OONVFLYVBLMCJW-LWKXQZBCSA-N	501.052	5.613	30	50	KKEA	
COc1ccc(/C=N\c2ccc(-c3ccc(/N=C\c4ccc(OC)c([N+](=O)[O-])c4)c(C)c3)cc2C)cc1[N+](=O)[O-]	106446211	XYRVPAQRBXLVRS-KUUUIRGPSA-N	538.560	7.305	30	50	KKEA	
O=C1CCCC2=C1[C@H](c1ccc([C@@H]3C4=C(CCCC4=O)Nc4nc(SCc5ccccn5)nn43)cc1)n1nc(SCc3ccccn3)nc1N2	150388994	FSQVOXRCRWAEJV-MEKGRNQZSA-N	700.854	6.288	30	50	KKEA	
CCCCCCCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O	150412010	CCBKMXCQQCVUNM-FQEVSTJZSA-N	892.359	12.979	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCCCCC)c(OC)c2)nc1C	150432182	GSRAPVXZKJQMRM-LJAQVGFWSA-N	648.778	7.334	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150463846	FWSCFIOLGYGWHX-DNPZSINUSA-N	693.847	8.121	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(C[C@@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226074233	YWLABHUOLCHSHL-SBVPHTNJSA-N	590.771	8.963	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccc(I)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]21	229894493	ZKWIGURENOBPLT-GVAUOCQISA-N	561.810	6.229	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](C)Oc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253502548	IGWBMSNTXOWCIT-YULMVZLMSA-N	550.893	10.412	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](CCS(C)(=O)=O)c2nc(C3CCCC3)no2)c2ccc(SC)cc2)C(=O)C[C@@H]1C	1772492915	WZJJFNXMTSVCQW-AJZSUABPSA-N	788.341	6.321	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	649735	LFZVAWWJVWKVOV-XMMPIXPASA-N	525.483	6.560	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1	1111156	IFQPSCALQUNFFU-UGDMGKLASA-N	583.641	5.929	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F	1461093	FFTBUNGMGSGJCN-WENCNXQZSA-N	542.607	5.852	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Br)s1	12384447	RJDLKVAAZDRSIV-XMMPIXPASA-N	507.453	6.967	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Oc3ccccc3)cc2)c(C)c1	100671795	OUNMBFDRWVKVED-PMERELPUSA-N	540.660	6.272	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	100674841	CYUSCEGYAVXRII-DEOSSOPVSA-N	617.551	7.533	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150458707	CSMVLPGZCSFUOR-GSYBUTJLSA-N	655.798	7.052	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21	225218958	QKQNOFCJKOGRRS-OGQOOFKISA-N	600.513	5.847	30	50	KKEA	
CCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	226872203	MKUNYHIAHIKVBM-FRXPANAUSA-N	528.649	6.486	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261523617	SMJGVXNFFICYOY-PFOUPTJJSA-N	953.245	10.671	30	50	KKEA	
C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F	1120506	PAOHREXBWMJXSP-UHFFFAOYSA-N	521.481	5.838	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2185695	GIWFVTDPNNDTFJ-MRDQGFSESA-N	507.970	5.168	30	50	KKEA	
CN1CCN(c2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1	29747835	FQUKFMFDNFEEMA-UMSFTDKQSA-N	594.760	5.561	30	50	KKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Br)c1	53306136	GALRISVLVRGGEU-VWLOTQADSA-N	536.422	5.561	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC	100045491	FSBFJSGEMUZNSN-PCVDLYEVSA-N	642.022	11.428	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	100550484	NASSTBAOOSEGAY-IEWVHIKDSA-N	537.656	6.207	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	100669918	AKEBGZHUZDOYDS-LJAQVGFWSA-N	597.033	7.553	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N/N=c2/sc3ccccc3n2CC)cc1C(=O)O	102096272	XXUHIDXFLTXSPO-XAHDOWKMSA-N	645.932	8.855	30	50	KKEA	
COc1cccc(/C=N\Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1OCc1ccc(Cl)cc1Cl	106154188	KOPCJXCZUYTLAN-FZPRHHONSA-N	596.494	7.085	30	50	KKEA	
C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1	150425123	RSCKMMYMGPOQGR-UHFFFAOYSA-N	658.953	7.256	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4Cl)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254420486	VHSSPASCGUIYIN-SSIFMDHOSA-N	951.894	7.264	30	50	KKEA	biogenic
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)C3CCCCC3)c1)=C2	263586319	SOVPETIVKNLLHF-UHFFFAOYSA-N	541.442	5.417	30	50	KKEA	biogenic
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2758064	ZHXRQCPTRAZMCK-GIGWZHCTSA-N	542.473	6.597	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@H](C)NC(=O)c1cccs1	2859271	XZGUDMIOSSRWCQ-HNNXBMFYSA-N	524.697	5.179	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	8414865	XWKRKEYIDNSNQU-AFJIDDCJSA-N	542.607	5.852	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	8440119	SEDHYIFVHXUKLC-CRICUBBOSA-N	590.898	5.758	30	50	KKEA	biogenic,in-vitro
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2Cc1ccc(F)cc1	12343767	APSSKJIIJJYQBA-NDEPHWFRSA-N	500.913	5.018	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672102	MBVLAHPEACZZBI-PMERELPUSA-N	534.612	6.750	30	50	KKEA	
CCCCCCCCCCCCOC[C@H](COC(=O)CCCC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)OCCCCCCCCCCCC	150351524	JEGLJLCZRAWOBI-KXQOOQHDSA-N	752.046	11.464	30	50	KKEA	in-vitro
O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1	150378182	UIFVSWMCHRPZCR-DSCMWQNYSA-N	632.438	7.730	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	217660444	ISIAAVCDCSSISB-BCRFLOQVSA-N	597.636	5.763	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	253497443	RJECHNNFRHZQKU-WXBYOWFHSA-N	651.117	13.977	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757998	SFCJLMDAEKOYNC-MMTVBGGISA-N	582.911	7.631	30	50	KKEA	
Cc1c(CCC(C)C)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	20149991	CBCOZRKJHMWMTK-UHFFFAOYSA-N	527.716	7.168	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95682030	POFXNOHVAKKASZ-ZXEDONINSA-N	676.116	6.870	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(C)cc2)nc1C	100680014	OAKALDDLHSHELM-XMMPIXPASA-N	546.645	6.065	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C	100681459	AAEYXLFITXASEB-JOCHJYFZSA-N	554.596	5.266	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	150343484	UGBCBXMLXHJYBS-RRHRGVEJSA-N	695.123	13.308	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1cccc(Cl)c1)c1cccc(Cl)c1	169818356	PSMPXSKUQDQREP-UHFFFAOYSA-N	589.852	12.398	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)cc1	218116124	TTYNXEUCEHTTTN-XTYFKDDUSA-N	560.602	6.309	30	50	KKEA	biogenic
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl	245229287	SNZKXROYLGSZTB-PUXRKXTJSA-N	825.208	10.556	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@]1(OC(=O)CCCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	253502033	VPPBYLVCVQXCGD-UHCQLPFQSA-N	560.703	5.378	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)NN=C(c1cccc(N)c1)N1CCOCC1	254288046	LEMAZGCKKUEKEO-UHFFFAOYSA-N	508.773	5.663	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1	257347441	IAEKFZXJTDNGTI-RSHVKITKSA-N	542.870	9.190	30	50	KKEA	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/Nc1ccc(-c2ccc(N/C=C3/C(=O)[C@@]4(C)CC[C@@H]3C4(C)C)cc2)cc1	952853084	UDJFYLFMHMWFSC-DEUCGGLHSA-N	508.706	7.996	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	2188621	BBZCIZMIURUTGH-QHCPKHFHSA-N	574.596	5.712	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1	2573653	RPZBDNMWWJRPRI-HSZRJFAPSA-N	511.018	5.338	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	2774623	XQNJTGVIKZTDHF-HFJWLAOPSA-N	554.437	5.119	30	50	KKEA	
Cc1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1C	6280455	LUTGTTFOCCEHBU-OPEKNORGSA-N	504.894	5.641	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCC	8444063	OAMRIZUYZGDHNX-YUYWZBKDSA-N	538.688	7.575	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	49918094	GGQPJZBVFPWEKT-OOOSNSGVSA-N	558.634	6.696	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97973883	AGMUHEZFYUECLW-QUZMAVINSA-N	847.950	8.779	30	50	KKEA	in-vitro
CC1=C(C(=O)OCCCCOC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	150364593	ZJEATMIYOZOGFA-MAZIBIHTSA-N	764.872	6.919	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cccc(O)c1	150386765	SLKDIELTMYEAMJ-LBLSPRKJSA-N	690.907	10.548	30	50	KKEA	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150435207	OONYXFYLFHRRNU-CJJGVWJISA-N	654.597	7.658	30	50	KKEA	
CCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21	230535223	FQAJPIWXCMCAIB-UHFFFAOYSA-N	503.301	5.973	30	50	KKEA	
CCCC(=O)OCC(=O)[C@@]1(OC(=O)CCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)CCC)C[C@@]21C	253506173	QKTADHMUJJPNMQ-LLKCGZCOSA-N	602.740	5.949	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccc(F)cc1)N(C)CC4	263586048	PFAGQZRFHSMFJK-UHFFFAOYSA-N	501.554	5.878	30	50	KKEA	biogenic
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@]2(C)CCCN(C(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)c1	1776004605	MKEJCAIFNISXHD-PQQNNWGCSA-N	713.341	6.816	30	50	KKEA	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)o2)cc1	1857799938	PCZDQXPYWPIFCR-AREMUKBSSA-N	535.714	5.400	30	50	KKEA	
C=CCCC[C@@H](C(=O)NC[C@@H]1C[C@H](OC)CN1C(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl)c1ccccc1	1875294060	LTHRNDOALQOLFW-GSBZAIBZSA-N	650.241	6.207	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2cc(OC)ccc2OC)N(CCC(C)C)C(=O)N[C@@H]1c1ccc(Cl)cc1Oc1ccc(F)c(C)c1	2325835900	XRZHJURPAZXBJL-SSEXGKCCSA-N	639.120	7.253	30	50	KKEA	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585011	GTNASKSXISOLFE-VULFUBBASA-N	507.395	5.232	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](CC(C)C)NC(=O)c1cccs1	59603607	BGXULBABHVUBMJ-LJQANCHMSA-N	554.767	5.586	30	50	KKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	59620910	VULGWCJDPOCGAQ-FGJOCGMUSA-N	568.066	5.537	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1C	150609291	ACWICHUONGFHBT-ADUBFANXSA-N	646.769	5.533	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCCc5ccc(OC)cc5)c3)CC(=O)O4)C2=O)cc1	217951039	SDEBCXRUENXZGH-INQTWUCUSA-N	548.591	6.383	30	50	KKEA	biogenic
O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1	725440107	KFDMSDYLRRDLBP-RAQUAXEKSA-N	536.492	5.473	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	867320	LLSZIEVIUOSCSF-QNLPTKCRSA-N	509.650	6.462	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3Cl)s1)C(=O)C[C@@H]2c1ccsc1	1421894	CPAVQABVMIQGDU-MRXNPFEDSA-N	516.113	6.709	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461009	KXRBIGHBSVRNDD-JPZYQRIQSA-N	554.643	5.727	30	50	KKEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)cc1	5944464	WWHVAYPKLAFGHR-LQKURTRISA-N	524.484	6.062	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	19880856	UOHFJEFUHCRUBD-XHCCPWGMSA-N	522.041	6.205	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1C	33352654	FQTASWGNIZKFAU-NLRVBDNBSA-N	515.704	6.946	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1	95681879	KVLHRMQNRDJRKW-GSVOUGTGSA-N	576.140	7.055	30	50	KKEA	in-vitro
CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OCCCC)cc3)c(O)c2)cc1	103012433	YLIHUAKQHKPQSD-IWBSIUBASA-N	517.666	8.280	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)cc2S(=O)(=O)O)C(=O)[C@@H]1/N=N/c1ccc(OC)cc1	150395448	BAQSVARNVVDRDB-QYBWLIAMSA-N	704.934	10.851	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cccc(OC)c2OC(C)C)CC(=O)O3)C1=O	217984081	AQCDJYCACKUOAB-ZASBYKKMSA-N	546.572	5.565	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCC)CCCCCCCCC(=O)O	219972038	UVHRDGWHIDFWID-JGCGQSQUSA-N	538.898	11.336	30	50	KKEA	in-vitro
COc1cc([C@H](CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1848442739	HOZNIUUAMCKCDS-JKWHALBOSA-N	670.155	5.134	30	50	KKEA	
C=CCOCC1(C(=O)N[C@H]2CN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(F)cc4)c3)CC(C)(C)C2)CCN(C(=O)OC(C)(C)C)CC1	1875294105	ABGIOWYRPCRBIH-GDLZYMKVSA-N	761.357	6.437	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	647246	JTISBAXSJKDXLT-KEEVHDRGSA-N	527.577	5.923	30	50	KKEA	
CN(C)c1ccc(N=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1	2192858	OGGBQWDOTBVACS-UHFFFAOYSA-N	502.661	9.061	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	2784279	MFDPSUATWPIBIO-HFJWLAOPSA-N	526.029	5.768	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1	20082472	BHYNVULDPJZXOS-RUZDIDTESA-N	533.496	6.257	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccsc2)cc1	59736108	OXODWFAYXKHAFD-MMTVBGGISA-N	530.646	5.774	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl	97966877	HOEVMRPFEPATOV-GDLZYMKVSA-N	595.523	6.181	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	100558657	ALSOYSLRAPHJEF-AXUAAXHCSA-N	574.899	6.520	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	100576004	VFNCMGGDZGDMLW-WXTAPIANSA-N	604.925	6.148	30	50	KKEA	
O=C(c1ccc(Br)cc1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150345605	ZZUHWLUVQQXPAI-SCZZXKLOSA-N	635.064	7.504	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O	150483874	HTTBFJBUASVCQC-AREMUKBSSA-N	738.628	11.994	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)c1OC	218103456	HRDIRDZEVRAFGZ-MAAPNWIXSA-N	535.552	5.735	30	50	KKEA	biogenic
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(Br)cc2)cc1	253389861	VLQMFHYQHHSICN-WXIAYYLYSA-N	595.449	5.030	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC(=O)[C@]3(C)[C@H]5[C@@H](C[C@H]43)C[C@@]3(CC[C@@H](C)CO3)[C@@H]5C)C2)cc1	257347704	QWQFMYVCCQLNEC-KEUANMARSA-N	582.847	7.358	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCCCCCCCC)CCCCCCCC(=O)O	299817325	VCXRHEIVUHPWLL-YHNXONRQSA-N	536.882	11.112	30	50	KKEA	in-vitro
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCC(c4nc(-c5cccc6ccccc56)no4)CC3)o2)cc1	1857799101	NUDUKLLXKYBXAY-UHFFFAOYSA-N	525.590	5.293	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCOC[C@H]2CN(C)C(=O)C2(CC=C)CCOCC2)c1	1875295253	VGKTXSFLKCHSMJ-RUZDIDTESA-N	650.625	5.047	30	50	KKEA	
N#Cc1cccc(COc2ccc(NC(=O)c3c[nH]cc3-c3cc(Br)c4c(c3)OCCO4)cc2F)c1	2325865612	JGSOXTNYXNOPKF-UHFFFAOYSA-N	548.368	6.057	30	50	KKEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc(OC)c1OC	1122448	VQVWLTQYAVNPGC-QFIPXVFZSA-N	551.640	5.840	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(O)cc2)cc1	1460969	UCRJHGJVSPHDON-URAOTHONSA-N	540.616	5.418	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccc(F)c2)cc1OC	9598262	XZKJPCMGDFFRMT-CHJDUVSTSA-N	526.608	6.152	30	50	KKEA	
COc1ccc(NC(=O)[C@](F)(N2C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)C(F)(F)F)cc1	97950854	SIDABRPOEPPGJA-VIFPVBQESA-N	597.225	6.006	30	50	KKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	100833806	RLWFXSKFFBTRMC-XOVJRCOKSA-N	558.494	5.603	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1	150435636	RWRGISZWCFFKKW-JOZOHXTNSA-N	632.738	7.532	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150469627	YZGVDIIXQZDQFR-LHKMDIPOSA-N	676.216	7.397	30	50	KKEA	
C=CCOC[C@@]1(C(=O)N2C[C@@H](Cc3ccccc3)[C@@H](NC(=O)c3nn(-c4ccccc4)cc3OCC=C)C2)CCCN(C(=O)OC(C)(C)C)C1	1776004854	OSLNQNMYTCTQMV-KPZROLMISA-N	683.850	5.457	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(Cl)cc2)cc1C	635417	VCTUIZWVNCAULB-HXUWFJFHSA-N	526.998	5.382	30	50	KKEA	
O=C(C[n+]1ccn(C[C@H](OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1	1581743	BHXRHLZSAINIQS-SANMLTNESA-N	553.268	7.369	30	50	KKEA	in-man
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1	1821610	PMSSNPIKIAHVBV-UQQQWYQISA-N	538.032	5.437	30	50	KKEA	
N#Cc1c(SCC(=O)c2ccc(Br)cc2)nsc1SCC(=O)c1ccc(Br)cc1	2163353	GADCHCRRULADMF-UHFFFAOYSA-N	568.337	6.490	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4112657	QHYXCHWZBFOCMQ-SKCUWOTOSA-N	508.058	6.690	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	8424649	RIDLGXNAVOKAEV-UHFFFAOYSA-N	547.209	7.850	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	97950894	LJHOAWKEJCEBFE-OAQYLSRUSA-N	529.336	8.174	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	100569351	PQNWKMYWHWDIKJ-VHRGECNRSA-N	629.753	7.430	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2OCc2ccccc2)cc1	100572038	LZLPVLHJCAXHIX-DBLACVQGSA-N	615.726	7.258	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	100669686	KFSBDFPFQFPWQD-ACSYHNTCSA-N	542.607	5.852	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)SC1=S	101130092	UPCUSLCTKHAPFE-SGWCAAJKSA-N	547.790	8.198	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118919033	LDEPIPTXRUTPCM-JNBYWIJRSA-N	559.707	5.142	30	50	KKEA	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1O	150348680	WZAOCJQHGBXAAF-LNMUSBCZSA-N	619.181	7.382	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1	150384227	MCGHFCKDROLGQY-DMTNHVFBSA-N	641.042	6.114	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCc1ccccc1	150439922	KUHBNGFSFAQCBP-KFLIVHAJSA-N	728.248	7.859	30	50	KKEA	
CC(=O)C1=C(OB(F)F)C=C(/C=C\c2ccc(Cl)cc2Cl)C[C@@H]1c1ccc(Cl)cc1Cl	169805601	HMHHUTJMASBYJF-LHRDXKRPSA-N	501.980	8.211	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC	213395999	HPFKNUGLMWORQA-HKOLQMFGSA-N	775.253	15.200	30	50	KKEA	
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)N(C)CC3)OCO2	253500085	VUAKJXZHTKSPSZ-UOVBJIOLSA-N	533.709	5.772	30	50	KKEA	biogenic
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	1201368	QAFILSKSPCGJCJ-AVRWGWEMSA-N	540.454	5.724	30	50	KKEA	
COc1ccc(C(=O)/C=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@@H]2c2ccccc2C)cc1OC	2062377	FPAASFJJJJZWAD-HXSVJQCRSA-N	548.635	7.404	30	50	KKEA	biogenic
Clc1cccc(-c2ccc(/C=N/c3ccc4oc(-c5cccc(I)c5)nc4c3)o2)c1Cl	2942139	NYURNSHGEMODGY-XODNFHPESA-N	559.190	8.417	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C(C)(C)C)s1	3666024	XJDVSCJKCPKTAH-QFIPXVFZSA-N	529.500	6.152	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccs2)cc1OC	19727334	IELDSQJFOKRGPB-OLILMLBXSA-N	514.647	6.074	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccc(Cl)cc1	53359672	IXRIDFAUGCRCBX-QCBOHVIISA-N	551.086	8.297	30	50	KKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]3c2ccc(C)c([N+](=O)[O-])c2)c1	59620827	NZAHUMVDGBGOEQ-HUOGWEQVSA-N	562.619	5.004	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC	85551951	KLFKZIQAIPDJCW-GPOMZPHUSA-N	735.981	9.950	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1	95603849	UYEZDWWGFYJUOF-UHFFFAOYSA-N	613.821	8.154	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCCCCCCCCCCCCCCCC)cc1[N+](=O)[O-])C2=O	150503150	AQLJAEWXBZHXEA-UHFFFAOYSA-N	933.332	13.794	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	245229033	LMISCJNEHIFLER-ABHJAZTJSA-N	742.291	8.859	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1	253413306	ULCZRHCJQDJKTA-UFVRDYMVSA-N	508.526	5.967	30	50	KKEA	biogenic
C[C@](O)(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	653819867	VJIVKRQGSGBLFP-KRWDZBQOSA-N	500.317	5.383	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017303	MKOKWBRPIBQYJJ-PCVKCWKRSA-N	972.396	8.108	30	50	KKEA	
C=CCCC[C@H](C(=O)N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccc(F)cc2)c1)c1ccccc1	1875294479	SSVYVPNEDMPPMC-NBZVVWIMSA-N	638.205	6.768	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2758267	BCIBLFMPZLRZHO-WXGMZPBLSA-N	521.657	6.826	30	50	KKEA	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccc(Cl)cc4Cl)nc4ccccn34)o2)c(Cl)c1	8763906	KTKQANWPQYHHME-XODNFHPESA-N	511.752	7.880	30	50	KKEA	
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)C1	12148948	SEJFPNUTJBBBTA-QFIPXVFZSA-N	526.662	5.023	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100558535	LURAVMQWYGXCNR-DICHSLLOSA-N	537.656	6.241	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100674622	PLSCTKJFHNSZEB-UMSFTDKQSA-N	607.703	6.776	30	50	KKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)cc2Cl)CC1	100692886	TWKAILFHNXDDBT-UHFFFAOYSA-N	562.589	8.200	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150379658	SAEJIAUYIKGGRO-YMUUCLGZSA-N	929.465	18.314	30	50	KKEA	endogenous,in-man
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463696	HZMUETVAUGBJME-WYNCGZBVSA-N	648.206	7.612	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150488567	HYLRRDGDSNMCPX-CJJGVWJISA-N	636.151	6.670	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC	222354294	GBVIOVMRLAXHNM-PAPQREIWSA-N	588.520	5.612	30	50	KKEA	
CCCCCCCCCC[C@H](O)[C@@H]1C=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2N1Nc1ccc([N+](=O)[O-])cc1	245240065	KVHGJAKTBPFFNV-LJWNLINESA-N	534.657	5.612	30	50	KKEA	in-vitro
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253504168	QEJFEIOBCOMMKR-ZNWHDXIPSA-N	609.720	5.041	30	50	KKEA	
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	253609450	RMLFYKFCGMSLTB-GUSYKPLLSA-N	568.971	11.861	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]12C	257359346	ZSGQVYLOLWOUMN-IMBBOVJXSA-N	506.771	8.465	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O	1772491685	UUSRSOMFQHDJAD-OOVQQDINSA-N	535.681	5.022	30	50	KKEA	
C=CCN(CCC(=O)N[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)C[C@H]1c1ccccc1)C(=O)OC(C)(C)C	1776004633	NHGCKQVMDHTDIX-JHOUSYSJSA-N	707.293	6.259	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	9435129	FLTKCNHAFRCLCN-DWACAAAGSA-N	521.679	5.752	30	50	KKEA	
N#Cc1c2c(c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCC2	20057832	VHYDLMBFYLSAKH-PMERELPUSA-N	518.064	6.413	30	50	KKEA	
CN(/N=C\c1cc(Br)ccc1O)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	59706104	YUNIKACVZVUXHP-DICXZTSXSA-N	538.243	6.512	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	59706301	MREUJAHYIJDZSX-CHJDUVSTSA-N	618.524	6.537	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	97977047	CFUIZLRYCPAVQM-KRWDZBQOSA-N	531.775	6.689	30	50	KKEA	
CCCCCCCCCc1ccc2c(S(=O)(=O)O)c(CCCCCCCCC)ccc2c1S(=O)(=O)O	100301365	KVOYCYJHAKSFSR-UHFFFAOYSA-N	540.788	7.919	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1	150352382	ZYBQIKQEJQSZGR-YCPBAFNGSA-N	635.026	7.467	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150463850	FWSCFIOLGYGWHX-QCRSBAEDSA-N	693.847	8.121	30	50	KKEA	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	1501055546	WDZCUPBHRAEYDL-YULJNRGRSA-N	877.045	5.648	30	50	KKEA	
CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3OC(C)=O)OC=C2C1=O	2332926204	ICNBSDULKWXIKX-YMAUKGDCSA-N	520.622	6.108	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(OC)c(Br)c2)cc1	1204246	VMRRYIWFXVRKKD-NGOKVRLYSA-N	566.492	6.314	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2727133	VIVPMGSKCXLHME-SIBVEZHUSA-N	509.986	5.010	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCC[N+](C)(C)C	59041036	SULIDBRAXVDKBU-PTGWMXDISA-O	522.684	5.768	30	50	KKEA	in-vitro
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	97950610	MAYIAXLCPIYMKQ-HKBQPEDESA-N	539.628	5.864	30	50	KKEA	
CCOc1ccc2nc(Sc3ccc(/C=N/c4ccc5nc(SCC(=O)N6CCOCC6)sc5c4)cc3[N+](=O)[O-])sc2c1	150359898	AGMKPBOXBCUEMN-OKCVXOCRSA-N	651.817	7.066	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1	150435632	RWRGISZWCFFKKW-DNPZSINUSA-N	632.738	7.532	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(OCC)OCC[N+](C)(C)C	161901474	VDMPJIHPJLRZSH-OKJLMQTRSA-N	789.153	12.844	30	50	KKEA	
COCCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccccc1	252636512	XJFSOYIJQLBQAK-YKXMXDARSA-N	501.098	7.193	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253497442	RJECHNNFRHZQKU-VSCBTWCPSA-N	651.117	13.977	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	253499954	RYYYEQDZTJMHCQ-AQXIIBJTSA-N	500.808	9.884	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349565	OYTZGYVNBLRRFU-IFLVIKKUSA-N	512.822	9.927	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	861265	LJODMNJPEYYMHO-FOPBOCKXSA-N	595.692	6.167	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	1130083	PETOHSRCCALPSR-CCLHPLFOSA-N	514.534	5.301	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1	1301429	ZYWGIEIWAWOAQJ-DLLPINGYSA-N	548.664	7.058	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3267697	HOEPZDRWVIHPMY-MRXNPFEDSA-N	582.589	6.914	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	8444082	IVIVMMAVNODBNU-XZJHWRHTSA-N	570.733	8.747	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16730905	MPBRHXCIJGQCAI-AREMUKBSSA-N	502.567	5.056	30	50	KKEA	
C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	59603619	PXOKZVNICPBXOT-UHFFFAOYSA-N	546.524	5.223	30	50	KKEA	
CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)ON1C(=O)CCC1=O	100221312	JIXAKJALBJDZTP-VWLOTQADSA-N	560.672	5.212	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(Br)cc1	100673828	YAAKXSZWHXTNAS-KSNOWIBYSA-N	568.464	5.172	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(Br)cc2)nc1C	100681032	HSBPHUYXEVTIDZ-QHCPKHFHSA-N	611.514	6.519	30	50	KKEA	
CCCCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)n([C@@H]2O[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O	150401820	SXBULBHXQDAZDK-RBWJYHTGSA-N	738.790	5.925	30	50	KKEA	
Brc1ccc(/C=N/c2ccc(C3(c4ccc(/N=C/c5ccc(Br)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1	150426328	ZJKQDYHLKSILEH-DCRHPOARSA-N	682.459	11.076	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150460274	JIBTYEHTTBGWEJ-QJGFIUGVSA-N	646.762	6.568	30	50	KKEA	
CC(=O)C1=C(OB(F)F)C=C(/C=C\c2ccc(Cl)cc2Cl)C[C@H]1c1ccc(Cl)cc1Cl	169805599	HMHHUTJMASBYJF-KVLZDYKBSA-N	501.980	8.211	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(C(C)C)cc2)=C(O)C1=O)c1ccc(C(C)C)cc1	217947072	HMWHXBUCCWOTRB-ZEQRLZLVSA-N	548.632	5.703	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253499144	SDHVZZNSELMHOH-UGYWDDBYSA-N	575.750	5.455	30	50	KKEA	biogenic
CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257359351	ZTXJEKUSJCAIBH-KUVIKKCKSA-N	566.892	9.522	30	50	KKEA	
CCCCCCCCCCCCCCCCNC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1	822844810	VACBPTGYSJTIFG-YCJGVCBXSA-N	756.377	9.578	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC	1501017348	QBZDFSBLYKCYCD-ADNXNCCNSA-N	549.925	9.729	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C/[C@@]2(O)[C@H](OCc3ccc(OC)cc3)[C@H]3CC[C@@]2(C=C)C3(C)C)COC(C)(C)O1	1501069122	DGWNZVAQMYKFNL-RKKHXQDNSA-N	604.784	6.792	30	50	KKEA	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@@H](NC(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)[C@H](c3ccccc3F)C2)c1	1776004332	JJAJXRJCDFXIRB-KIZROMPSSA-N	809.401	7.577	30	50	KKEA	
COc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(CC(C)C)cc4)nc4ccccc34)c2C#N)cc1	2794852	DQTZGMMCMYNFPY-UHFFFAOYSA-N	531.681	8.270	30	50	KKEA	
CCCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1	4016066	FVSDJPACEHXABM-VWLOTQADSA-N	650.676	9.115	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(-c3ccccc3)cc2)cc1OC	4081907	BIWHAUPKAKGOMQ-INJOXJOKSA-N	502.614	7.350	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@]2(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F	6827635	LWRNQOBXRHWPGE-ADNNCPOWSA-N	512.081	6.148	30	50	KKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	8450851	AABSDELTGRHGBY-ZOYWYXQUSA-N	529.596	7.118	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCCCCCC	32838891	ILHPMPAVRAZOJB-JHOUSYSJSA-N	619.909	9.904	30	50	KKEA	endogenous,in-man
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	59749585	UIXAIGOOPJWJLQ-HNNXBMFYSA-N	562.479	5.169	30	50	KKEA	
CC#Cc1ccc2c(c1)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c1cc(C#CC)ccc1-2	100653126	BOIQMDSZNLONSM-UHFFFAOYSA-N	578.969	13.318	30	50	KKEA	
O=C(CC/C(=N\O)[C@@H](C(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1	102299868	ANQWRVUXGDCDIT-HUWXKKFSSA-N	534.237	6.972	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	198265219	LHMVNURPPFIMKK-FIPUEDDDSA-N	947.227	8.767	30	50	KKEA	
CC(C)Oc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	239439060	ZJMKHGUSTIAPSI-YHYNAULMSA-N	504.626	7.389	30	50	KKEA	
COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc1	245310397	IWLZYVMXMDAYFU-FFMUDUJVSA-N	534.619	5.355	30	50	KKEA	
CC(C)(C)[C@H]1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1	252337705	QVLJXPGJHBFUJB-RQFMXNFXSA-N	542.719	9.337	30	50	KKEA	
C=C1[C@@H]2C[C@]3([C@@H]1OC(=O)c1ccccc1)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(=O)c1ccccc1	252694032	HGFMWFUVPKFOMU-JHOOZICOSA-N	671.834	7.386	30	50	KKEA	biogenic
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	253387693	WWZDOUGJVPBIAE-PACQFBCZSA-N	897.418	6.975	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253529388	YWLYGSSMGSIXLN-PXLYCGAXSA-N	670.851	5.120	30	50	KKEA	
COc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3cc(Cl)ccc3N2C(=O)C(F)(F)F)c1	718257	OEDBYRNSMVLIRR-QYBDOPJKSA-N	526.942	6.812	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2c(F)c(F)c(F)c(F)c2F)c1	2114925	QCGPJDJUBULEND-FQEVSTJZSA-N	565.535	6.137	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2771764	IZBJYMSIRNXXOS-UQBPGWFLSA-N	527.042	5.906	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2801503	JIKZQIGUGFJSML-UZTOHYMASA-N	510.461	7.231	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O	4111812	QNVFHGUPXPJLHQ-RBISFHTESA-N	503.595	5.324	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC	40164743	UHUSDOQQWJGJQS-QNGWXLTQSA-N	625.032	11.957	30	50	KKEA	endogenous,in-man
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95682039	ABNZIVVYHQYSLI-UHFFFAOYSA-N	628.119	7.075	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(Br)cc2)cc1	100674891	UXDPNWRDWCNIHB-XMMPIXPASA-N	627.557	6.989	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	100726534	FLAJYJSLIULAJK-DEOSSOPVSA-N	551.068	8.575	30	50	KKEA	
O=c1[nH]c2ccc(Nc3nc4nonc4nc3N/N=C/c3cc(Br)cc(Br)c3OCc3ccc(Cl)cc3Cl)cc2[nH]1	150357892	RWXHQDANNPMACD-OOEWDAAOSA-N	720.169	6.783	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1)NC1CCCCC1	150358348	XVBPLZRWRJXMNO-OPEKNORGSA-N	677.371	6.503	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1	150433216	RPRIMFQWZFVAEE-QFIPXVFZSA-N	616.460	5.974	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150462856	GDOOMUPVZBWQEQ-VDKPZLLLSA-N	634.710	6.842	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	150607178	KVCNQKCHCPELNN-HSULNACMSA-N	777.269	15.424	30	50	KKEA	
CCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253502709	PZOSZMBOXFRLSQ-LWTWUGSDSA-N	554.944	11.759	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255235646	MNUNUJQYFJZRHQ-WPRQWRLYSA-N	618.855	8.765	30	50	KKEA	biogenic
C=CCNC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)sc2c1CCCC2	1857798661	USPAUAIFTQYRLZ-RRPNLBNLSA-N	594.781	7.235	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cc3c(cc2Cl)OCO3)cc1	708015	CKODWWPLGXLAEV-XDBZFTIUSA-N	536.024	5.925	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	718145	CUZCICFXLCZOFG-GEFUHLBYSA-N	542.632	6.032	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191793	MFUYVXOITCROGR-ZAMGYDSWSA-N	527.996	5.698	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc3c(c2)c2ccccc2n3C)C2=C(CCCC2=O)N1	8440169	HLRWDQITUITZRR-HHHXNRCGSA-N	541.449	6.096	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8450858	GZCRGCDQYGNXMM-BNHRFMORSA-N	523.633	7.384	30	50	KKEA	
Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	8455741	ONDJKFDKJMMEOH-WXTAPIANSA-N	510.943	7.111	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1	100215764	WCDDWXOCFUNKSX-XMMPIXPASA-N	550.836	6.423	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1Cl	150390441	IUUYVCOGLVYYOX-UHFFFAOYSA-N	813.454	10.566	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150471601	ZBTBGLGJEGZDSE-NYFCFKJUSA-N	710.661	8.050	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(I)cc1	150476815	NORYLGBXJDLGSS-LJAQVGFWSA-N	649.529	6.517	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509656	ORLUHVRMNFWKHC-PRAQEBQASA-N	640.571	6.808	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2OCCc2ccccc2)CC(=O)O3)C1=O	218066259	AOIUNZWPJDQQNF-NPTNTGAWSA-N	578.617	6.391	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	239297083	DSOCIAZTFLTVEI-CWEMWAJSSA-N	825.208	10.556	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](C)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]12C	257355866	DCEURDVASYPZBM-OWSRWVJLSA-N	520.798	8.711	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	725405186	MVGFIPNJBNBHNC-VTRIZHIOSA-N	726.093	7.943	30	50	KKEA	
Oc1c(/C=N/[C@@H]2CCCC[C@@H]2NCc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2O)cccc1-c1c(F)c(F)c(F)c(F)c1F	1501018249	NLJCGFOPEQFWQJ-XOZUKITKSA-N	656.520	8.343	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)N1Cc2ccccc2[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)C1	1875294407	QZVACLZSOBTPEB-IEWVHIKDSA-N	668.687	7.817	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4077846	USFZCJNMTIVBHL-DXPJPUQTSA-N	539.857	7.186	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	8860518	VYKSGWCIVDQIQR-MEAIPJDCSA-O	771.138	12.606	30	50	KKEA	in-vitro
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(COc4ccc(C=O)cc4OC)cc3)c(OC)c2)SC1=S	8872298	SPZSWEZBDHDVTA-LQKURTRISA-N	561.681	6.062	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1	19804519	RETWXHMPEDLMPJ-XMMPIXPASA-N	519.956	5.808	30	50	KKEA	
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@]5(O4)O[C@@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O3)O[C@H]2[C@@H]1O	85601533	QNDVLZJODHBUFM-YWEHAALASA-N	805.015	5.214	30	50	KKEA	in-vitro
CCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97976997	RXRPWNNPSAGYHH-QHCPKHFHSA-N	530.993	7.860	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@H](CC(=O)CC1=NN(c2ccccc2)C(=O)C1(Cl)Cl)C(=O)O	100663512	PXJUPOIBJZNVCK-AREMUKBSSA-N	595.652	9.265	30	50	KKEA	
Cn1c(CC#N)c(C(=O)c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(Cl)cc2Cl)c1C(=O)C(Cl)(Cl)Cl	150354437	DJRNOHNHLUOZIB-UHFFFAOYSA-N	611.523	7.720	30	50	KKEA	
CCCCCCCCCCCCOc1cc(Br)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC	150388540	ZIDQGPDSONWHEV-UHFFFAOYSA-N	709.979	15.348	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\[C@@]2(O)[C@H](OCc3ccc(OC)cc3)[C@H]3CC[C@@]2(/C=C\OCc2ccc(OC)cc2)C3(C)C)COC(C)(C)O1	150662802	YLCQYLHNSSNWRW-IMXWKGLJSA-N	740.934	8.345	30	50	KKEA	
COc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC	245309971	GMRFUVVWFGGPMV-WQCAXBMGSA-N	519.645	6.016	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	253504131	ARRUWGUXCIWXKQ-PVZJOZODSA-N	677.879	5.146	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	725391503	JIRBMLCMMCZCKE-DXQCBLCSSA-N	779.285	15.648	30	50	KKEA	
Clc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3ccccc3)N3CCC(Cc4ccccc4)CC3)s2)cc1	1857800520	HMBZOSAJCLPTSL-FTTXPQLCSA-N	548.155	9.164	30	50	KKEA	
C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](c2ccc(OC)cc2)[C@@H](NC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(OC)cc3)ccc2Cl)C1	1875294640	LFBAQQFBWIOQRV-WOFUPGFCSA-N	795.399	7.103	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCCSC)NCc3cc(F)ccc3Oc3ccc(F)c(Cl)c3)CC2)ccc1[N+](=O)[O-]	1875320232	MAGBXGGQFORFTJ-UHFFFAOYSA-N	634.149	6.738	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	1189202	VUFUHKILPSQTCU-SANMLTNESA-N	518.009	5.836	30	50	KKEA	biogenic
Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O	3860914	ABIUHPWEYMSGSR-UHFFFAOYSA-N	540.229	5.250	30	50	KKEA	biogenic,in-vitro
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9554156	KGYNGDXWAJYGKD-XJFCNFDWSA-N	515.569	6.805	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(F)cc2)cc1OC	9598328	CJPRHNWQOPZIKK-RCRUUEGKSA-N	526.608	6.152	30	50	KKEA	
C=CCNC(=S)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccc(Br)cc4)cn13)CCCC2	12363569	RAQWRSOYXSQGCV-UHFFFAOYSA-N	508.460	6.764	30	50	KKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccccc1	59595571	DVROAOJKSIYOAG-UHFFFAOYSA-N	598.437	5.018	30	50	KKEA	
C/C(=N\N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1)c1cc2ccccc2oc1=O	138038356	NYIYPUGUSQLJGS-SPJYPYIISA-N	541.636	7.587	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150462870	ZVYZBUBZZSZXNM-UZGIXAGNSA-N	675.804	7.497	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N/N=c2\sc3ccc(S(=O)(=O)O)cc3n2C)c1	150588493	QTWYLBSANATVSX-MVJHLKBCSA-N	717.014	6.383	30	50	KKEA	
CCCCCCCCCCCC[Si]1(CCCCCCCCCCCC)c2ccccc2-c2ccccc21	169818483	PCAFDTAXYMFLAD-UHFFFAOYSA-N	518.946	11.072	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253498577	APYIVIUDKTVWSJ-BOWARCIDSA-N	548.724	5.902	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(Br)cc5c3OCOC5)CC(=O)O4)C2=O)cc1	263584792	ASDJEMNJUNRMLE-OFWGSOPUSA-N	535.346	5.381	30	50	KKEA	biogenic
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C)C[C@H]2CNC(=O)[C@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1	1875295145	RTPPAAOVBKNNCJ-QYTMHSNXSA-N	768.299	5.816	30	50	KKEA	
Cc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(Cl)cc3Oc3ccc(F)c(Cl)c3)c(=O)n2-c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]	1875320231	LUYALXMHBQBASM-IHJFGBLASA-N	690.492	6.469	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C	631116	JNJDDYHUCHZFGS-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC	1181908	LSBRICPLGPFHAA-RKOGDMNLSA-N	505.958	6.245	30	50	KKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccc(Cl)cc1	2544053	VSNHNFVRBZFCLK-BRJLIKDPSA-N	506.784	5.781	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc3c(c2)OCO3)cc1	2776363	OJZQBRJZAKMTEF-IPBJYNAHSA-N	553.611	5.408	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9358223	IKYOLTCLRRDVCK-JHOBJCJYSA-N	518.569	6.281	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1	33354163	XRTSTOQFWMGRKF-UHFFFAOYSA-N	629.496	11.741	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	33358438	ROBLFUDGKWWUMO-PPHZAIPVSA-N	616.574	6.220	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1	59706454	PPVCRBFDVMPTRO-IEWVHIKDSA-N	536.672	5.909	30	50	KKEA	
Oc1ccc(Br)cc1/C=N/Nc1nc(N/N=C/c2cc(Br)ccc2O)nc(N(c2ccccc2)c2ccccc2)n1	95100414	FHMLFDZRUOUBJV-NIRJMVPRSA-N	674.357	7.170	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1	97970950	XJYLMCJNTDSATE-MUUNZHRXSA-N	543.620	5.402	30	50	KKEA	
O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2	100041912	KYHVWHYLKOHLKA-FQEVSTJZSA-N	521.415	5.098	30	50	KKEA	
Fc1c(F)c(F)c(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c(F)c1F	100342486	VVQMIQXUSPBLML-KNBZMSCYSA-N	519.271	6.715	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	100680417	IBJFIBKKOSMTIG-SANMLTNESA-N	588.726	7.054	30	50	KKEA	
O=C1/C(=N/Nc2c(Br)cc(Br)cc2Br)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1	150400444	CXPSNTBZOHAGFL-JBASAIQMSA-N	660.189	7.317	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150426543	GLFTVGYGNRKUDZ-JRPVAJNPSA-N	668.580	6.874	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150462801	MVXUFUWGMRNRTA-QZDFLZESSA-N	671.841	7.748	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)[C@]2(F)C(F)(F)C(F)(F)[C@]3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]3(F)C2(F)F)C(F)(F)C1(F)F	150661663	DFGLLDMCDAKADU-ZPAAKOCQSA-N	774.127	9.119	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cc1COc1cccc(C)c1C	252430738	HKRBWQFLFNXGLI-PHWASPEISA-N	536.716	7.928	30	50	KKEA	
CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F	253506187	QSVWZQPYLRJDCO-VWEWVMPDSA-N	602.740	5.949	30	50	KKEA	
C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N@+]1(Cc1c3ccccc3cc3ccccc13)C[C@@H]2C=C	253589370	FMZHUVRPDSGQIP-IQUKNQNTSA-N	525.716	8.396	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1	263586920	ZQDPWUVKHBNHJO-JDLXPMTISA-N	526.629	7.492	30	50	KKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	1074849	YVTMKFZLGNUODL-PIIWDFAUSA-N	512.606	5.092	30	50	KKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccc(C)cc2)cc(OC)c1OC	1250328	ZYFUAQQTTQNKKR-WNSROMTISA-N	574.677	7.235	30	50	KKEA	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	6507690	UIQXEXGCVCISKJ-OEAKJJBVSA-N	509.971	6.118	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	27551674	MZOPZCHZUNTRSM-IEZKXTBUSA-N	524.013	5.063	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Br)cc1	53307140	ITBGOPCBUUUPPR-AREMUKBSSA-N	549.465	5.476	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100669836	JFCLPWQIYVKUMZ-NGOKVRLYSA-N	546.545	6.434	30	50	KKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1OC	101124683	FFMOCDDFFXMXNN-SGXRDAIWSA-N	513.681	6.462	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150481977	ILPNVUKTFGLKBO-WGGXKBPPSA-N	677.776	6.945	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	217601451	XXBRCQBGNVBHRO-KNXBSLHKSA-N	562.515	6.549	30	50	KKEA	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O	220957995	HVEGVCWVFSYFTE-NDENLUEZSA-N	548.831	6.768	30	50	KKEA	
C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1OC	254556779	OFMYWHBYBLTYQF-GBXCKJPGSA-N	548.632	6.279	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCN1C(=CN=C2C(=O)C=Cc3ncccc32)C(C)(C)c2ccccc21	1857524801	RFYBNZZLVSVCNB-UHFFFAOYSA-N	567.862	10.367	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cc(C)ccc2C)cc1OC	1461001	XPKNBMLHBJAPMX-NRUKRWIHSA-N	536.672	6.629	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2727130	KLCSSTSCRBIOQM-HSZRJFAPSA-N	545.554	5.783	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	5919148	IXMZWLOGYMLAOV-XMMPIXPASA-N	564.660	5.907	30	50	KKEA	
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O	85601545	QNDVLZJODHBUFM-ZPOSPTEKSA-N	805.015	5.214	30	50	KKEA	in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	100552365	AUQWYBAKCDNTOD-IIMAJNMQSA-N	590.072	6.047	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150369905	WZGXSNHXTGGEGJ-JWIOXNRGSA-N	826.122	9.529	30	50	KKEA	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150467666	QTWKMCUUIUGIDG-MIOXIQPJSA-N	637.739	6.780	30	50	KKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	239433747	YKCYCQSFKWWXPA-SWMNKOFTSA-N	507.715	6.842	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253505668	LIUMDNGTEHFECW-IHDMKZRZSA-N	670.928	8.005	30	50	KKEA	biogenic
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5cc(C(=O)OC)cc(C(=O)OC)c5)o3)CC(=O)O4)C2=O)cc1	263585640	KXXYVPGXBXEKTB-ALORDFFLSA-N	608.555	5.364	30	50	KKEA	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1	1776003793	APDULVPJJMUQRO-OOCZRJEMSA-N	753.749	7.090	30	50	KKEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@]2(C)CCCN(C(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)c1	1776004600	MKEJCAIFNISXHD-BCRBLDSWSA-N	713.341	6.816	30	50	KKEA	
COc1cc(/C=C2/C[C@@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc(OC)c1OC	2325899173	RRGBEQKTAGMODW-MONQKSSESA-N	794.949	7.075	30	50	KKEA	
CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C/C(O)=N/S(=O)(=O)c3ccccc3)cc1)C2	1494902	XREWXJVMYAXCJV-UHFFFAOYSA-N	544.629	5.686	30	50	KKEA	in-vitro
C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)nc2sc3c(c2c1=O)CCCCC3	2087888	XKBJDNJQBNWXEB-UHFFFAOYSA-N	579.769	6.549	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2758149	VQAMBHNCYNEJJJ-ZORMNXRFSA-N	583.750	6.932	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(F)cc2)cc1C	5355402	ZTTPAHRKSMIUSE-JOCHJYFZSA-N	538.597	5.647	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	59706384	AREPECJUZZJLPH-ONOMSOESSA-N	536.068	6.682	30	50	KKEA	
COc1ccccc1Nc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	95100401	WOJZWWHFHSCPRE-UHFFFAOYSA-N	638.253	7.473	30	50	KKEA	
COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O	100202725	OIMGSFGYOMXDSW-ONUIUJJFSA-N	526.589	5.207	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100562387	SJHXCFXLHWTTSX-MUAVYFROSA-N	576.918	7.250	30	50	KKEA	
CCOc1ccc2nc(Sc3ccc(/C=N/c4ccc5nc(SCC(=O)Nc6ccc(C(=O)OC)cc6)sc5c4)cc3[N+](=O)[O-])sc2c1	150359907	KEWFQJGIFVATAP-KVAAJVFYSA-N	715.860	8.632	30	50	KKEA	
O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1	150396693	PFKRGFYMBHZTHC-HUPIBNRYSA-N	674.848	10.694	30	50	KKEA	
CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1	150456473	ZYHCKQCFPXWTBE-QMMFTLRZSA-N	661.519	10.115	30	50	KKEA	
CC(C)CCCCCc1ccc(OCCOc2ccc(C(=O)Nc3ccc(S(=O)(=O)OCCOc4ccccc4)cc3)cc2[N+](=O)[O-])cc1	150581871	SYEBCGHSKAKOGK-UHFFFAOYSA-N	690.815	7.848	30	50	KKEA	
C=C[C@H]1O[C@@H](c2ccccc2)OC[C@]1(/C=C\[C@]1(O)[C@H](OCOC)[C@H]2CC[C@@]1(/C=C\Sc1ccccc1)C2(C)C)OCOCC[Si](C)(C)C	169834606	DXRRANUKLXLCII-AAGZCFIWSA-N	695.007	8.373	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	198266023	ATBOMIWRCZXYSZ-BFZCKTPESA-N	747.004	10.223	30	50	KKEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N=C/N5CCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C	245253607	JEGGQYICWGMXOZ-AAUQSXSQSA-N	834.964	5.602	30	50	KKEA	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	250703548	VADLDXMTZVOQGZ-ZWRJDUBHSA-N	774.392	6.473	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253505918	OADZSFPWAGMTDV-LURYZADFSA-N	703.020	11.526	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254506576	SGIFVQSXMNEDSK-BRNVUBBVSA-N	813.897	5.452	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	254734799	KTFDPWUAYAXAMM-PDFFHLKSSA-N	588.745	5.592	30	50	KKEA	biogenic
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC/C2=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1	257356705	JTPYMYRQUZIMRF-FILAFDMMSA-N	570.773	8.200	30	50	KKEA	
CC[N+](CCOCC(=O)ON1C(=O)CCC1=O)=C1C=CC(=C2C(=O)C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)=C2O)C=C1	526054611	ZXJCMZZFAHZFBW-UHFFFAOYSA-O	672.758	5.265	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@H](NC(=O)[C@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)C2)c1	1875294268	PRFQMJLMCZHNNA-CAQRMWTPSA-N	691.678	5.909	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc(OC)ccc2OC)cc1	1201211	ZZARJJNPCGSBSS-PIIWDFAUSA-N	505.611	5.273	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(O)c(OC)c2)cc1	2757868	YWVFSGMVALMWGX-FWUCURJTSA-N	555.627	5.393	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(Br)cc2)cc1	2758158	KMWPQXBPAOYOPE-KMRXNPHXSA-N	550.493	6.695	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2788622	QWBFAAGXYQRXOV-FNZWTVRRSA-N	522.623	5.261	30	50	KKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	2927763	WSRGFFYDWFNGQI-VVFBEHOQSA-N	537.612	5.596	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]5(C)[C@@H]3CC[C@]12C	3054583	KZIYWQYTGHYKMG-KBKFPDNXSA-N	551.768	8.373	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	4391400	ZPVRLWVXRFPENY-WGDIFIGCSA-N	504.583	5.602	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	12402388	RNHSFQCDJFRCPQ-HXUWFJFHSA-N	503.624	6.351	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12	139390891	IIQBCCXHYIEQTC-SEMUBUJISA-N	564.599	7.197	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3ccccc3Cl)c2C(=O)OCC)nc2scc(-c3ccc(F)cc3)c2c1=O	150435679	ZXCGGJRJRSITIM-UHFFFAOYSA-N	640.183	7.740	30	50	KKEA	
CCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC	169794507	WZGVRXXJKGXOBR-UHFFFAOYSA-N	735.129	17.465	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	248267794	OZCQRHAJPIKACS-GRPMBEMWSA-N	526.755	7.188	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017310	MKOKWBRPIBQYJJ-WZVDGPLKSA-N	972.396	8.108	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017471	ZZQWQNAZXFNSEP-CLSMOOKPSA-N	890.319	10.111	30	50	KKEA	
C=C(C)[C@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12	2038406268	LXCNPSDULNZQOW-MQXHAGSBSA-N	572.874	9.262	30	50	KKEA	
Cc1ccc([C@H]2C3=C(C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651975	BFLIMQRXKTXFPU-DFXYEROKSA-N	525.561	5.669	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757484	QCCGSQLLNXUWSL-KOSHJBKYSA-N	514.847	6.416	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(C)s2)cc1OC	9598331	BDHVEPWHTQRKKY-IIMAJNMQSA-N	528.674	6.382	30	50	KKEA	
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O	14960640	GXNFPEOUKFOTKY-LPHQIWJTSA-N	590.889	10.948	30	50	KKEA	endogenous,in-man
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	100677697	FEYBIMZYGRDZPL-XMMPIXPASA-N	558.587	6.261	30	50	KKEA	
O=C(COc1ccc(Br)cc1)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1	150369891	NJOICFIGSAOPHX-UHFFFAOYSA-N	656.189	7.525	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1	150435612	RXPCOCGRINZVLD-QMDVFYPZSA-N	640.714	6.166	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150462984	PYLDXMLOKZKIHF-ZHHPLPSFSA-N	646.961	7.188	30	50	KKEA	
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1	1775974994	ANQYDATUBNAVJG-UUWRZZSWSA-N	614.859	8.824	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	1857801109	TWJCNVOIEMSYGV-QFCWGYNBSA-N	572.878	8.431	30	50	KKEA	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCCC[C@H]2CN(C)C(=O)[C@]2(CC=C)CN(C(=O)OC(C)(C)C)CCO2)ccc1Cl	1875294702	NGPUHXGOFCWYOQ-IVUOSGLUSA-N	715.313	5.757	30	50	KKEA	
C[C@@H](OC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	1875353048	VIKSWAOMIGXNME-MRXNPFEDSA-N	566.477	6.087	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1	648638	UPBMLFYUOLYEQL-NRFANRHFSA-N	516.388	5.112	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	728521	RATGILKHGUOGSA-HRFSGMKKSA-N	502.567	5.538	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(Br)c2)cc1	861459	RZSFUNNIDRURSS-FNZWTVRRSA-N	524.455	6.019	30	50	KKEA	
O=[N+]([O-])c1ccc(/C=C/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)cc1	2071548	VXCIOQVHFQVQRP-NUPZDWQCSA-N	529.721	7.077	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2925810	UIOLVNZBZQWHQL-DWXRJYCRSA-N	530.448	5.943	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	4065056	OKXGTSMGTRALDT-GZGVDWRWSA-N	532.640	7.262	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	5356942	RVOZNHLHNYRTIM-NRFANRHFSA-N	539.053	6.362	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6921185	KUPLEGDPSCCPJI-UHFFFAOYSA-N	563.096	15.850	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](CO[P@@](=O)(O)OCC[n+]1ccsc1)OC	8195613	NMHKTASGTFXJPL-HHHXNRCGSA-O	593.788	7.172	30	50	KKEA	in-vitro
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1OC	97969523	PDYGNIITUIKPGV-HKBQPEDESA-N	572.702	5.901	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100679934	RNWKDQAOGXNEBQ-NDEPHWFRSA-N	636.767	7.168	30	50	KKEA	
CCCCCCCCCCCCn1nnc([C@@H](C(=O)N(C(=O)OCC)c2c(C(C)C)cccc2C(C)C)c2ccccc2)n1	101174723	JNIVOEJIUVBUHL-YTTGMZPUSA-N	603.852	9.162	30	50	KKEA	
N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(c4ccc(Cl)cc4)C(=O)[C@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1	150353148	FJRUVCULFZOVDI-LBMYWZLPSA-N	651.549	8.054	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150441386	MBTWBXNHEUVLFF-DFXYEROKSA-N	652.969	7.191	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150641472	OHTDDMXWVUOEIO-NTNOMAAHSA-N	677.739	5.133	30	50	KKEA	
COC(=O)C1=C(C(=O)OC)[C@H]2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=C(C(C)=O)C1	254798574	VJQPERZKHQJDQQ-QIQXMEOLSA-N	524.654	5.039	30	50	KKEA	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCNC(=O)c1ccc(/N=N/c2cc(CCNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)ccc2O)cc1	390835875	FPHXPUQEWGXHLT-NYLQYXKZSA-N	973.166	5.815	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(C)=C(/C)Cl)CC[C@]4(C)[C@H]3CC[C@]12C	409414317	STLCUNPCLGNSSN-QOJVZYTOSA-N	503.211	9.761	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491756	IOMFTBLAJCYZSH-DHZIUKCUSA-N	612.936	9.623	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	1082085	ZXNCQEVWDZYXPJ-WBBHLRKXSA-N	523.629	6.199	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2926103	NHOYONUDLMVMLP-KPURRNSFSA-N	548.466	6.977	30	50	KKEA	
CC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	3872236	OWZREIFADZCYQD-HBFSDRIKSA-N	505.206	6.490	30	50	KKEA	biogenic
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2ccc(Br)cc2)C1	12402102	NGYAZNUSMJKRLQ-UHFFFAOYSA-N	509.400	5.150	30	50	KKEA	
S=c1nc(-c2cccs2)n(Cc2ccccc2)c(=S)n1/C(=N/Cc1ccccc1)c1cccs1	100469686	UIOIKWJIDIBOMA-SLEBQGDGSA-N	516.742	7.477	30	50	KKEA	
COC(=O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1	146684925	SVLFBTCDOHHSCR-UHFFFAOYSA-N	506.364	7.793	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1S[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](Sc4nc(-c5ccccc5)cc(C(F)(F)F)c4C#N)C3=O)cc2)C1=O	150367816	INMULCJOFCFBLK-ACHIHNKUSA-N	828.776	8.440	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1	150435479	WCLVVDIDEIZFQI-UTNKIGIFSA-N	705.858	8.066	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)CCCCCCCCCCCCCCC	163711114	TWNTTXHQOKMLGX-YACUFSJGSA-N	933.218	12.106	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	253501696	BFHMKTVRGVIFNE-IBRMYSFBSA-N	701.986	6.572	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496472	ISKUBHYPLQMTBH-MOLKPWBUSA-N	943.099	8.954	30	50	KKEA	endogenous,in-man
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Br)cc1	299855619	BBCHHZHONQIODT-UHFFFAOYSA-N	535.478	7.428	30	50	KKEA	in-vitro
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCc2ccc(C(C)C)cc2)c1	888090222	LGBZBSLOJBSNAC-IGEUDQSCSA-N	679.162	7.150	30	50	KKEA	
N#Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1C(F)(F)F	1771591533	VEVNLJLJLVESLL-UHFFFAOYSA-N	502.374	5.972	30	50	KKEA	
O=P1(O)Oc2c(-c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c2-c2c(c(-c3c(F)c(F)c(F)c(F)c3F)cc3ccccc23)O1	1772768889	DPWAPHXXGBPHNL-UHFFFAOYSA-N	680.390	10.257	30	50	KKEA	
CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524680	SUWHMNAUNKVHPZ-NLLWLUNZSA-N	651.805	6.578	30	50	KKEA	
CC(C)c1ccc(C[C@H]2CCN(C(=NCc3nn(C)c(Cl)c3Br)N[C@H](C)c3ccc(Br)cc3)C2)cc1	2325836457	NDSHVLOYCPSGIV-TZIWHRDSSA-N	635.876	7.493	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(Cl)cc4Cl)c3C#N)c3ccccc3n2)c1	2108376	QPJAOHWWEGZGSA-UHFFFAOYSA-N	586.544	9.548	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	2927462	JVHRMJASSYUKKW-VVFBEHOQSA-N	507.630	6.580	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)C2=C(CCCC2=O)N1	8450279	XXMAWGCNAXTKSW-VWLOTQADSA-N	583.280	6.473	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccs1	8846357	KOSGRGSZYAPMSN-JPQMRUPTSA-N	526.746	8.527	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)sc2c1CCCC2	12413845	IRJDVAXRHCBLIV-DEOSSOPVSA-N	518.679	6.046	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC	62238981	XPRSWAIUFMEQLF-UHFFFAOYSA-N	565.024	13.833	30	50	KKEA	in-vitro
COc1cc(C(=O)/N=C(\N)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC	84758942	BKTMNLKJWHVZRN-UHFFFAOYSA-N	538.604	5.507	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950952	LIKKSVJLFSAIIK-QFIPXVFZSA-N	542.817	8.765	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	118915855	ARBKTKAUJNRJQD-ZUOIJTMKSA-N	572.878	8.431	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(OC)cc1	150483898	XXEMDMQAUGXMTQ-HGGHZMATSA-N	704.934	10.851	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	150657995	LTYHQCANXYAGKS-FTBPSBKWSA-N	628.644	6.433	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2ccc(F)cc2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226429	WMKLFPXUNOJLQJ-BQRBMFCOSA-N	804.865	5.209	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC3(Cc4nc5ccccc5[nH]4)CCCCC3)C(=O)[C@@]12C	253409323	LQXFHRCJTTYMMX-CWYWUFEUSA-N	569.658	5.228	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253499693	MIROITGPMGDCGI-KEHDANTCSA-N	526.802	8.139	30	50	KKEA	biogenic
C[C@]12C=CC(=NOCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253533468	LDEPIPTXRUTPCM-OPBZTOAKSA-N	559.707	5.142	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3cc(C)nc5ccccc35)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254558416	HTABAKXDSDOMBN-RRBVXWMZSA-N	921.057	5.637	30	50	KKEA	biogenic
COc1cc(CCNC(=NCCc2ccc3c(c2)OCCO3)NCc2cccc(Oc3ccc4ccccc4c3)c2)cc(OC)c1OCC1CCC1	2325835762	TWWOKQNWOABPFV-UHFFFAOYSA-N	701.864	8.120	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]3c2cccnc2)cc1	718153	MGPZATPNNPHAPT-FLASPHMUSA-N	591.664	6.330	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2Cl)cc1	2758137	OPEUNFFSXZAQKP-YUDQIZAISA-N	528.048	6.496	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@H]2c2ccc(C)cc2)nc1C	5919018	SIMDAZOLCCXQCK-XMMPIXPASA-N	546.645	5.983	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1OC	6459983	AXCFTEFLILHMEZ-PRAQEBQASA-N	589.088	6.380	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCC)C2=O)cc1C	33516564	CQXRVQJHAYWPLF-XIEYBQDHSA-N	503.693	6.804	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	59844736	OFYFKDBIJRFJOG-JGCPLDISSA-N	547.648	5.723	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100551074	RMQWLSHWSJRQQQ-UTONBFNKSA-N	567.682	6.468	30	50	KKEA	
CCCCCCCCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	122102239	GCKXFAZCNWKZAW-BFGJSWSOSA-N	655.105	14.031	30	50	KKEA	
F[C@H](OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344126	MEXQRXXROOSHGK-AZONPQKDSA-N	950.120	11.001	30	50	KKEA	
CCCCN(CCCC)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CCCC)CCCC)cc1[N+](=O)[O-])C2=NO	150425773	LZBGPBGRMBWBFP-UHFFFAOYSA-N	667.807	5.892	30	50	KKEA	
Cc1ccc(S(=O)(=O)OC[C@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@@H]7[C@H](CC[C@@H]7[C@]2(O)[C@@]56COc2ccccc2)[C@H]43)cc1	257356149	GJNIWYIAAONSHS-FENQHBKASA-N	558.740	5.321	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CC[C@@H](CC)C(C)C)C1	261502005	IWTJDVBNIUPPPB-NBFCLKBMSA-N	653.133	14.057	30	50	KKEA	biogenic
CCCCCCCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21	299738294	RGRKJJHOGUHTAL-UHFFFAOYSA-N	525.674	7.515	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccccc2C(=O)O)o1	888090272	PLRNAFVZQQKPQC-JIFYINTFSA-N	610.999	5.397	30	50	KKEA	
C=CCOCC1(C(=O)N2CC3(CCC3)C[C@H]2CNC(=O)C2(CC=C)CCCC2)CCN(C(=O)OC(C)(C)C)CC1	1875293738	AQFALPGBOCNROU-VWLOTQADSA-N	557.776	5.230	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3c(Cl)cc(Cl)cc3c2=O)cc1	4081992	NYBVZQLZJCWAEK-OQRWROFFSA-N	533.411	7.088	30	50	KKEA	biogenic
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	9302165	MMYIGFIXUQHBJD-OAQYLSRUSA-N	504.608	5.709	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	19880963	CBBQCOKUNOFLPT-NSYGIPOTSA-N	512.002	5.376	30	50	KKEA	
COc1ccc(NC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	68576229	GJXLGRVQUNDZER-GXSJLCMTSA-N	601.209	6.506	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	100650260	JDVIMBPMMNLEFY-OAQYLSRUSA-N	545.821	5.648	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344388	HPNULWLLEOKCID-PGIPBFRLSA-N	662.089	6.781	30	50	KKEA	in-vitro
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150445209	FFRKMZWTZWKYLW-HDTBSZCESA-N	629.485	5.055	30	50	KKEA	
CCN1CCC[C@@H]1C/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/C[C@H]5CCCN5CC)c4c3O)c(O)c12	252461278	LTTPSTIXXUGNSS-BFZHZITMSA-N	738.970	8.564	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253533632	OMHBBCVPUBKOQK-HNYQITKPSA-N	603.760	5.024	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1	888089805	IRCFUGXMRXYCDE-UJVKTDDKSA-N	683.062	5.272	30	50	KKEA	
C=CCOc1cc(OC)ccc1C(=O)N1CCCC[C@@H]1CN(C)C(=O)[C@@]1(CC=C)CCCN(C(=O)OC(C)(C)C)C1	1776004844	OPYLSBDVBKZCCI-QNLPTKCRSA-N	569.743	5.307	30	50	KKEA	
C=CCNC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)sc2c1CCCC2	1857800802	PGQCPBPZLKDKJM-DHIUTWEWSA-N	587.145	6.800	30	50	KKEA	
C=CCCC[C@@H](C(=O)N[C@H](CCCC)CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1	1875294363	GEGUSIIJKZBGOA-IXCJQBJRSA-N	539.742	5.038	30	50	KKEA	
C=CCCC1(C(=O)N[C@@H]2CN(C(=O)c3nn(-c4ccccc4)cc3OCC=C)Cc3ccccc32)CCN(C(=O)OC(C)(C)C)CC1	1875294880	PHWNRGSNROUZFN-SSEXGKCCSA-N	639.797	6.234	30	50	KKEA	
CC1(C)O[C@@H]1Cc1ccc2c3c([nH]c2c1)[C@]1(C)[C@H](CC[C@]2(O)[C@]45O[C@@H]4[C@@H]4O[C@H]([C@@H]6OC6(C)C)OC(C)(C)[C@@H]4OC5=CC[C@]12C)C3	2332918142	JAJILCBSFVONOC-YWKUTLRMSA-N	617.783	5.371	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	2923394	KRFHGTFZTYTBGW-HRFSGMKKSA-N	523.651	5.067	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5919198	VPMOTLDERGMULN-VWLOTQADSA-N	578.687	6.297	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	19761294	BTBCINOPBPFAQM-NGOKVRLYSA-N	535.637	5.282	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1	19804591	ITIBYLFQDOXKNL-DEOSSOPVSA-N	516.391	5.770	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	97969430	ZKSIFRDGMSHPRD-PMERELPUSA-N	542.676	5.893	30	50	KKEA	
O=S(=O)(Oc1ccc2ccccc2c1)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)Oc3ccc4ccccc4c3)ccc1-2	97976966	DLVLZIRAQGKTQM-UHFFFAOYSA-N	682.779	8.373	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cc(OC)c(NC(=O)CC(=O)c2ccccc2)cc1OC	98050363	CKISAHSCDNMLGR-UHFFFAOYSA-N	616.865	8.017	30	50	KKEA	
O=c1oc(=O)n(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc12	150353228	JRKNOQQQWMFWME-UHFFFAOYSA-N	623.259	6.744	30	50	KKEA	
CCCCCCCCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)O)c3ccccc3c2O)cc(C(=O)OCCCCCCCC)c1	150505912	JRKOHDHFOYVDKG-UHFFFAOYSA-N	655.810	8.079	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150565062	DFWGLDMQBSRTKG-GSASKQFNSA-N	632.742	5.224	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(-c4coc5cc(O)ccc5c4=O)cc3)C(=O)[C@@]12C	828922571	HSYUHFBWDAAZKB-PNDZNIPJSA-N	579.561	5.160	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCc2ccc(C(C)C)cc2)c1	888090223	LGBZBSLOJBSNAC-ULAOIUDGSA-N	679.162	7.150	30	50	KKEA	
C=CCCC[C@@H](C(=O)NC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1)c1ccccc1OC)c1ccccc1	1875294934	YPZTUDOXCQBVAZ-FJQKOURKSA-N	686.274	7.457	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2927386	FCSHXNXBXVJKQS-CLOONOSVSA-N	500.422	5.935	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4077798	USFZCJNMTIVBHL-YHAMSUFESA-N	539.857	7.186	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccc(Sc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccccc4)cc3)cc2)=C1c1ccccc1	95549842	DCLRTKQYACTLIT-UHFFFAOYSA-N	799.007	14.047	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97969455	LCAIELLCNRGPCV-YTTGMZPUSA-N	600.712	5.282	30	50	KKEA	
O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1	100565874	UZDGEIMBCKRECJ-AWEZNQCLSA-N	566.442	7.030	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	100726582	VEUMPFFRJZWXQD-VWLOTQADSA-N	594.093	8.225	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	150570379	QMEYUKHOCBVSAQ-HLFYWILQSA-N	669.991	11.530	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)(c2ccccc2)CCO1	253504981	HHFOUNVSLCIOMO-GYLWRHGUSA-N	661.880	6.175	30	50	KKEA	biogenic
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(CC)(CC)NC(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1	1875294354	FWKICKBGSLLDHE-AREMUKBSSA-N	647.238	5.596	30	50	KKEA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1Cl	2050024782	NOGOAEFRKQGZQG-UHFFFAOYSA-N	560.057	8.273	30	50	KKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)c5[nH]c6ccccc6c5C[C@]34C)[C@H]2C1	2847386	OBFXFIRRJYJXQD-REATZMILSA-N	555.803	8.335	30	50	KKEA	biogenic
CCOC(=O)c1c(NC(C)=O)sc2c1CCC(/C=N\CCCN(CC)CC)=C2Sc1ccccc1	13152462	BQMGPIIJXGVJCJ-VEILYXNESA-N	513.729	6.136	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	25781989	OQTVPCVCRANXLT-NRFANRHFSA-N	505.334	6.075	30	50	KKEA	
C=C(C)C(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681745	RPDBRTLKDYJCCE-LURJTMIESA-N	512.209	5.231	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100562429	SGOZMXQSZXFNOA-KMRXNPHXSA-N	566.912	7.794	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100669832	JFCLPWQIYVKUMZ-WTYVLRPYSA-N	546.545	6.434	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Oc3ccccc3)cc2)c(C)c1	100671793	OUNMBFDRWVKVED-SSEXGKCCSA-N	540.660	6.272	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2OP(OCCC#N)C(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150342607	XKEDGMNGROPBIP-BWSRUULQSA-N	967.069	9.675	30	50	KKEA	
O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1	150422039	HVBRAWZPYSQANZ-POTDNYQPSA-N	621.409	5.846	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1	150422336	BVDHMYYHSNTMIR-ZORLYMSLSA-N	644.746	6.916	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150460650	LXHVFFQYHQIHKY-PSPOUMMOSA-N	707.874	8.511	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150479741	AWMGHMIZEHUAPM-TXTDGAROSA-N	647.750	6.936	30	50	KKEA	
N#C[C@@H]1[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3cc(I)ccc3N12	169683499	WMKOBBDOOLIQTJ-AQCTUAEDSA-N	527.365	5.575	30	50	KKEA	
CCCCCCCC[C@@H]1[C@@H](CCCCCC)CC[C@@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)[C@@H]1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1	238791337	GRQBQBFHMNSGNT-VSRDVJPZSA-N	861.258	14.992	30	50	KKEA	
CCCCCCCCCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCCCCCCCCC)cc3)cc2)cc1	254448977	JPBOAUWSDCRVAM-UHFFFAOYSA-N	653.008	13.787	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@@]23C)[C@]1(C)C(=O)O	255976767	HMMGKOVEOFBCAU-XOYSWJFWSA-N	512.731	6.839	30	50	KKEA	biogenic
C=C([C@H](COCc1ccc(OC)cc1)C[C@@H](O)C[C@H](C)CC/C=C(/C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	1501069160	GHDPUHRMSWCUMN-YQASNOBNSA-N	669.608	8.094	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC	867316	AKWOXFZBZVQYNZ-CPJLOUKISA-N	512.484	5.760	30	50	KKEA	
COc1ccc(-c2nc3cc(/N=C/c4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)cc1Br	2067095	RKMWBKBHDGDXEB-VFLNYLIXSA-N	542.216	8.583	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	2757457	BDSWBTNIEWMAFE-UQBPGWFLSA-N	526.427	5.009	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4048088	FDIIONJIMGJBCA-NGQVCNFZSA-N	516.682	6.102	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)c(C)c1	5357175	DRMWHLXMODOXMZ-JOCHJYFZSA-N	518.591	5.203	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16729921	PTZZGIKQEHVYOC-MUUNZHRXSA-N	533.621	6.425	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1Cl	19798638	ZWYFPSVHVOFZFS-UHFFFAOYSA-N	520.069	6.901	30	50	KKEA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1	94303198	CTRXDTYTAAKVSM-UHFFFAOYSA-O	749.909	6.055	30	50	KKEA	endogenous,in-man
O=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	95676809	BSOLVVCARHZLMT-UHFFFAOYSA-N	740.159	8.657	30	50	KKEA	in-vitro
Oc1ccc(Br)cc1/C=N/c1ccc(/C=C/c2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1	100457328	BHOWRCIMYCZFEB-SDZURZCKSA-N	576.288	8.294	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccccc1[C@@H]1C=NN(c2ccc(S(=O)(=O)O)cc2)C1=O	100854445	YJPOGYNOFMQAQV-LJAQVGFWSA-N	556.769	7.910	30	50	KKEA	
O=C(Oc1c(Br)cc(/C=N/c2ccc(/N=C/c3cc(Br)c(OC(=O)c4ccccc4)c(Br)c3)cc2)cc1Br)c1ccccc1	150346872	SUWSQPAZKOYYOC-DVIGQUAASA-N	840.160	10.676	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccc(S(C)(=O)=O)cc2)n(C)c2ccc(S(=O)(=O)O)cc12	150611119	PZRNPUNHJDKYJT-NMSHJFGGSA-N	695.970	6.712	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1ccccc1Oc1ccccc1)c1ccccc1Oc1ccccc1	169818395	RYWKMFPKPZQQCS-UHFFFAOYSA-N	705.156	14.676	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@H]4CC(=O)[C@@]3(O)C2)cc1	257350667	ZFEOVDNNRKFJRG-FDGIRXOZSA-N	572.852	7.484	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2nc(-c3ccccc3)cs2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443252	AFZTVAOKXLKNHP-BADOOMKRSA-N	763.265	6.774	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8555912	XYZMOYPUMXDAQW-LJAQVGFWSA-N	536.584	5.462	30	50	KKEA	
COc1ccc([C@@H](CNC(=O)c2ccccc2Sc2ccccc2C#N)Cc2ccccc2)cc1OC	9614300	INNFOGYTWWKYBC-RUZDIDTESA-N	508.643	6.483	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OCCCC)c(OC)c2)cc1	100677767	IGEXOAORPFQNFF-SANMLTNESA-N	608.713	6.387	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCC=C)cc2)nc1C	100680021	SSEGVPCWDHCFGX-AREMUKBSSA-N	588.682	6.321	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150479552	GIMMAIRSRUTFIJ-VEZPTTSMSA-N	684.195	7.460	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242522148	IJDRCJGYWUCJTR-IZRIOHMISA-N	828.109	8.619	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1	245263609	AZYVKUFRFDZGKF-HZNDVDBESA-N	512.432	6.287	30	50	KKEA	
C[C@H]1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1	252337685	ASXHVOZQFIUVSQ-XTWVHWKJSA-N	500.638	8.311	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)c(OC)c1OC	253405827	INGAXQMPVMUHHK-PXDDYHHSSA-N	565.578	5.744	30	50	KKEA	biogenic
C[C@]12C=C/C(=N\OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	253505581	LDEPIPTXRUTPCM-YUEXPFQVSA-N	559.707	5.142	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC(=O)[C@]3(C)[C@H]5[C@@H](C[C@H]43)C[C@]3(CC[C@@H](C)CO3)[C@@H]5C)C2)cc1	257347707	QWQFMYVCCQLNEC-VCXIKBROSA-N	582.847	7.358	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	257467090	KRTOMQDUKGRFDJ-HCEOJQSMSA-N	887.142	9.169	30	50	KKEA	endogenous,in-man
CCCCCCCCOc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1	263588181	QCSLNSASJHEIIK-NDEPHWFRSA-N	574.722	5.324	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	648554	ZSZGBSXJXRNOMH-MHZLTWQESA-N	505.611	5.450	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2scc(-c3ccccc3)c2c1=O	1895960	WTENUAZDUPDUNM-MRXNPFEDSA-N	532.716	6.100	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	20083447	BZSWGDMBZOUWOL-NDEPHWFRSA-N	514.622	5.113	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	24116157	BCFYXXORRBQKAM-HHHXNRCGSA-N	504.671	5.777	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1	59844549	IMODBXUNSJNCNZ-CRICUBBOSA-N	556.453	5.485	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100552178	KGUWVOXEWIEIMH-UGDMGKLASA-N	618.524	6.450	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OCCCC)c(OC)c2)cc1	100679846	FNYVYLMDDWVJKA-HHHXNRCGSA-N	622.740	6.778	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150463407	NAZIKHTWASDAMV-VIDUVWHZSA-N	685.868	8.056	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C/C=C2\CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]1C)C2(C)C	150663700	DIJQJENGKFFXTF-PIPDVCAYSA-N	712.924	8.524	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1	253412185	QDLWRDSZOGWSBK-KAECXJSPSA-N	638.669	6.408	30	50	KKEA	biogenic
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253533317	GUYZSCCGONIRKK-YLIZVTOSSA-N	578.750	5.523	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@H]43)C2)cc1	253609618	RNZDACWUXZHQMI-KRBDBACPSA-N	540.854	9.110	30	50	KKEA	
C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccc(Br)cc1	673149	SBGRJJUMTGNDIH-UHFFFAOYSA-N	509.429	5.690	30	50	KKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21	2577124	GVKIWPAGGHFEPH-UHFFFAOYSA-N	553.728	8.295	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	2776589	RCAPHQIPWLXLDA-CJFMBICVSA-N	510.428	5.390	30	50	KKEA	
CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccncc1	2842995	IZSSBZQNYOVVOA-UHFFFAOYSA-N	506.591	5.889	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1	9934352	LRZCVOJQSGBSRK-GJBXTBEHSA-N	524.661	7.185	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416322	HURGMZSYIWUCRO-QUGAMOGWSA-N	502.567	5.616	30	50	KKEA	
N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1	43132692	ZWFKJFUFYPOTKL-UHFFFAOYSA-N	553.473	6.376	30	50	KKEA	
Fc1ccc(-c2c3nc(c(-c4ccc(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(F)c(F)c4F)c4nc(c(-c5ccc(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F	150339576	LJNDKSBQGRXRKX-UHFFFAOYSA-N	830.632	12.993	30	50	KKEA	
O=S(=O)(c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)cc2)cc1)N1CCc2ccccc21	150341760	QXKKBFUVZARDGU-USKKBRKXSA-N	646.794	6.691	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2	150343599	PZRWFKGUFWPFID-UHFFFAOYSA-N	733.049	15.076	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)nc1C	150434365	AYVFXOCAIZPHDO-LJAQVGFWSA-N	648.778	7.190	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150457806	NQMFODSZYHMXAP-JCFDXWILSA-N	634.710	6.898	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	150640498	GRFQNIODCMYPLE-SVXDAGRPSA-N	667.585	5.588	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C	150663726	XAIFDVYDXRNKLL-LGRNNCKGSA-N	835.044	7.335	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@H]4[C@@]23C)cc1	257358058	RKOMQWFKYAVNDX-SQBUTWLLSA-N	598.850	6.047	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C	409414540	WXDLBYTWLXNNTA-TWBXYOQOSA-N	524.874	10.588	30	50	KKEA	
CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)C[C@@H](C)C=CC=C3CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	954000366	YCAZFHUABUMOIM-ZPXWOKQCSA-N	555.712	5.394	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(-c3ccccn3)no2)c2ccc(SC)cc2)C(=O)C[C@@H]1C	1772493139	OYWRAWPISMALPF-DFKIDHNISA-N	797.308	5.725	30	50	KKEA	
CCCCCCCCC/C=C/[C@@H](c1ccc(O)cc1)c1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c1O	1772820196	NVLDQJNCARJUPM-RECGWBGGSA-N	544.688	8.243	30	50	KKEA	
C=CCC[C@H](CC(C)C)C(=O)NC(CC)(CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1	1875294180	CMZYZSXQGNOEHL-RUZDIDTESA-N	602.241	6.755	30	50	KKEA	
COCO[C@@H](C)c1cc(F)c([C@H]2NC(=O)N(Cc3ccccc3)C(c3ccc(Br)cc3)=C2C(C)=O)cc1Br	2325835359	JPQMZIVMFRMZQB-XRHLQHRESA-N	646.351	7.299	30	50	KKEA	
CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191755	YCQSUDSCCJQALK-OYLFLEFRSA-N	542.023	6.088	30	50	KKEA	
CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	84758140	OBZHEBDUNPOCJG-SLWFINSCSA-N	570.767	6.828	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	100454528	VEXZJACTADLPES-WGARJPEWSA-N	524.216	6.487	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]	100969940	ZLDPVUXKOUXQER-UHFFFAOYSA-N	622.872	9.846	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)CCCCCCCCCCCCCCC	198359110	VUMJZTCVWBBKRP-PSXMRANNSA-N	721.029	11.378	30	50	KKEA	
C=CCSC1=N[C@H](c2ccc(OC)cc2)[C@@H]2C[C@H](C)C[C@@H]3[C@@H](c4ccc(OC)cc4)c4ccc(O)c(O)c4O[C@]23N1	245255473	IOTDTFACAVPCSM-LEZHSGJCSA-N	572.727	6.618	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Cc2cc(C)cc(C)c2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253488029	VSXAFEPYVMYOJE-LASYNVCASA-N	813.941	5.860	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253501797	IPNHFMOCGOTVDP-XHQFZBPTSA-N	556.784	7.505	30	50	KKEA	biogenic
COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)Nc3cnc(Oc4ccccc4C#N)cc3C)c2)c1	1875352048	RKMVXOLBHAULFD-UHFFFAOYSA-N	524.533	5.281	30	50	KKEA	
N#Cc1ccc([C@H](NS(=O)(=O)c2cc3c(cc2Br)COC3)c2ccc(Cl)cc2)cc1	2325874732	YYFLUKUQRXMFQT-QFIPXVFZSA-N	503.805	5.072	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cccc(OC)c2OC)cc1	861378	YUNIIDWXEBEALJ-ONOMSOESSA-N	531.649	5.950	30	50	KKEA	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O	2087651	AOFXLASKOAMQPN-UHFFFAOYSA-N	519.475	6.927	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	2784281	MFDPSUATWPIBIO-WXTAPIANSA-N	526.029	5.768	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2788537	GKLORYQKVICYHS-UQBPGWFLSA-N	500.422	5.935	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2925323	UURWFLLNHCITPQ-DFBJGRDBSA-N	510.974	5.190	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	2926378	ZKGCOJPBHUVJQK-WGDIFIGCSA-N	588.882	5.773	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)C2=C(CCCC2=O)N1	13161554	SDBLPFQOAJHIBN-AREMUKBSSA-N	518.411	6.019	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	13916065	VPPCSJUGQJHNMM-MHZLTWQESA-N	508.058	6.621	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2C)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857793	WOPKTOAFEOZQMS-CTUHWIOQSA-N	507.652	5.551	30	50	KKEA	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150435212	OONYXFYLFHRRNU-CZNAVJSXSA-N	654.597	7.658	30	50	KKEA	
C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1	229884126	BTGWDUSLBBLADA-ZCYQVOJMSA-N	506.356	6.164	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	252679240	JWCOSNOSGWGQBB-WOCKNQBSSA-N	520.670	5.542	30	50	KKEA	biogenic
COc1ccc(N2CCN(/C(=N\c3sc(-c4ccccc4)nc3-c3ccccc3)c3ccccc3)CC2)cc1	1775975117	DVSJIFXWAOXIBA-LLZINOMRSA-N	530.697	7.386	30	50	KKEA	
C=CC[C@@H](CC(C)C)C(=O)N1CCCC[C@@H]1CN(C)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1	1875293713	AEKXFUBHKFAWPI-ABYGYWHVSA-N	633.777	6.778	30	50	KKEA	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(F)cc3)c2c1=O	628544	OPMSKRQUPMFLBM-UHFFFAOYSA-N	525.627	5.547	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2735277	TULAKEVYRQQOFM-BTYSJIOQSA-N	524.573	5.579	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC	6459704	XXIUIUFNGUFWHP-JPZYQRIQSA-N	598.696	6.038	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9983903	DJEOUOJQARWCCR-DFBJGRDBSA-N	501.677	6.174	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	100689818	MNNOWJDFXPBZBS-CJAUYULYSA-N	572.521	5.821	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150345992	JFFSFQRVIPPCBC-VKBHKTMGSA-N	863.949	8.095	30	50	KKEA	in-vitro
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150466721	NDVKOHRAFCYAJZ-PZBBWXJNSA-N	632.738	7.450	30	50	KKEA	
CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccccc12)(C(C)C)C(C)C	170163660	FEAZNDXDTUMTIL-UHFFFAOYSA-N	538.968	11.132	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCCc5ccc6c(c5)CCO6)c3)CC(=O)O4)C2=O)cc1	218054418	BDQKSPYEJDHCGZ-UHRFABFRSA-N	560.602	6.309	30	50	KKEA	biogenic
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	1857788241	KJFUMXZZVYMQEU-CAMRNSAESA-N	857.921	8.049	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc3c(c2)OCO3)cc1OC	1111160	QFLZUQODKRTDAC-JPZYQRIQSA-N	552.627	5.741	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccc(N3CCOCC3)cc2)cc1	1132800	RNAXQDLMVGWBAM-QXNWPYRLSA-N	554.643	5.230	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	1438587	LULFRYIMJSQNHU-QYBDOPJKSA-N	521.610	5.034	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1	12456354	SURVRQKYWPWYHG-UHFFFAOYSA-N	529.106	5.815	30	50	KKEA	
C=CCN1C(=O)[C@H](Cc2ccc(C)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	26920639	YMZKYKYDGNRSLC-BNEICHJSSA-N	508.441	6.080	30	50	KKEA	
C=C1CN(Cc2ccccc2)C(=O)[C@]12CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O2	43762969	QTWDJWDXVIDLGI-TWJUONSBSA-N	515.653	6.512	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	77292992	VJLLLMIZEJJZTE-KAQXTUTFSA-N	700.055	7.387	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(Br)c2)cc1C	97969028	XMMLLUUBWCFKML-VWLOTQADSA-N	543.502	5.857	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	100569358	PQNWKMYWHWDIKJ-XWDCEDKXSA-N	629.753	7.430	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	100681478	AERUDPREFPIWPD-JOCHJYFZSA-N	582.606	5.051	30	50	KKEA	
CCCCCCCCCCCCCCCCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	100853952	UBUSKCOUZLKFFC-UHFFFAOYSA-N	502.721	8.271	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C	150424613	JDEXOQRQDWQKQU-QMMFTLRZSA-N	691.803	7.191	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(Oc2ccccc2)c1	230126524	RCQZXROIAHHHCI-JMJMSVOMSA-N	581.665	6.201	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)N(C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C	253506353	SWIPWMRPXBNGGV-SADPVSIGSA-N	643.913	6.499	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	257372769	KQGBJEZYOYEOPW-KIEPEBKDSA-N	522.686	5.057	30	50	KKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)CC3CCCC3)c1)=C2	263586152	QQMNZPIVPPKKLT-UHFFFAOYSA-N	541.442	5.417	30	50	KKEA	biogenic
C=C(C)[C@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12	2038406269	LXCNPSDULNZQOW-QVPNBJCISA-N	572.874	9.262	30	50	KKEA	
CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	2556954	FYNXDGNCEBQLGC-GTHUDTLPSA-N	546.840	9.137	30	50	KKEA	in-vitro
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	2926372	ZKGCOJPBHUVJQK-MRDQGFSESA-N	588.882	5.773	30	50	KKEA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O	17653971	FDSDTBUPSURDBL-DKLMTRRASA-N	564.854	10.964	30	50	KKEA	endogenous,world
CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100550264	YMUOTQDQFMUMNW-NLGDKJDOSA-N	553.655	6.078	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(C)=O)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150352404	YFUQEQDYBKCNTE-CMFYRTQUSA-N	785.879	7.485	30	50	KKEA	
C[C@@H]1[C@@H](N2C(=O)[C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@H]1C	252383390	VCISHJJEVWFBJA-HZEBIZPDSA-N	544.536	6.046	30	50	KKEA	
CCCCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	253504383	BNRZTAGSLUXWEY-NVRPYQQASA-N	613.093	13.646	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3N=Nc3ccc(O)cc3Cl)c2)C1=O	254764566	MBZDNWOFYBFREC-IMSFFZSHSA-N	893.184	14.115	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccc(C(C)C)cc1)N(C)CC4	263584767	AJBXBVVXBXPYIB-UHFFFAOYSA-N	525.645	6.863	30	50	KKEA	biogenic
COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3ccc4c(c31)O/C(=C\c1cccnc1)C4=O)c(=O)n2CC(C)C	263584860	BPYJYHXKGILTJK-VTLZRYSDSA-N	522.557	5.118	30	50	KKEA	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](NC(=O)CC(C)(C)CC=C)C2CCCCC2)c1	1875294753	VWHBLOXSIIDHON-GDLZYMKVSA-N	600.225	6.509	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Br)sc2c1CCCC2	707201	HAETZYHCPLXLQS-UHFFFAOYSA-N	536.333	5.835	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2736020	UORDWBOZCASORH-NJHZRGNWSA-N	522.645	5.736	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccsc2)cc1	59736120	OXODWFAYXKHAFD-NGOKVRLYSA-N	530.646	5.774	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(OC)c(Br)c2)cc1	100578650	WKPDYGDGBFXPSA-LGGPFLRQSA-N	580.519	6.704	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OCCC)c(OCC)c2)cc1	100679971	DHNKAEZRYGWPMW-HHHXNRCGSA-N	622.740	6.778	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Br)cc2)cc1	100741771	KVXSHEJGQVUVGT-UHFFFAOYSA-N	534.494	7.001	30	50	KKEA	
FC(F)(F)c1cc(NC(=S)N[C@@H]2CCCC[C@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	150358394	VALSAKIMMYEMHC-QZTJIDSGSA-N	656.562	8.346	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc([N+](=O)[O-])cc1	150386766	ROSSMFKVPBBPOJ-LBLSPRKJSA-N	719.905	10.750	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1	150435510	DAGLJGLTWUUADW-JOZOHXTNSA-N	726.276	8.411	30	50	KKEA	
CCCCCCCCCCCC[Si]1(C[Si](C)(Cc2ccccc2)Cc2ccccc2)c2ccccc2-c2ccccc21	169818488	NXTSDSKAMVEMON-UHFFFAOYSA-N	589.028	10.333	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1	217596707	LAPCPOIGNFZSLB-UTDXIZSJSA-N	526.629	7.492	30	50	KKEA	biogenic
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1cccc(Br)c1	245228991	KSKQJEYBQNXDSJ-MNOOPVFESA-N	773.521	9.859	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1COc1ccc(F)cc1	245238720	ACZOJDSSONXVNU-VJFGIAPISA-N	526.652	7.450	30	50	KKEA	
C=CCSC1=N[C@H](c2ccc(OC)cc2)[C@@H]2C[C@H](C)C[C@@H]3[C@H](c4ccc(OC)cc4)c4ccc(O)c(O)c4O[C@]23N1	245255471	IOTDTFACAVPCSM-FAFQIJOGSA-N	572.727	6.618	30	50	KKEA	
CSc1ccc([C@@H](CNC(=NCCSc2ccc(Cl)cc2)N2CCO[C@H](c3noc(-c4ccccc4)n3)C2)N2CCc3sccc3C2)cc1	2325835206	GZHKBGZVIDBOJG-SAIUNTKASA-N	731.413	8.084	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	857628	HGGLKSMWCUHTPK-SANMLTNESA-N	505.958	6.671	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1	1022908	LDBZZANVYFOJNJ-HXUWFJFHSA-N	501.446	5.491	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1	1427575	HGSDHTVTJUAUPR-MQNRADLISA-N	527.448	7.194	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC	1461014	KFLLPDDIWRSKPL-UDNBHOFDSA-N	568.670	6.030	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(O)cc2)cc1	2185593	GGNOHMQMFGIIEC-WVXBCFDCSA-N	525.601	5.385	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2Cl)cc1	2758135	OPEUNFFSXZAQKP-WVXBCFDCSA-N	528.048	6.496	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccccc3)CC2=O)N1	4636345	VSBOCUSBQMPYBY-PPHZAIPVSA-N	520.526	6.845	30	50	KKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	5928456	IPAYMHJCVHENJW-DCFHFQCYSA-N	529.731	6.818	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(Cl)cc1Cl)N(C(=O)C1CC1)c1ccccc1N2	8846338	UOUMMBULCORECE-GDJIYFAZSA-N	503.429	7.304	30	50	KKEA	
COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	9635919	UCZITECQZOFINN-NRUKRWIHSA-N	516.597	6.611	30	50	KKEA	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N	20353194	YMPWHEDXEBSYMD-VFLNYLIXSA-N	515.586	5.902	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	49918093	GGQPJZBVFPWEKT-UTONBFNKSA-N	558.634	6.696	30	50	KKEA	
CCOc1ccccc1-c1nnc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1	59626867	OWDLPSRNKGTWDB-UHFFFAOYSA-N	522.586	6.665	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	97969025	UVBCXWLRVBVVKU-LJAQVGFWSA-N	544.623	5.014	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccccc2F)nc1C	100680319	VKUNHJRFUUZICL-HSZRJFAPSA-N	550.608	5.895	30	50	KKEA	
CCOC(=O)[C@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OCC	142732756	XTNHWAXQKTXPEU-JVKPEARNSA-N	578.521	7.246	30	50	KKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([C@H](C3=C(O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)cc2)C(=O)C1	150339558	PFHKMSDXCFSBJS-MEKGRNQZSA-N	658.832	7.405	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCCOP(OCCCCCCCC/C=C/CCCCCCCC)OCCCCCCCC/C=C/CCCCCCCC	150346733	QULKPMBZSVVAJM-WUOFIQDXSA-N	833.405	20.376	30	50	KKEA	in-vitro
CC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)cc(Br)c4O)cc3s2)cc1	150356188	ICGLCNFMBTVTTB-LUOAPIJWSA-N	619.360	7.211	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150445402	JXVYXVFWMZFTCT-GSYBUTJLSA-N	657.814	7.276	30	50	KKEA	
N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(c4ccc(Cl)cc4)C(=O)[C@@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1	169617860	FJRUVCULFZOVDI-WXHPKRHJSA-N	651.549	8.054	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(C)=O)OC(=O)CCCCCCCCCCCCCCC	197812375	NBCGSTRHZJUYOU-DIPNUNPCSA-N	734.009	10.674	30	50	KKEA	
CCCCCCCCCC[C@H](CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(C[C@@H](CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1	203797058	LTFXMPXYDRPSSF-ZYBCLOSLSA-N	861.444	17.412	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2nc3ccc(F)cc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443281	CYTGGJPSMSSKNR-CLNWKDLHSA-N	738.165	5.666	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	867322	LLSZIEVIUOSCSF-BNHRFMORSA-N	509.650	6.462	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191789	OYCIWYKVZVMBSR-LFPIHBKWSA-N	523.577	5.053	30	50	KKEA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21	6142301	CLZVNQOVXJMEBJ-SFZFIBNASA-N	511.727	5.937	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC	8437627	ZKRPGPZHULJLKJ-JHRQRACZSA-N	509.860	8.783	30	50	KKEA	endogenous,in-man
O=C1Nc2ccc(Br)cc2/C1=N/Nc1cc(-c2ccccc2)c2cc(Br)ccc2n1	8453997	VPPXLKLWSIMDAT-UHFFFAOYSA-N	522.200	6.195	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1C	9122121	RHEPLZKMZNMZKV-HHHXNRCGSA-N	508.659	5.493	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(OC)c2)nc1C	16730403	BLQRDTNGJOYDJA-OAQYLSRUSA-N	522.554	5.033	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037395	FPXVCADOXPZNIF-FOVJLYNBSA-N	523.651	5.251	30	50	KKEA	
Fc1ccc(Nc2nc(N/N=C/c3ccc(-c4cccc(Cl)c4Cl)o3)nc(N3CCCCC3)n2)cc1	100463664	ZINQLDZGOCTMCB-WKULSOCRSA-N	526.403	6.757	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S	100872218	BKSGGNVWNYNXFO-FLWNBWAVSA-N	591.843	7.781	30	50	KKEA	
C=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@@H]1[C@H](C)C(=O)[C@H](OCOC)[C@H]2CC/C(=C\[C@H]1Sc1ccccc1)C2(C)C	169834596	BHSGNLJXBTUGGK-GGTYSXSDSA-N	739.060	8.711	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(OC(C)C)cc2)=C(O)C1=O)c1ccc(OC(C)C)cc1	218045985	IVRGCYVTBVNKGS-ZEQRLZLVSA-N	580.630	5.031	30	50	KKEA	biogenic
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccccc2OCCc2ccccc2)CC(=O)O3)C1=O	218066185	AOIUNZWPJDQQNF-BSBOAJKNSA-N	578.617	6.391	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253505383	JZUNILPNXFWFNX-PEURDPDOSA-N	624.928	8.900	30	50	KKEA	biogenic
CC(=O)O[C@H](C[C@H](C)C1=C2C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@@]2(C)CC1)[C@H]1OC1(C)C	257494075	NLOAQXKIIGTTRE-NOGPBCJDSA-N	514.747	6.411	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCC)CCCCCCCCC(=O)O	575598520	KARVIOOFYPUCOA-UMSFTDKQSA-N	566.952	12.116	30	50	KKEA	in-vitro
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N[C@H](CNC(=O)[C@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)c1	1776004138	GYXJAQFURQFIBI-PRDAIKMNSA-N	715.357	6.966	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@H](NC(=O)[C@@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)C2)c1	1875294269	PRFQMJLMCZHNNA-RBBQXQBVSA-N	691.678	5.909	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1461023	GDJWKCSYGLFLRU-QNLPTKCRSA-N	552.671	6.275	30	50	KKEA	
COc1ccc(C2=C(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3ccccc3)c3ccccc3O2)cc1OC	8399991	YYZQSBFOAUZEAX-DYMUHGJBSA-N	552.543	6.554	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9982752	ZKPAKYQCHFQRQW-NIYFSFCBSA-N	518.679	6.918	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	97969106	VTRUJDYLMVBSNK-LJAQVGFWSA-N	544.648	5.121	30	50	KKEA	
CCCCCCCCCCCOc1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1	102112858	RGVATEQXKGDQLJ-UHFFFAOYSA-N	604.616	8.798	30	50	KKEA	
CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC	102191134	IOLZSQRFJBMYSU-BJKOFHAPSA-N	554.658	5.210	30	50	KKEA	
Nc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)c([N+](=O)[O-])c4)c(F)c3F)c(F)c2F)cc1[N+](=O)[O-]	104213321	JYRCYWXQCOSCRJ-UHFFFAOYSA-N	602.350	7.032	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12	138298387	IIQBCCXHYIEQTC-WAJMBDEPSA-N	564.599	7.197	30	50	KKEA	
O=C(N1CCN(C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)CC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	150391139	GPRBBZUZAZTBCN-HTQZYQBOSA-N	710.206	5.727	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150463180	IJVXLJJBEOTLQE-DNNDWWBDSA-N	645.778	7.344	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c(Br)c3N2)cc1	169683095	AMGXNZICLXJZKW-JLBUNGTFSA-N	594.457	6.625	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)OC2=C(C(=O)C[C@H](c4ccc(OC)cc4)C2)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	245257280	YMVARBPKLQVWDO-YXXBLTNHSA-N	596.676	6.645	30	50	KKEA	
CC(=O)O[C@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@H]1/C(C)=C/CC/C(C)=C/[C@]3(C)C=C(C)[C@H](C)C[C@]34OC(=O)C(=C4O)C(=O)[C@]12C	575631091	UZJGZPDDMTVQTD-WIOHFGRDSA-N	576.774	7.518	30	50	KKEA	in-vitro
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OCc2cccnc2)c1	888089721	AYWOZHPXQWKABF-SQNFJHRZSA-N	608.043	5.413	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N2C[C@@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671828	QWYIYHZYGZBVHN-RCVAJEHRSA-N	893.040	5.313	30	50	KKEA	
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Nc4ccc(C)cc4)ccc2-3)cc1	1216365	LOYXTSRKPJUCKY-UHFFFAOYSA-N	533.631	5.112	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063160	VZHCJJZCHCABDJ-AFMDSPMNSA-N	510.461	7.231	30	50	KKEA	
C=CCOc1ccc(Br)cc1[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccccc1OCC	2745594	FWSPOLMEHJYCCL-DEOSSOPVSA-N	522.399	5.324	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2776320	IBLCDNBCYHVWPB-WXTAPIANSA-N	509.986	5.010	30	50	KKEA	
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	32839170	VMPHSYLJUKZBJJ-UHFFFAOYSA-N	639.015	11.747	30	50	KKEA	endogenous,in-man
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@H](c3ccc(C)cc3)CC2=O)N1	59626401	BGSMAGNMSBVXCM-HUOGWEQVSA-N	560.046	5.839	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NNCc1ccccc1)C(=O)C(O)=C3C(C)C)/C(=C/NNCc1ccccc1)C(=O)C(O)=C2C(C)C	150345920	KLMNRCMSWIASNP-RYJWMXFHSA-N	726.874	7.668	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC(C)C)c(OC)c2)=C(O)C1=O)c1ccc(OC(C)C)c(OC)c1	217968029	ILMZEIMERQQJLQ-SZPZYZBQSA-N	640.682	5.048	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2nc(-c3ccccn3)no2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442583	BITFGJIWFRKUNN-DYRJUWDLSA-N	749.173	5.096	30	50	KKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccc(Cl)cc1)N(C(=O)C(F)(F)F)c1ccccc1N2	681831	BRHZQUUPHVDNJY-SSOJOUAXSA-N	541.913	6.711	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	718144	CUZCICFXLCZOFG-PKHCJMHPSA-N	542.632	6.032	30	50	KKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	1214059	LYSDSVPXIPAAPA-QZXCRCNTSA-N	533.378	5.886	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	2108567	QISIUGIBVMXUSU-JOCHJYFZSA-N	576.871	5.790	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2927324	PTDOERBWJJUYBW-LYZGTLIUSA-N	537.678	5.370	30	50	KKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(OCC)c2)SC1=S	2958460	LVHRLPRISDDLJT-CPNJWEJPSA-N	554.509	5.311	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	3936686	YJEJKUQEXFSVCJ-WRFMNRASSA-N	584.838	8.141	30	50	KKEA	biogenic,investigational
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1	9379782	OFNQBGQEEQSIMU-MUUNZHRXSA-N	525.004	6.401	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(O)c1COC(=O)CCCCCCCCCCCCCCC	100046012	RCYWWJBNPIWJMJ-UHFFFAOYSA-N	646.010	12.145	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCCCC)cc2)nc1C	100680391	HJOCTBZTLYXUMC-MHZLTWQESA-N	604.725	6.935	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	100726532	FLAJYJSLIULAJK-XMMPIXPASA-N	551.068	8.575	30	50	KKEA	
COc1ccc(/C=N/N=C2/SC(=N\c3ccc(OC)cc3)/C(=N\c3ccc(OC)cc3)N2c2ccccc2)cc1	136797921	HFKJVTBKDVFKCJ-OCNPAKAKSA-N	549.656	7.116	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150340028	JFISYPWOVQNHLS-HMOYFKASSA-N	859.415	17.541	30	50	KKEA	endogenous,in-man
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cccc(N5C(=O)[C@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)c4)c(F)c3F)c(F)c2F)c1	150347638	VGWCBSMAYYBEGP-PLBXOQJTSA-N	804.646	8.674	30	50	KKEA	
Cc1nc(NC(=S)NC(=O)CCCCCCCCC(=O)NC(=S)Nc2nc(C)c(C(=O)/C=C/c3ccco3)s2)sc1C(=O)/C=C/c1ccco1	150584510	ZSARJKYQMPBYBX-YTEMWHBBSA-N	752.966	7.642	30	50	KKEA	
Cc1ccc(CCn2c3c(c4ccccc42)C[N@+](C)(CC(=O)c2ccc(Br)cc2)CC3)cn1	252441204	KHCHFGOIHAGRSC-JGCGQSQUSA-N	503.464	5.736	30	50	KKEA	biogenic
COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)N(C)C[C@H]2C)cc1	253533332	HYHFNIUSIBDVRR-ACWDHZPRSA-N	619.891	6.496	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCCCCc2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442847	LLOHHBQGPGMQGO-JYDZZBGJSA-N	762.256	6.697	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1	1111162	QXNFUQRIHFCZPE-XBBWARJSSA-N	530.646	5.774	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	2757708	WCRWOJLDINGUOC-CPJSRVTESA-N	526.496	6.107	30	50	KKEA	
CCOC(=O)Cc1cc(=O)nc(/N=C(/NC(=O)c2ccc(-c3ccccc3)cc2)Nc2cccc(Cl)c2C)[nH]1	2853266	WHNWBASJEYHRQY-UHFFFAOYSA-N	544.011	5.034	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	9554019	MTNBBLALQPBGQW-SKCUWOTOSA-N	507.074	6.499	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(C)o2)cc1	9598337	OXEVCTJTKMBJSG-WRGVRERRSA-N	528.605	5.614	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(O)cc2)cc1OC	18155411	DCQWCDCJHQZLPW-YKGWIAGDSA-N	524.617	5.718	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	100560238	ALIALAMSHHENJN-AAQAIUOTSA-N	556.102	7.622	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	100690513	YTKPKXCUPUVGMV-HFJWLAOPSA-N	570.505	5.836	30	50	KKEA	
CCCCCCCCCCCCNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H](c2ccc(OC)c(OC)c2)[C@@H]1CO	101358612	PKBAHLATVMBYGR-HRBORTPRSA-N	569.783	6.671	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC	140136657	LANMFMOMCREFAD-GDLZYMKVSA-N	512.816	8.836	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C	150424252	UINYYWOMOFCRBU-VIDUVWHZSA-N	685.868	7.912	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccc(OC)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349683	QHAWWXDLICZWMB-XKPRVTGYSA-N	542.848	9.935	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	867321	LLSZIEVIUOSCSF-GPNASLBKSA-N	509.650	6.462	30	50	KKEA	
C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC	2850103	RSZQCWWKXRYLTP-APSNUPSMSA-N	507.724	5.319	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccc(F)cc2)cc1OC	17951913	GFXKHJZEWASCCL-GEFUHLBYSA-N	544.579	5.608	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2C)cc1OC	18154764	FZNJMVBEJCGEFK-IPBJYNAHSA-N	522.645	6.321	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)c(C)c1	24115951	QNNDGHMSXOXADG-XMMPIXPASA-N	527.459	5.242	30	50	KKEA	
O=C(/C=C/c1cc2c(cc1Br)OCCO2)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O	100499423	ZYCSZFCPZKLNSK-RMKNXTFCSA-N	522.782	6.278	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)=NNC(N)=S	100971045	SWFPYNMTQRQOBB-UHFFFAOYSA-N	580.068	12.699	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2coc3ccc(C)cc3c2=O)cc1OC	101156814	BQVYVLQDZBLVLO-PVAZPRTOSA-N	590.676	6.427	30	50	KKEA	
NS(=O)(=O)c1ccc(CCn2cc(/C=N/OCc3ccc(Cl)cc3Cl)c(O)c(Cc3c(F)cccc3Cl)c2=O)cc1	150346901	YSHSJEHVEXJTPD-HBHSWBPBSA-N	638.932	5.685	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1OC	150484822	LTOIQNNAAFFXAL-UGDMGKLASA-N	648.550	6.328	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	150657287	KGLAHZTWGPHKFF-WGAXVKMDSA-N	857.399	17.317	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)N[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](CCCCCCCCCCCCCC)OC(C)=O	250829995	QHCVTRLLENFCDN-NQQMXWGJSA-N	852.292	13.133	30	50	KKEA	biogenic
CSCC[C@@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)c1nc(-c2ccccc2Cl)no1	409415569	QASSZKKHWJVCAM-IKIFGXKNSA-N	610.088	5.356	30	50	KKEA	biogenic
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC[C@H](NC(=O)C2(CC=C)CCCCC2)C2CCC2)ccc1Cl	1875294294	QOPWXQYCUAXHAR-NDEPHWFRSA-N	616.199	6.402	30	50	KKEA	
CCC(CC)(CNC(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1)c1ccc(Cl)c(Cl)c1	2325898979	HMWQWHWFQJCGOJ-NDEPHWFRSA-N	623.581	5.286	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	1461024	GDJWKCSYGLFLRU-NRUKRWIHSA-N	552.671	6.275	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	2105976	ZMMBVPJGNLIJHD-SANMLTNESA-N	510.030	6.095	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	2757871	AQIAITQBRRILQJ-CCLHPLFOSA-N	586.548	6.124	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	4065057	OKXGTSMGTRALDT-XDCSYDRFSA-N	532.640	7.262	30	50	KKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444112	HWUCENKIUWAWJC-XDCSYDRFSA-N	544.651	7.308	30	50	KKEA	
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2CC(C)C)cc1	8867297	FOBLHNRSESQCLT-GFNNVWICSA-N	511.978	5.479	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(Cn3cnc4ccccc43)c(C)s2)C2=C(CCCC2=O)N1	12372419	AAPPSJBFSJRODP-LJAQVGFWSA-N	508.647	6.061	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	100561627	CCNDDAISOUEHNT-DICHSLLOSA-N	537.656	6.459	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)OC(C)(C)C	150338905	GSRMFGLPZIIYJT-UVJRJONQSA-N	966.593	17.445	30	50	KKEA	
COc1cc(Br)cc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cc(Br)cc(OC)c4O)c3)ccc2O)c1O	150351353	FEDKSFAIFIJRDH-KBVBXEEASA-N	656.327	7.143	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445323	DBTSEWGIPDXBLH-VEZPTTSMSA-N	668.724	6.170	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150469469	UZYONSMJFVBLET-QMMFTLRZSA-N	708.258	7.849	30	50	KKEA	
C=C([C@H]1C(=O)OC[C@H]1C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831799	RXYQLQPRULXDNC-HFVJMATFSA-N	545.425	6.291	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253499145	SDHVZZNSELMHOH-VHFMMWOQSA-N	575.750	5.455	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255245244	NIKLINODNHPPMX-CRVCRRIZSA-N	588.873	9.700	30	50	KKEA	biogenic
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccccc1	2966715	NCGSFWREYYCCRL-UHFFFAOYSA-N	565.504	7.437	30	50	KKEA	
COc1ccc(Br)cc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4048134	GJVIAGAUPRGYFR-AKJBCIBTSA-N	509.831	7.091	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1	20065763	AAXBXHZDSPFUNY-NDEPHWFRSA-N	520.714	6.247	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	100674178	RCQZXROIAHHHCI-LXLYTFERSA-N	581.665	6.201	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Sc3ccccc3C(=O)O)c(C(=O)O)c2)cc1	150391467	VOLPSJDJWOOBOA-UHFFFAOYSA-N	703.942	11.086	30	50	KKEA	
O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1c(O)ccc2ccccc12	169483515	OVDOJFWIHQPXLE-VTNSRFBWSA-N	500.510	5.844	30	50	KKEA	
O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1	206882113	KAIYFJUWIBTYPK-UHFFFAOYSA-N	751.684	6.887	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	253498957	BFHMKTVRGVIFNE-PQPRAEIASA-N	701.986	6.572	30	50	KKEA	biogenic
CCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	253502275	BVMVRPVYRJQROP-BOHWUOFZSA-N	556.872	9.095	30	50	KKEA	
CCc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C#N)N2CCCC2)cc1	1857799948	PQFPREFNQGHTKG-LJAQVGFWSA-N	527.068	7.257	30	50	KKEA	
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2)cc1	1245170	SBCDDAWGPSWJFK-JPZYQRIQSA-N	509.606	5.518	30	50	KKEA	
COc1ccc(C(=O)/C=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@H]2c2ccccc2C)cc1OC	2062379	FPAASFJJJJZWAD-UXDAJDTFSA-N	548.635	7.404	30	50	KKEA	biogenic
CCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444111	HWUCENKIUWAWJC-WNSROMTISA-N	544.651	7.308	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150475834	LAOGLNRQSDBICE-YSJQHINGSA-N	740.731	9.055	30	50	KKEA	
C[C@]12C=CC(=NOCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	253533465	LDEPIPTXRUTPCM-LSYZOWIDSA-N	559.707	5.142	30	50	KKEA	biogenic
COc1cc(C(=O)Nc2cccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)c2)cc2c1OCCCO2	263586263	RVXBYJUXDRZPDQ-UHFFFAOYSA-N	637.483	5.320	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCCCCCCC(=O)O	575419535	DPFVDUJFYPYAOO-SSEXGKCCSA-N	510.844	10.555	30	50	KKEA	in-vitro
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772493135	OHKMMRFDDARHMY-IZIPMDTESA-N	526.718	5.534	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cccc(F)c2)cc1	1460763	RTWSSBPXJZQQMD-URAOTHONSA-N	542.607	5.852	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2757491	YRQUUYHOXSNCGC-BVZFJXPGSA-N	500.422	5.935	30	50	KKEA	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OCC	2920778	FONBWESDXRGETH-RIYZIHGNSA-N	556.265	5.551	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1	4231412	GNTZJKIZKPNLGW-AFUMVMLFSA-N	514.401	5.006	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9983322	ZVHIJYWMACXCML-NIYFSFCBSA-N	518.679	6.918	30	50	KKEA	
O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N(C1CCCCC1)C1CCCCC1	97953851	UWUXBMYHRKTAGM-UHFFFAOYSA-N	616.678	8.516	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Br	100564374	FNBWEXNJYGFLEB-AVRWGWEMSA-N	560.941	6.760	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1	108968086	XKFGZSAKZAPLGI-UHFFFAOYSA-N	613.795	10.169	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445783	JETAQCNSEVDWLS-DNNDWWBDSA-N	662.233	7.858	30	50	KKEA	
CCOc1cc(/C=C2\CC/C(=C\c3cc(I)c(OCC)c(OCC)c3)C2=O)cc(I)c1OCC	150509248	DYQAHUZIWFCDQX-AYKLPDECSA-N	688.340	7.321	30	50	KKEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCCCCCCCCCCCCCCCCC)[C@H]3C[C@@H]12	248234521	BOEKFXVBTLFYPT-HVXHYHBXSA-N	501.840	9.152	30	50	KKEA	biogenic
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	271774917	GGDNKEQZFSTIMJ-OAYFPBEQSA-N	857.949	9.053	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C(N2C[C@@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671835	WMHNWRMEPGNRAU-SPWZTAEVSA-N	919.078	5.847	30	50	KKEA	biogenic
C=CCOC[C@]1(C(=O)NC2(CNC(=O)c3cccc(S(=O)(=O)N(CC=C)c4cccc(C(F)(F)F)c4)c3)CC2)CCCN(C(=O)OC(C)(C)C)C1	1875294796	XMYJZAYSDRZAIW-UMSFTDKQSA-N	734.838	5.685	30	50	KKEA	
N#Cc1c(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)sc2c1CCCC2	2076749	QNTCQMBXSRRGIZ-CFDLBASYSA-N	594.328	5.908	30	50	KKEA	
CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191752	YCQSUDSCCJQALK-OWJWWREXSA-N	542.023	6.088	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2758146	VQAMBHNCYNEJJJ-CMVGPNDKSA-N	583.750	6.932	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(Br)cc2)cc1	2758157	KMWPQXBPAOYOPE-RBTNQOKQSA-N	550.493	6.695	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2cccc(Cl)c2)cc1	18045470	UKWMYKCAUUUUCA-QHCPKHFHSA-N	596.042	5.629	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	100559861	RWVLEFFZKFVDDP-KCWXNJEJSA-N	536.068	6.595	30	50	KKEA	
CCCCCCCN(C)C(=O)[C@@H](C)C(=O)NCCCCCCCCNC(=O)[C@@H](C)C(=O)N(C)CCCCCCC	100654023	UTFJQHTUZRJEKD-HNRBIFIRSA-N	566.872	5.689	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2ccc(Br)s2)s1	101787376	VOBUCWYYRVENGT-UHFFFAOYSA-N	563.198	8.434	30	50	KKEA	
CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(I)ccc2-c2ccc(I)cc21	150363143	JSGWQGOESBTDEU-UHFFFAOYSA-N	754.663	13.784	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)cc1	150398520	DUKADOPRWIQVPZ-GCFMLEDASA-N	724.041	9.441	30	50	KKEA	biogenic
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150445212	FFRKMZWTZWKYLW-HEWWQJFPSA-N	629.485	5.055	30	50	KKEA	
O=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc23)O1	169809487	JUOIJQDZNFIXIF-UHFFFAOYSA-N	903.556	13.388	30	50	KKEA	in-vitro
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cccc(N5C(=O)[C@@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)c4)c(F)c3F)c(F)c2F)c1	239425801	VGWCBSMAYYBEGP-BJUYOFJASA-N	804.646	8.674	30	50	KKEA	
C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccs2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12	253372036	DERASBYEAUQLJN-FUABUCQOSA-N	558.659	6.295	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)N1CCCCC[C@H](NC(=O)C2(COCC=C)CCN(C(=O)OC(C)(C)C)CC2)C1	1776003854	BHCFQEAUUHPLDJ-SVBPBHIXSA-N	561.808	5.722	30	50	KKEA	
CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2	1461041	IYIWESNIDAWOCX-UDNBHOFDSA-N	552.671	6.411	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	2776312	FKTHINREAMZRNK-DCFHFQCYSA-N	502.567	5.451	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2925205	LFXSNJLWQWCDRC-CPJLOUKISA-N	524.957	5.292	30	50	KKEA	
Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c4)c3N2)cc1	8454743	HVTDCGLLCOKPJA-WOJBJXKFSA-N	610.477	7.027	30	50	KKEA	
O=C1/C(=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc2N1Cc1ccccc1	101126682	JBDNPWAXWMQKAD-HMZBKAONSA-N	550.416	5.511	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC	150552297	KYWHSWHGHPZPIC-OCXGAJDGSA-N	861.431	17.765	30	50	KKEA	
CC1(C)OB(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C	219134214	NVEUKQLOGUAPEG-UHFFFAOYSA-N	570.347	6.648	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254795544	RMBWSMLHEVFJTJ-AEUBRLOOSA-N	848.987	5.300	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525095	YNHQSVAFFONAPB-KOXUJYTJSA-N	548.896	10.444	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Br)OCO3)cc1	630898	NUVKTOXRCOATKA-OQRWROFFSA-N	519.395	6.166	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OCc1ccccc1	781361	WERTVQKMNOZOJA-GTYOFVGBSA-N	539.628	5.817	30	50	KKEA	
Clc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccccc5Br)nc4c3)o2)c(Cl)c1	2069979	GUQANARXFASPJN-XODNFHPESA-N	512.190	8.575	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2775860	HVHJXJOPCWBFIH-FNZWTVRRSA-N	522.623	5.261	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	2776586	RCAPHQIPWLXLDA-CPJSRVTESA-N	510.428	5.390	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2925814	UIOLVNZBZQWHQL-WXTAPIANSA-N	530.448	5.943	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	8781239	OLFSKASIILWHJR-AREMUKBSSA-N	506.440	7.319	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	59706427	FSVQCVWFXBYEQK-PPHZAIPVSA-N	600.506	5.503	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100679532	MHCVFDXCDPVPMU-XMMPIXPASA-N	562.644	5.683	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	100837086	XTSPSURYFWTHBR-RRAHZORUSA-N	547.790	8.136	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	150451026	ZCRUSCGXIHJYEY-AHPONGEQSA-N	646.721	7.544	30	50	KKEA	
CCCCOc1ccc(/C=C/C2=CC(OB(F)F)=C(C(C)=O)[C@H](c3ccc(OCCCC)cc3)C2)cc1	195797978	QPWVDTWPGACHDT-JTEDLNRPSA-N	508.414	7.955	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC	201873836	ULSDQCPIMGVPAF-WBCKFURZSA-N	850.169	12.471	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	245229212	QKCSXRVQBKKBGD-FNKBUZRESA-N	756.318	9.249	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCC)CCCCCCCCC(=O)O	575598577	WYKCNLTXWMQKGB-GUQLITGGSA-N	564.936	11.892	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1	616570764	CJQGLLUJIVNREL-HKBQPEDESA-N	581.867	8.709	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	1501017207	YYWBZBZOTINVNZ-HBGCUVHESA-O	991.406	14.052	30	50	KKEA	
C[C@@H](/N=c1/scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	1875320051	DWOGCJRWWIBEFO-LGBQUOJDSA-N	616.889	8.423	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)nc2scc(-c3ccccc3)c2c1=O	2087635	WQWRSMNMIPKWSJ-UHFFFAOYSA-N	587.770	8.361	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(C#N)c1-c1ccc(Cl)cc1Cl	2108173	WRCYZNDCOPGWSO-UHFFFAOYSA-N	570.545	9.568	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(Cl)cc2Cl)cc1	2757433	UEAVJGVLWKYQJG-MYUZEXMDSA-N	526.460	6.849	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br	2776166	FWODIQDIUTXXKV-DCFHFQCYSA-N	536.466	6.305	30	50	KKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4065530	IZHBWZBKHCKFGO-SGANQWHYSA-N	525.830	6.796	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2ccc(F)cc2)cc1	8444546	LHVCUCBFYKJEEH-GTYOFVGBSA-N	508.637	7.434	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	12416285	MCZIIRXCDILBES-QLXKLKPCSA-N	521.038	6.116	30	50	KKEA	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	59603125	AYGDEJIICPGZED-VWLOTQADSA-N	587.577	5.339	30	50	KKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950703	HZHMWMZVWNXOTM-OAHLLOKOSA-N	550.721	5.751	30	50	KKEA	
CCCC(CCC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(CCC)CCC	150344528	RADXRBLSQCPTFG-UHFFFAOYSA-N	714.522	9.588	30	50	KKEA	in-vitro
O=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COP(=O)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	150431611	DTNHOADYEUCCPV-UHFFFAOYSA-N	726.446	10.093	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	150447008	NKFKFDCYWHCXMT-RUZDIDTESA-N	638.123	6.618	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	150447145	DXCCCYBYGDXQKC-JOCHJYFZSA-N	660.911	6.083	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1	150596850	XNMBKMGERKILAH-UHFFFAOYSA-N	722.970	10.000	30	50	KKEA	
C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226073818	FISZGMLXLXEGJB-APYJYERMSA-N	530.716	7.987	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	253529387	YWLYGSSMGSIXLN-CVYCQIIJSA-N	670.851	5.120	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	299738155	CHGWBSMCVUKQPW-UHFFFAOYSA-N	557.751	6.989	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCCCCCCCC)CCCCCCCC(=O)O	299817253	PGKKGBQMNNEIHV-RRLUBFECSA-N	564.936	11.892	30	50	KKEA	in-vitro
C=C1OC(=O)/C(=C(\O)[C@H](C)[C@H]2[C@@H](/C=C(\CO)[C@@H]3O[C@H](/C=C/C[C@@H]4CC[C@H]([C@H](C)OC)O4)CC[C@@H]3C)CCC[C@H]2C)C1=O	2332918154	VWTZTAGDUMCULM-KMLQHGKNSA-N	586.766	5.758	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	651853	NZCWIURWNILULK-KPURRNSFSA-N	514.021	6.454	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	9010198	BDIROGJSONMMGD-HFJWLAOPSA-N	526.029	5.766	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	9177033	DAEWUFPAPPTWTM-RUZDIDTESA-N	533.496	6.401	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557437	WZXFVRSYNRSROX-KPURRNSFSA-N	530.020	6.029	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	100558939	NTROTUSUXZALSM-BCHFMIIMSA-N	540.454	5.781	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(OCc3ccccc3)cc2)cc1	100575952	MFNKFIPQRKPHSU-NDOVKIIASA-N	563.694	7.122	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OCCC)c(OCC)c2)cc1	100679975	DHNKAEZRYGWPMW-MHZLTWQESA-N	622.740	6.778	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C	100680827	LHAVDILIRFJDLH-PMERELPUSA-N	554.643	5.263	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S	100870913	AIWNFYLUNLEODK-IZHYLOQSSA-N	521.708	5.831	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)/C2=N/Nc2c(C)n[nH]c2C)cc1	150388645	LJAGFCIBHIPENL-XJKKGHOQSA-N	870.090	10.215	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1	217596801	LAPCPOIGNFZSLB-RGUQBTLKSA-N	526.629	7.492	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1[C@@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)[C@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)CC[C@H]1CCCCCC	238791340	GRQBQBFHMNSGNT-JXISWUAZSA-N	861.258	14.992	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C	1857525096	YNHQSVAFFONAPB-RJYYGYDKSA-N	548.896	10.444	30	50	KKEA	
C=CCNC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)sc2c1CCCC2	1857800804	PGQCPBPZLKDKJM-PKTZIBPZSA-N	587.145	6.800	30	50	KKEA	
COc1cc(OCc2ccccc2F)ccc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2	2325809534	GTLJQKRCWKIQSY-UHFFFAOYSA-N	504.598	6.814	30	50	KKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccc(OC(C)C)cc2)cc1	718130	RWAYGMISOWDGPF-IANOAQMISA-N	538.644	6.548	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450883	ZYUKOBXXDOBKFQ-FJNIOPPGSA-N	689.810	5.678	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccccc2F)nc1C	16730395	ALOOPPQKFMMITO-HXUWFJFHSA-N	510.518	5.164	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc2c(c1)oc1ccccc12	106702398	RBIJRMOEDPDNON-LSHDLFTRSA-N	539.110	6.251	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	118918089	LHYSLMYPHSEIKW-PQFBCMMKSA-N	548.852	10.085	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	150340119	VVEBTVMJPTZDHO-YQFZQLSNSA-N	881.421	17.649	30	50	KKEA	endogenous,in-man
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150398782	OHTDDMXWVUOEIO-QZVQSRICSA-N	677.739	5.133	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422193	ATQWIISOWXZCHV-RWTZSVALSA-N	699.810	7.960	30	50	KKEA	
C=CCC[C@H](CC(C)C)C(=O)NC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1)C1CCCC1	1875294144	BPHIKLWGLADOCY-IRPSRAIASA-N	648.697	7.408	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Br)cc1	2061988	RIXJYSLSUUMODO-MHECFPHRSA-N	514.847	6.417	30	50	KKEA	
C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2233231	MGTFOTQNYRMOEH-UHFFFAOYSA-N	538.749	5.909	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8450861	ZQFLMJNTMHUAJG-JPZYQRIQSA-N	544.051	7.729	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1	97967111	CYOZLAVJWUDNRQ-WJOKGBTCSA-N	556.703	6.742	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OCC)cc2)cc1	100681025	MVHIQVMWWQXIGO-DEOSSOPVSA-N	564.660	5.989	30	50	KKEA	
Clc1cccc(Cl)c1/C=N/c1ccc(C2(c3ccc(/N=C/c4c(Cl)cccc4Cl)cc3)c3ccccc3-c3ccccc32)cc1	150343779	VOUXEUHMXBLNCJ-ATDUFPSUSA-N	662.447	12.165	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150462768	RXELSXPDPPZQLN-RIEKNRFYSA-N	682.223	8.013	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150466139	MXAJRSUWDWHJCK-QBCYBHDASA-N	645.778	7.488	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	150606834	VJLLLMIZEJJZTE-UHCHMPDGSA-N	700.055	7.387	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253504376	BNRZTAGSLUXWEY-JUQBWTQSSA-N	613.093	13.646	30	50	KKEA	biogenic
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)c1ccccc1	253531298	VIEYZFXQTPXFTM-PVCCRRCHSA-N	549.708	5.019	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC	256072312	ICFWXMWHAMIZGF-YVYVCEMESA-N	897.978	7.553	30	50	KKEA	
C#CCCCCN1/C(=C/C=C2\CCC/C(=C/C=C3/N(CCCCC#C)c4ccc([S+](=O)(O)O)cc4C3(C)C)C2=S=C2C=CC(=NC(=O)CCCC(=O)O)C=C2)C(C)(C)c2cc(S(=O)(=O)O)ccc21	328579136	UGUSGMTUWGVMDZ-FVRLFTKRSA-P	979.276	10.471	30	50	KKEA	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1I	390834842	HDGRHBJCLFNVGL-ZAAFYPTCSA-N	574.499	6.757	30	50	KKEA	
CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]2C=C[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1	1501055539	OWPCHSCAPHNHAV-DLABXAFDSA-N	625.759	5.045	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443054	UDUQNEZNCXPBSZ-JNLVHAMFSA-N	719.187	6.132	30	50	KKEA	
C=CCCC[C@@H](C(=O)NCC1(NC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(OC)cc3)ccc2Cl)CCOCC1)c1ccccc1	1875294149	BQHPDIUQCAPORV-WJOKGBTCSA-N	680.267	6.265	30	50	KKEA	
C=CC(C)(C)n1cc([C@]2(CC=C(C)C)C(=O)C(O)=C(c3c[nH]c4ccccc34)C(=O)[C@@]2(O)CC=C(C)C)c2ccccc21	2332925058	NSFLYBPWWQGQLE-AARKOHAPSA-N	576.737	7.846	30	50	KKEA	
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)cc1	2108110	PLUHTJKUYFVISI-HXUWFJFHSA-N	529.709	9.193	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	2108408	RBDPIRSPAIFZCO-SANMLTNESA-N	588.926	6.857	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1	5919012	SXVICOHQOOEVAE-XMMPIXPASA-N	548.661	6.242	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(Cl)cc2)cc1C	5919776	PULSUVPUEGLVNU-QFIPXVFZSA-N	553.036	5.938	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCCC	8444094	YRAMIVRCEXKZOZ-FEERPNRMSA-N	552.715	7.965	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccs1	20101152	YXRJCSYGRQZYFT-AREMUKBSSA-N	504.652	5.556	30	50	KKEA	
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O	85590482	QNDVLZJODHBUFM-WUWKNCNTSA-N	805.015	5.214	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97974531	UNOTXUFIWPRZJX-CEXSRUIHSA-N	744.826	6.820	30	50	KKEA	in-vitro
COc1cc(OC)c([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1Br	100004664	MFMFHJWWBHEFLL-NRFANRHFSA-N	507.421	5.326	30	50	KKEA	
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1cc(C)cc(C)c1	101015809	XQDZOPZCKYPMJA-UHFFFAOYSA-N	570.047	14.072	30	50	KKEA	
COc1ccc(C(=O)/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/C(=O)c2ccc(OC)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1	104132845	WFNUFMUDSKLZRB-BYYHNAKLSA-N	594.532	5.648	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1	150409764	AOELLSRNDQRGSZ-DFXYEROKSA-N	634.523	6.156	30	50	KKEA	
CCCC[C@H](CC)CC1(C[C@H](CC)CCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21	170159891	LGBZRFAFRYBGTM-HNRBIFIRSA-N	558.421	7.430	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H]1CO	245255943	MUWZMPRFSQZJBA-XQFUHLNNSA-N	569.743	6.169	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533124	APYIVIUDKTVWSJ-PZWRLSMJSA-N	548.724	5.902	30	50	KKEA	biogenic
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](C1=CCOC1=O)[C@@H]1C=C(/C=C/[C@@H]2C(=C)CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)C(=O)O1	261492347	WQHWOZANSOUSAY-BBYYPSKXSA-N	664.880	5.368	30	50	KKEA	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)nc2sc3c(c2c1=O)CCCC3	1896098	NWTJMZDCFCFBSK-HNNXBMFYSA-N	557.763	5.617	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cc(Br)cc(Br)c1O	2192935	ZIFBUANJTJPCQJ-HSZRJFAPSA-N	527.256	7.380	30	50	KKEA	
C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1	2780636	CDKCJOIGCVPUAC-ZDUSSCGKSA-N	522.424	6.310	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	59706400	OSSKRQSOTDTIOW-GVYVVWIYSA-N	564.726	6.689	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	100741012	QSNHXQMLDAFBAE-UHFFFAOYSA-N	574.475	5.995	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1	150435582	ZZILABCOXMIXAC-CBOKBIJUSA-N	760.721	9.065	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457531	ZXSIOKUULPFQPW-DDLSXHCZSA-N	675.804	7.497	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150463874	GHIQIZFTIAXKMO-RWMNMRIUSA-N	657.814	7.358	30	50	KKEA	
COc1ccc(Nc2ccc(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)cc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1	150482085	KBKDTKGSXPVDPF-XQQUEIPISA-N	654.564	8.671	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N/c3cccc4ccccc34)c2)C1=O	150658562	UDPQAORAMQWESB-MQXSFDHPSA-N	894.816	14.426	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)cc1	217763462	GZWAUUISOQIERK-RWFYVVHNSA-N	508.482	5.711	30	50	KKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)C3=C([C@H](OC(C)=O)C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O	257349905	SHMHAVWJPUBAJI-SAFREAECSA-N	512.731	6.846	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C)C[C@@H]2CNC(=O)[C@@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1	1875295147	RTPPAAOVBKNNCJ-UXCMTWRGSA-N	768.299	5.816	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccc2c(c1)OCO2	1429762	ILSOCMKOAUVDKB-IBGZPJMESA-N	502.636	6.171	30	50	KKEA	
CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	1532102	INISTDXBRIBGOC-BJKOFHAPSA-N	502.920	7.396	30	50	KKEA	biogenic,in-vitro
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4112764	WIYVQIUCFPXCLE-GDJIYFAZSA-N	596.518	6.409	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccc(F)c2)cc1OC	9598260	XZKJPCMGDFFRMT-RCRUUEGKSA-N	526.608	6.152	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccc(O)c2)cc1OC	18066748	NADGNSLHBJOUAD-YKGWIAGDSA-N	524.617	5.718	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575108	UMADKHFVSXRTGY-WVZVXSGGSA-N	510.096	5.032	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1	100681196	FXPBHXYOZGRCFB-SSEXGKCCSA-N	537.612	6.816	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	100871306	JZMHFUHSJSWZSB-FCQUAONHSA-N	528.099	5.867	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S	100872614	PHUBSDQJZVMGDP-VHXPQNKSSA-N	565.643	8.088	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C	150424931	DLLDVSBPYIPKPC-CYRRUZCLSA-N	721.901	8.757	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150446817	KHBYPCXXTNRGHC-LOOKCOSASA-N	648.206	7.612	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509442	OVYADSCBGFDTPC-ACSYHNTCSA-N	644.559	5.900	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c5ccccc35)CC(=O)O4)C2=O)c1OC	217958617	PSBSCHTYCKYYDK-XLBQOGMNSA-N	508.526	5.923	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC	1501016481	XMJNEOHBOWKSJE-KUFDTJSHSA-N	703.983	10.352	30	50	KKEA	
CCN(CC)[C@H](CNc1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N)c1ccc(C(C)C)cc1	1857799831	GDUHUYFDDJBRRK-SSEXGKCCSA-N	543.111	8.064	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1	2578210	ZDMTUIQDAIEMOD-UHFFFAOYSA-N	558.516	8.525	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1	2784219	RASWEPGOPYIPKD-SSEXGKCCSA-N	509.602	5.856	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	8431120	DSOCIAZTFLTVEI-QEWUMVGNSA-N	825.208	10.556	30	50	KKEA	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c(Cl)c1	15231407	WLLBJROJKURDJV-QQXSKIMKSA-N	510.986	5.120	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	20080167	JIIKPYZBYRTLIR-PMERELPUSA-N	526.677	6.057	30	50	KKEA	
C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	95681701	XAENZTGUQXVFPQ-UHFFFAOYSA-N	500.173	5.818	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1	97966832	NLSQDGMVKGVXHY-WJOKGBTCSA-N	568.714	5.782	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	100574724	URTYCWZEHRLZDX-CCLHPLFOSA-N	570.480	5.408	30	50	KKEA	
O=C(/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1	101126978	YMYZVDYUENGSSB-SGWCAAJKSA-N	548.249	7.207	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150468000	XAOSUQCKQWYDON-KFLIVHAJSA-N	679.820	7.950	30	50	KKEA	
CCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O	150495605	JNQUOOMSBMKUTE-XMMPIXPASA-N	710.574	11.213	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@@H]4C/C(=N/N=C5/CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]8CC[C@@H](O)[C@@]8(C)CC[C@H]76)C5)CC[C@]34C)[C@@H]1CC[C@@H]2O	253502529	IFKAXOWEFYVMHY-NAVLORDDSA-N	576.910	8.591	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1	4531532	PLGZMGHIWPEILR-RSORRPJOSA-N	687.428	7.943	30	50	KKEA	
CCCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	9327510	FERUFQUYQKNRQF-KCEHZKJRSA-N	510.634	6.795	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c1	34107302	KEEXZZOCKJSUPX-JJIBRWJFSA-N	505.665	5.650	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97950912	HEROXKGNKBSSNW-QFIPXVFZSA-N	541.004	8.016	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	100564879	BYWFUOMQBBBQDB-YUDQIZAISA-N	602.525	6.701	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC	100669478	MRCJHRJWKAXLPW-PIKZIKFNSA-N	539.632	5.416	30	50	KKEA	
C#CCN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O	150345379	QCPUMGCDUPXTGU-YVLHZVERSA-N	646.200	5.053	30	50	KKEA	
C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(OC)c(O)c4)oc3c21	217874604	CXSDZJAIUFOBNK-SFHVURJKSA-N	500.503	5.276	30	50	KKEA	biogenic
CCOC(=O)/C(=c1/cc2c(c3ccccc13)=N[C@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23)[N+](=O)[O-]	245247537	VBEWRQSREMKTAH-GAXDXODGSA-N	557.650	5.952	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261523616	SMJGVXNFFICYOY-JMPFJGTBSA-N	953.245	10.671	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](Cc3nc4ccccc4[nH]3)c3ccc(Cl)cc3)C(=O)[C@@]12C	263585895	NQJDRHFYXFAQSM-YRCSAVHKSA-N	598.055	5.672	30	50	KKEA	biogenic
C=C([C@@H]1C[C@H](C[C@H](C)CC/C=C(/C)COCc2ccc(OC)cc2)OC1=O)[Sn](C)(C)C	1501069187	WISNYOOQFRHHPM-OOVDGPANSA-N	535.313	6.330	30	50	KKEA	
CCCCCCCCCCCCCCCCNC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1	1776111745	OCXIWFAMJSPSCC-UHFFFAOYSA-N	507.781	7.406	30	50	KKEA	
CCN(CC)[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1	1857799994	UIUNHKZTRXIQHQ-VWLOTQADSA-N	523.703	5.256	30	50	KKEA	
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)cc1	2266048	IYQBQAHNBXOZQL-LSHDLFTRSA-N	510.255	6.018	30	50	KKEA	
COc1cc(-c2c(C#N)c(N)nc(SCc3ccc(Cl)c(Cl)c3)c2C#N)cc(OC)c1OC	19851931	SDNBYJLTIOYPTH-UHFFFAOYSA-N	501.395	5.699	30	50	KKEA	
CC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	100015053	ZTDNTQMYPZYXNP-DITNJDIQSA-N	548.856	9.383	30	50	KKEA	in-vitro
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	100550483	NASSTBAOOSEGAY-XYFQYJLHSA-N	537.656	6.207	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C[N+](C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC	150344852	NRZHPOWMSSPCPW-RWYGWLOXSA-N	697.163	12.033	30	50	KKEA	
O=c1[nH]c2ccc(Nc3nc4nonc4nc3N/N=C/c3cc(Br)cc(Br)c3OCc3ccccc3)cc2[nH]1	150357888	UIXCVRWYAGHRTQ-IPBVOBEMSA-N	651.279	5.476	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5F)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150459201	DKYTYDLUXGBXFD-NNZNMFTDSA-N	665.768	7.498	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1OC	150624789	ALPXJRWSMLHJDW-MGBGTMOVSA-N	711.862	8.217	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)N/N=c2/sc3ccc(S(=O)(=O)N4CCCCC4)cc3n2C)cc1NC(C)=O	150640977	FNSUVGQTLSHVLZ-NHFVQZBWSA-N	812.159	7.422	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(c3ccccc3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	252587681	ZUZAAPRAYFVJTJ-UWHFCQGZSA-N	895.059	7.636	30	50	KKEA	
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253609451	RMLFYKFCGMSLTB-LCLQUHJTSA-N	568.971	11.861	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@H]4CC[C@@]3(O)C2)cc1	257350455	XPJNEQXDOHDZSX-IJRHUZTBSA-N	558.869	8.305	30	50	KKEA	
C=CCCC1(C(=O)N2CC[C@H](c3ccc(F)c(F)c3)[C@H](NC(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(F)cc4)c3)C2)CCN(C(=O)OC(C)(C)C)CC1	1776004878	PMMUDTRMYAWPNY-BNHMMOKISA-N	829.382	8.237	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N\c2cccc(C)c2C)N(Cc2cc(-c3ccccc3Cl)on2)C1=O	2325874246	FRDQLMFAPQTKTD-IAPNLXIXSA-N	559.091	7.081	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OCc3ccccc3)cc2)cc1	2063170	AFFLKLJYCFCCEF-XYFQYJLHSA-N	537.656	6.587	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	2758040	NRQPIDDNLYAGFL-WRONEBCDSA-N	594.491	6.691	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2925599	MXISCYOVXLPUPA-CCLHPLFOSA-N	521.635	5.082	30	50	KKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	59620903	VULGWCJDPOCGAQ-ZCYRUUNBSA-N	568.066	5.537	30	50	KKEA	
CC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)[C@@H](Cc3ccccc3)C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)CC1	72315701	BQZUYCCCNXOADJ-TVNMEPFQSA-N	750.988	6.522	30	50	KKEA	investigational
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97973881	PGTNFMKLGRFZDX-SALLYJDFSA-N	833.923	8.470	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	100701567	PYPWVJZXJKEMJK-JOCHJYFZSA-N	539.013	7.495	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C	150422192	PCXGNBGMNYVOGS-FFMCZVIESA-N	671.841	7.604	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O	253501575	IAIZGBXRIOZYIU-MHDNHRNTSA-N	544.530	6.011	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253503515	QLSKKZPCPDCUDT-NYBVYCPISA-N	573.734	5.820	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	253504113	ARRUWGUXCIWXKQ-ANUIROPQSA-N	677.879	5.146	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)N(C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C	253506349	SWIPWMRPXBNGGV-HATDNFERSA-N	643.913	6.499	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(Cl)cc2)cc1	631140	BAJJUBNZLDBFLH-IBGZPJMESA-N	512.971	5.073	30	50	KKEA	
O=C1SC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(OCc2ccccc2)cc1	2187727	WHLPQWCBSBLFPN-CIAFOILYSA-N	531.802	6.585	30	50	KKEA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(F)cc2)cc1	2531797	WQNKDAGQMKXREM-VULFUBBASA-N	516.392	5.527	30	50	KKEA	
COC(=O)c1c(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3)C3=C2CC(C)(C)CC3=O)sc(C)c1C	20343178	KVAKQQWXDCLMGQ-UHFFFAOYSA-N	517.691	7.042	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC	62239041	SRKUMCYSWLWLLS-UHFFFAOYSA-N	593.078	14.613	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OCCCC)c(OC)c2)cc1	100677764	IGEXOAORPFQNFF-AREMUKBSSA-N	608.713	6.387	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)/C=C/CCCCCCCCCCCCC	145026030	FZEIPTFJIHXKQL-OSHZVMBRSA-N	632.115	13.487	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H](C)c1ccccc1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@@H](C)c1ccccc1)C(=O)C(O)=C2C(C)C	150346942	QZMZXIWBPGRBOD-GDXVNCRLSA-N	724.898	9.781	30	50	KKEA	biogenic
C=CCn1c(=O)/c(=C2/Sc3ccc(Cl)cc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N=C1Nc1cccc(Br)c1	150391419	CDYBKPWGQGGKCB-ABHBNJMISA-N	651.011	5.443	30	50	KKEA	
O=C(Nc1nc2ccccc2s1)[C@@](F)(OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F	150422058	GRYMHPIWCVUSQW-SECBINFHSA-N	710.265	7.606	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(F)cc5)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150457918	OYVLFCJSEYMCOG-NNZNMFTDSA-N	665.768	7.498	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	150459434	MGBFBEXJEZOLBN-RJIUIVJKSA-N	672.759	8.100	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1C	150481123	HFTYECFYMUGEFA-UHFFFAOYSA-N	698.776	7.427	30	50	KKEA	
C=CC(=O)OCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	218837103	RSMUYMLRJLXQQK-RRHRGVEJSA-O	805.108	10.953	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226299	PTTHZFHYUGPBTR-IPHUKPHRSA-N	935.424	5.342	30	50	KKEA	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C(C(=O)c4ccccc4)C=CN2[C@H]3C(=O)c2ccc(Br)cc2)cc1	253389858	VLQMFHYQHHSICN-LAJGZZDBSA-N	595.449	5.030	30	50	KKEA	
O=C(O)C[C@H](c1cccc(OCc2ccccn2)c1)c1c(O)ccc2c1O/C(=C\c1cc(F)c(F)c(F)c1)C2=O	253415184	ZXRGSNGFAOIGPQ-NJCFKQHQSA-N	547.485	6.006	30	50	KKEA	
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccccc34)C5=O)cc2c1	263585984	OOFQMQUPOCAYQB-VHLXNKDGSA-N	518.525	5.498	30	50	KKEA	biogenic
C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C/C1=N/N=C1/C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)C[C@@H]1C	1857525068	BQDZMZRUXNFTQT-KILQXETJSA-N	604.964	9.083	30	50	KKEA	
CCCCCCCCCCCCCCCCC/C(=N\OCC)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	2049513524	FISCKKNDWJISAP-KZPWXGPKSA-N	507.756	7.614	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2scc(-c3ccc(F)cc3)c2c1=O	628247	OVNLQZJYMBIYPM-UHFFFAOYSA-N	533.650	6.485	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	848098	HXALGTPNFRXQHM-QXNWPYRLSA-N	539.628	5.905	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccc(O)c2)cc1OC	1461096	NADGNSLHBJOUAD-SMSORMJASA-N	524.617	5.718	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC	71788540	GFAZGHREJPXDMH-UHFFFAOYSA-N	568.924	10.396	30	50	KKEA	endogenous,in-man
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1ccccc1	100561552	ZRPPTSWNJVOPLN-VCTRWQRLSA-N	551.683	6.835	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100669792	DGPJKCJCQMCTMP-UZTOHYMASA-N	536.981	7.359	30	50	KKEA	
CCCCCCCCCCCCCCCCOCCCO[P@](=O)(O)COS(=O)(=O)c1ccc(C)cc1	113195735	FVSLZCGRQJPZGG-UHFFFAOYSA-N	548.723	7.748	30	50	KKEA	
Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1	150354438	QMXQGSVYZGCUAI-LUOAPIJWSA-N	699.377	7.309	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C	150424778	GBPUHCCXKPGCJX-SMOAUKQDSA-N	740.731	8.911	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150454001	HISKGDICXHCIRS-CJNZMNDESA-N	697.838	8.512	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150463056	MDERYTBUDOXSNU-TXTDGAROSA-N	648.734	6.015	30	50	KKEA	
Clc1ccc(B2OB(c3ccc(Cl)c(Cl)c3)OB(c3ccc(Cl)c(Cl)c3)O2)cc1Cl	197900711	ACMLOUSDQIZBAK-UHFFFAOYSA-N	518.421	5.156	30	50	KKEA	in-vitro
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12	248190167	KHTBQXMEHFNCNM-DFYDWHIGSA-N	512.694	6.726	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc(OC(C)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253506784	XLIXQISESPQBNE-DKFJHCOVSA-N	604.872	8.787	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2)cc1	672325	SYUCUYJSRZXWJT-GZGVDWRWSA-N	560.650	6.927	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(=O)C1CC1	709608	KDYMHAUHMVHDIN-WKRVVKTRSA-N	524.617	6.389	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2scc(-c3ccc(C)c(C)c3)c2c1=O	2680093	DSAHORBKFCAJSB-UHFFFAOYSA-N	557.716	7.449	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@@H]2c2ccc(Cl)cc2)nc1C	5919088	UYHZLQLCXOSFCG-QHCPKHFHSA-N	567.063	6.328	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC	12416362	SUJSHHAROWEXNE-QUGAMOGWSA-N	518.610	5.905	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	25560493	ASQBFXHHKDNDRX-UHFFFAOYSA-N	517.975	7.592	30	50	KKEA	
CCCCOC(=O)c1cc(/N=C/c2ccc(OC)cc2)cc2c1-c1ccc(/N=C/c3ccc(OC)cc3)cc1C2=O	102297429	ILQGRYPRSSXXAT-CJVLSJCWSA-N	546.623	7.373	30	50	KKEA	
CC/C(C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	102442679	NHFVZKUTQCTNNP-BJRSOBTISA-N	547.480	5.623	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150482345	ZJSODRHOELEOHJ-DFXXOVSGSA-N	680.204	7.069	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502025	YKZBFGQDLNMSMA-MRZNTWBXSA-N	585.745	5.068	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C	257356099	FTQDJVZNPJRVPG-LHIRDNCMSA-N	512.731	6.983	30	50	KKEA	
CC(C)(C)c1cc(Br)cc(/C=N/c2cccc3c(/N=C/c4cc(Br)cc(C(C)(C)C)c4O)cccc23)c1O	820249418	LGUNUESZMDAECP-PKRYOZTKSA-N	636.428	9.872	30	50	KKEA	
CC(=O)C1=C(c2ccc(F)cc2)N(c2ccc3c(c2)OCO3)C(=S)N[C@H]1c1ccc(Br)cc1Oc1cccc(Cl)c1	1875320755	XGZONTFAXFIUBN-LJAQVGFWSA-N	651.941	8.199	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	1082035	IPVJOMVZTVREBL-IPBJYNAHSA-N	558.074	6.505	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	1141094	DCLDAEUWWJDOOY-WHEQGISXSA-N	518.429	5.062	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)nc2sc3c(c2c1=O)CCC3	1895872	KAFOVCXDAIAZNU-UHFFFAOYSA-N	510.084	6.169	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	2758038	NRQPIDDNLYAGFL-OLILMLBXSA-N	594.491	6.691	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	59758367	XKNBWZPORBCEHI-HSZRJFAPSA-N	546.722	5.754	30	50	KKEA	
O=C(Nc1ccc(F)c(Cl)c1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100604	GWNLBHRIBKZTPP-PSASIEDQSA-N	623.618	7.290	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	100690380	ANWOKUZHLLLICN-RXFWQSSRSA-N	556.522	6.116	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1cccc(N)c1)N1CCCCC1	102312679	YYYIOBZZIRGCEB-HYOGKJQXSA-N	506.801	6.817	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	103001467	NPWRGBRDZJPDIL-UHFFFAOYSA-N	588.837	8.937	30	50	KKEA	
C/C(=N/OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1	150369272	WVTYTLRMKBCQLO-KXVFHBAHSA-N	658.325	9.060	30	50	KKEA	
COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(I)c1OCc1ccccc1C#N	150386578	ZWJNCYBVHAWCHZ-LSHDLFTRSA-N	697.801	7.572	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc2)cc1	150578739	FMKPEAPLEMUGMM-UHFFFAOYSA-N	717.180	15.754	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	198266152	JPRWHUSRRGNLOV-YXKZUEJDSA-N	775.058	11.003	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226293	PGLAVFHFQCBDAZ-SAXQIMMSSA-N	980.552	7.019	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@]21C	253502027	YKZBFGQDLNMSMA-VAFXFIRTSA-N	585.745	5.068	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253505796	LXJJPMRXQSENFL-NJWXCAQKSA-N	590.849	6.962	30	50	KKEA	
CCCCCCCCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	254712230	CSJQKNNPFKFWLO-WKDWLMTLSA-N	566.136	5.739	30	50	KKEA	
CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O	255287244	ZKOTUWJMGBWBEO-DTOYTSOJSA-N	604.825	5.341	30	50	KKEA	in-vitro
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	261490474	ARBKTKAUJNRJQD-WTLIPCOBSA-N	572.878	8.431	30	50	KKEA	
CC1(C)C(=O)C=CC(=O)C(C)(C)[C@]23CC[C@](O2)(c2ccccc23)C(C)(C)C(=O)C=CC(=O)C(C)(C)[C@]23CC[C@]1(O2)c1ccccc13	1501047332	KBRNEYQXHMOIJA-AJXFNKDUSA-N	620.786	7.323	30	50	KKEA	
C#Cc1cc(Br)cc(COC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Br)cc2)c1	2325833376	HNMLIVYGEGFDJL-UHFFFAOYSA-N	605.348	6.139	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2735276	TULAKEVYRQQOFM-RNWIMVQKSA-N	524.573	5.579	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	2747797	GIJPFVUGBOSJAU-MUUNZHRXSA-N	522.085	7.011	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398557	DKJVICYLZCWXCC-UHFFFAOYSA-N	562.909	9.137	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC	16051949	VODZWWMEJITOND-NXCSZAMKSA-N	565.968	10.343	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	97950893	LJHOAWKEJCEBFE-NRFANRHFSA-N	529.336	8.174	30	50	KKEA	
CCCCCCCC(=O)Oc1c(Cc2ccccc2)cc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	100657971	LRHHJRZUKBHACW-UHFFFAOYSA-N	587.898	8.120	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	150343569	KVCNQKCHCPELNN-CQXVYNKFSA-N	777.269	15.424	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445312	XQWYNSVFGAVIIY-MIOXIQPJSA-N	656.713	6.003	30	50	KKEA	
O=S(=O)(O)c1cc(Nc2nc(NCCO)nc(Oc3ccccc3Cl)n2)ccc1C#Cc1ccc(Nc2nc(NCCO)nc(Oc3ccccc3Cl)n2)cc1S(=O)(=O)O	198087811	QYAIITFOBNHUIU-UHFFFAOYSA-N	897.736	5.137	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(OC)c(OC)c2)cc1OC	1461015	KFLLPDDIWRSKPL-JPQMRUPTSA-N	568.670	6.030	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2772023	AMPMLRVCRRPTHO-WVXBCFDCSA-N	523.585	5.399	30	50	KKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	6845007	PCIUEQPBYFRTEM-UHFFFAOYSA-N	514.078	5.716	30	50	KKEA	biogenic,in-man
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2C)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037360	WOPKTOAFEOZQMS-FOVJLYNBSA-N	507.652	5.551	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	85552822	WBOQXYUYHINMOC-FTAWAYKBSA-N	709.241	15.762	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC	85559417	YKIOPDIXYAUOFN-YACUFSJGSA-O	847.277	14.365	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	85585789	DSNRWDQKZIEDDB-SQYFZQSCSA-N	775.058	11.003	30	50	KKEA	endogenous,in-man
COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC	97969550	OJPIDZCBZYACLQ-PMERELPUSA-N	550.611	5.765	30	50	KKEA	
CCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)NCCCCCCCCCC)ccc1-2	97976962	NADYQYYBBYHPAP-UHFFFAOYSA-N	709.035	9.370	30	50	KKEA	
COC(=O)c1[nH]c(C(=O)OC)c(CC(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)F	100661332	PONVDORSGFCLMV-UHFFFAOYSA-N	547.239	5.339	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(O)cc2)nc1C	100679957	BRUPHSIGBGSIMR-QHCPKHFHSA-N	548.617	5.462	30	50	KKEA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1ccc2cc3ccc(/N=C4\C(=O)Nc5ccc([N+](=O)[O-])cc54)cc3nc2c1	107185405	BTRSMYZYAURYNU-UHFFFAOYSA-N	557.482	5.350	30	50	KKEA	
O=C1C(/C(=N\CCc2c[nH]c3ccc(OCc4ccccc4)cc23)c2ccc(F)cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1	150348888	ZUPYTDZIUJXTQF-POTMTVGHSA-N	650.710	7.734	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150418403	JCTKKPYJMAPTQD-WKUSSTJHSA-N	647.750	6.717	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Br)ccc2OC)cc1OC	150467868	XUEDUGYOMRAVLH-KCEHZKJRSA-N	648.550	6.459	30	50	KKEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	253470779	DEJMQDDUCCYKPN-VWLOTQADSA-N	583.504	5.041	30	50	KKEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CON=C3C=C[C@@]4(C)C(=C3)CC[C@@H]3[C@H]4CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)c2c1	253533601	OAYWHZMJOWQING-FSPCHCMHSA-N	589.733	5.396	30	50	KKEA	biogenic
COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461006	KXRBIGHBSVRNDD-UGDMGKLASA-N	554.643	5.727	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	2731769	QEHAGPMYBWRUGJ-WINIVTDRSA-N	526.029	5.299	30	50	KKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C	2859188	YHGZUKWNTWKKGP-UHFFFAOYSA-N	562.477	5.522	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1	8405793	GLSBDVMMZAHHCD-HXUWFJFHSA-N	546.443	5.399	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1	9598271	FFSXREKSPBGFPX-WRGVRERRSA-N	528.605	5.614	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(C)cc2)cc1OC	9598286	UBTLGXDPHRRRRM-QXNWPYRLSA-N	522.645	6.321	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1	53319151	QTLVZYOFSGOZDZ-SSEXGKCCSA-N	533.584	7.312	30	50	KKEA	
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150343708	ZDUOTHMDVYXZBS-UHFFFAOYSA-N	764.157	9.190	30	50	KKEA	
COc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccc(C)c(Cl)c2)nc(N2CCOCC2)n1	150355180	USHJYGIJIXDOBQ-RPPGKUMJSA-N	705.726	5.077	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150446808	KHBYPCXXTNRGHC-DZTJFIFISA-N	648.206	7.612	30	50	KKEA	
O=S(=O)(c1ccc(N=Cc2ccc3c(c2)CCC3)cc1)c1ccc(N=Cc2ccc3c(c2)CCC3)cc1	254481973	XAXXLDOFNIXQMH-UHFFFAOYSA-N	504.655	6.998	30	50	KKEA	
C[C@H]1Cc2cc(-c3ccc(CNC(=O)Nc4ccc([C@@H](C#N)c5ccccc5)c(Cl)c4)cc3)ccc2O1	2325879144	KCEHXUFLNDDLLC-MMTVBGGISA-N	508.021	7.308	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1	1301426	ZYWGIEIWAWOAQJ-WBBHLRKXSA-N	548.664	7.058	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1	1301428	ZYWGIEIWAWOAQJ-XJFCNFDWSA-N	548.664	7.058	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	2923148	DKDMMELIASVPAY-PIKZIKFNSA-N	506.042	6.586	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	29747941	IFVRPRCKRJDAKN-WRGVRERRSA-N	599.640	5.635	30	50	KKEA	
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O	85427689	ACTIUHUUMQJHFO-UPTCCGCDSA-N	863.365	17.854	30	50	KKEA	endogenous,world
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)c(S(=O)(=O)N/N=c2\sc3ccccc3n2C)c1	102313183	LPDFONJBIHLMHO-MVJHLKBCSA-N	603.851	7.592	30	50	KKEA	
O=C1C(/C(=N\CCc2c[nH]c3ccc(OCc4ccccc4)cc23)c2ccccc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1	150348864	NDBLEXDJLREHJJ-PEBWWBBQSA-N	632.720	7.595	30	50	KKEA	
O=C1C(/C(=N\CCc2c[nH]c3ccc(OCc4ccccc4)cc23)c2ccc(Cl)cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1	150348879	NPYMNRQRFQWRNY-POTMTVGHSA-N	667.165	8.248	30	50	KKEA	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1	239433354	XOHVXTSZCPGRLC-YAORSUGWSA-N	742.777	5.323	30	50	KKEA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(Br)cc4)N4C=CC(C(=O)c5ccccc5)=C[C@@H]4[C@@H]3C2=O)cc1	253389860	VLQMFHYQHHSICN-UNFRKHOWSA-N	595.449	5.030	30	50	KKEA	
O=C1OS(=O)(=O)c2cc3c(cc21)[C@@H]1[C@H]([C@H]2[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	254734305	BQRVEIVYDIPWIB-BIIQFPBQSA-N	779.778	8.650	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19848735	XLUZFRMFDZZCMI-FUFSCUOVSA-N	508.574	5.742	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC	32838247	QSBINWBNXWAVAK-PSXMRANNSA-N	705.999	10.757	30	50	KKEA	endogenous,in-man
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	100779064	YNIILWJUEQSJDC-VHXPQNKSSA-N	542.126	6.257	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100884272	OUVHVQXKMKBSMB-XTCLZLMSSA-N	575.804	5.578	30	50	KKEA	
CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	136927058	FWDJMVRDGFEPLQ-ULPWYVLESA-N	650.899	9.167	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C	150424239	UINYYWOMOFCRBU-ZAOVDLIJSA-N	685.868	7.912	30	50	KKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N/N=c2/sc3ccc(S(=O)(=O)C(F)F)cc3n2C)cc1	150574446	RCZZWBSMGAGXPT-JSLDZMDGSA-N	736.995	6.790	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	239119540	IUOPGSNWOXYEAG-FZBPCLLLSA-N	540.056	6.069	30	50	KKEA	biogenic,in-vitro
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	252679276	KGBLDQMBZWQJJO-BSNOVMAWSA-N	506.687	5.592	30	50	KKEA	biogenic
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)(c2ccccc2)CCO1	253504995	HHFOUNVSLCIOMO-QJLVDUQLSA-N	661.880	6.175	30	50	KKEA	biogenic
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccsc3)c1)=C2	263587536	HZUUASKSDDVKPG-UHFFFAOYSA-N	541.423	5.212	30	50	KKEA	
O=[N+]([O-])c1cccc(S(=O)(=O)N=C2C=CC(=C3N(c4ccccn4)c4ccccc4N3c3ccccn3)C=C2)c1	334157848	FZZMRGODIWFLLI-UHFFFAOYSA-N	548.584	5.842	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017484	ZZQWQNAZXFNSEP-HYWSNIOHSA-N	890.319	10.111	30	50	KKEA	
CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC	1772820424	WKIODQZFUMOSRL-WADNMFMISA-N	698.127	9.596	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	667020	HARPXAFXNFTIHE-WINIVTDRSA-N	554.481	6.027	30	50	KKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1F)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1445791	BNSMKGKOCGNNSQ-MRXNPFEDSA-N	500.020	6.151	30	50	KKEA	
CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191809	GZYLNUQQYSCKBY-SHACYNPGSA-N	525.568	5.573	30	50	KKEA	
C[C@H](C(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1)N1C(=O)c2ccccc2C1=O	18157776	DJXYBWQDRIAXEV-DNOBIOAJSA-N	572.617	5.214	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(OC)c2)cc1	100681116	JQWULEAHJXJTIP-JOCHJYFZSA-N	536.606	5.209	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	100681241	KQESSCWFGNXWHS-GDLZYMKVSA-N	547.648	6.815	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	150339803	VBZSUWNESITEBV-RMMCWNDHSA-N	763.115	12.288	30	50	KKEA	in-vitro
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1	150426375	RSWKTUBHJPCSQE-NXLSWJSLSA-N	636.107	5.668	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1	150473188	ZOGWNZFMTIWZLA-ACSYHNTCSA-N	644.559	5.815	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC	162528156	YNWLJPMFUSOZTK-DIPNUNPCSA-N	792.045	10.519	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253500745	TWJCNVOIEMSYGV-RQADUPFNSA-N	572.878	8.431	30	50	KKEA	
C=C(C)[C@@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12	253502587	LXCNPSDULNZQOW-UWBCFOABSA-N	572.874	9.262	30	50	KKEA	biogenic,in-vitro
CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533684	PLKXUFTWZZOUBY-XOSTVPOCSA-N	500.680	5.143	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	1501018202	ZLJJDBSDZSZVTF-BFNCAVHLSA-N	987.451	11.348	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	2772159	YDQPDIAAXXLVFS-AVRWGWEMSA-N	560.872	5.662	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925838	USWBDKKZZPZARV-VVFBEHOQSA-N	542.075	7.232	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCCCC)cc1	8444121	OFOHPAPSTLYCEX-UXCMTWRGSA-N	536.716	8.346	30	50	KKEA	
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	95620579	GHKOFFNLGXMVNJ-UHFFFAOYSA-N	514.857	9.428	30	50	KKEA	endogenous,in-man
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150471838	POCQPKNZSQCEOR-VEZPTTSMSA-N	708.258	7.849	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	169616265	HCHAZMKINHPORA-PMOSDDBASA-N	534.565	5.035	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC)c3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)c1OC	218051501	RITLMYZGXMUWKC-ZMIIAFDNSA-N	620.654	6.326	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1[C@H](CCCCCC)CC[C@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)[C@H]1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1	245189247	GRQBQBFHMNSGNT-WSDRXTPNSA-N	861.258	14.992	30	50	KKEA	
C[C@@H]1CC(C)(C)N(C)c2ccc([C@H]3C4=C(C[C@H](c5ccc(F)cc5)CC4=O)Nc4nc5ccccc5n43)cc21	245240480	WDLBUGQLPJCGDD-CSGSPXDWSA-N	520.652	7.313	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253533212	CYWWELYHCZFKIG-TZSKHRRKSA-N	534.697	5.339	30	50	KKEA	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CCO1	253534111	ZKLSMMQOZBNCNB-IGGZEZEISA-N	556.744	5.014	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596336	PSWXYGGAORRYLJ-MVZVTXCFSA-N	676.122	5.734	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc3c(c2)OCO3)cc1	2776362	OJZQBRJZAKMTEF-SLGOVJDISA-N	553.611	5.408	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(OC)ccc2OC)sc2c1CCCC2	4391409	CYKJNOYVZRTFEJ-RUZDIDTESA-N	564.704	5.673	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	4636714	NCDLLOWHNAJHCS-JOCHJYFZSA-N	501.371	5.970	30	50	KKEA	
O=C(/N=C1/S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Br)cc1)c1ccccc1	8765849	OFLJQNMZYKOHQB-YJECAWTJSA-N	508.353	5.675	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	12402190	IWCZNNMKKBENEU-MUUNZHRXSA-N	512.572	5.701	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S	100871347	DPNHBWLRKYLWOL-IADYIPOJSA-N	563.808	9.109	30	50	KKEA	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1[C@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118913395	SXJXXDFKTCCRQQ-YSTCYKFISA-N	555.632	5.734	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525116	JGUZEORGVGLUSD-JJKXFNOISA-N	512.863	10.588	30	50	KKEA	
C=CCCC[C@H](C(=O)N1CC[C@](CF)(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)C1)c1ccccc1	1875293723	AHTVABVFXFFPOJ-ZBWWXOROSA-N	638.205	6.532	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Br)c2)nc1C	631202	OZHSRUUCOUHZSO-LJQANCHMSA-N	541.423	5.482	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	1426923	HURGMZSYIWUCRO-QLXKLKPCSA-N	502.567	5.616	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2185696	GIWFVTDPNNDTFJ-QLXKLKPCSA-N	507.970	5.168	30	50	KKEA	
CCOc1c(I)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2188099	QDTDSHKTKOMJBV-AREMUKBSSA-N	553.440	7.161	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2F)cc1C	5355577	ZJMNTAIQMFXJSG-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC	14243646	LSUANMYXNFBGDT-YTTGMZPUSA-O	606.869	7.482	30	50	KKEA	in-vitro
C/C(=N\Nc1ncc(C(F)(F)F)cc1Cl)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)n(Cc2ccc(F)cc2)c1=O	150347881	FPMRELZSCNFHLH-ORYDSYBTSA-N	664.369	6.067	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	150387450	LTYHQCANXYAGKS-IEZKXTBUSA-N	628.644	6.433	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccc(Br)cc3)N4)c2C#N)C1	169683097	OZWWIMMXYQWFBR-MPHOGZCYSA-N	606.512	7.642	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	214523912	KKABVOCYVJCRKP-LFLUISAQSA-N	881.421	17.649	30	50	KKEA	endogenous,in-man
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2ccc(-c3ccccc3)cc2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	245226055	GOYSXGAZKUHVSU-AAKIGERJSA-N	820.936	6.166	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cccc(Oc4ccccc4)c3)C(=O)[C@@]12C	253414519	XSBLXRIBHINXBO-RZMWZYTASA-N	525.557	5.151	30	50	KKEA	biogenic
COc1ccccc1N=c1[nH]c(-c2ccccc2)c(CC(=O)[C@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)s1	1875350786	AGROLLWUVVDOJH-QFIPXVFZSA-N	547.665	6.398	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC	858166	UFXNAOYKNHJWPJ-DEOSSOPVSA-N	522.395	5.287	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	2185604	RHLUIVIWLFASGJ-UKPGIYTDSA-N	588.056	6.061	30	50	KKEA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21	6142303	CLZVNQOVXJMEBJ-FOVHKBOESA-N	511.727	5.937	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	9302179	JIHDXVZDWZGFEJ-JOCHJYFZSA-N	504.608	5.843	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(O)cc2)cc1OC	9598316	AIHSZONOIAHCDV-RCRUUEGKSA-N	524.617	5.718	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857936	MQGFMTULSJHMJI-SXSPYAJSSA-N	511.615	5.381	30	50	KKEA	
O=C1C=C/C(=C(/c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)O)C=C1S(=O)(=O)O	85626471	QXYLHATWIZSSFN-MDWZMJQESA-N	794.040	5.100	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	97969535	YSHFYHIGSOXAGZ-PMERELPUSA-N	588.701	5.520	30	50	KKEA	
Oc1ccccc1-c1cc(-c2ccc(Br)cc2)nc(N/N=C/c2ccc(Br)cc2)n1	100058050	PIANRDKPXSFNNY-VULFUBBASA-N	524.216	6.487	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100681205	UXBLYKJFFKLMDY-SVEHJYQDSA-N	551.680	6.056	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150395148	SNPUTNQLXGUHQM-WKRVVKTRSA-N	648.550	6.589	30	50	KKEA	
CCOc1ccc(Nc2nc(/N=C/c3c(O)c(C(=O)Nc4ccccc4C)cc4ccccc34)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1	150528484	KLMSRAKOCIMVGU-ZXTCRCEHSA-N	667.726	8.309	30	50	KKEA	
C=C([C@H](COCc1ccc(OC)cc1)C[C@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831760	GHDPUHRMSWCUMN-PQQHQTDOSA-N	669.608	8.094	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC	202226105	JBXGCAQLIOWBTB-VQJSHJPSSA-N	790.117	12.234	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1	245228783	FNECHBRPZNHWQK-DIKHQHBXSA-N	589.688	6.435	30	50	KKEA	
COc1cc(Br)cc(/C=N/C[C@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1O	253498216	TVDJZFBATLLPAM-PRZNMREUSA-N	518.536	6.746	30	50	KKEA	biogenic
Cn1c(CSc2nc3scc(-c4ccccc4Cl)c3c(=O)n2CCc2ccccc2)ns/c1=N/C(=N/c1ccccc1)c1ccccc1	2325834953	ZBHFUPUJHBNGQG-GZOOACJTSA-N	705.334	8.788	30	50	KKEA	
CSc1ccc([C@H](CNC(=NCCSc2ccc(Cl)cc2)N2CCO[C@@H](c3noc(-c4ccccc4)n3)C2)N2CCc3sccc3C2)cc1	2325835203	GZHKBGZVIDBOJG-JHOUSYSJSA-N	731.413	8.084	30	50	KKEA	
CC(C)=CC[C@@]1(O)C(=O)C(c2c[nH]c3ccccc23)=C(O)C(=O)[C@@]1(CC=C(C)C)c1c[nH]c2ccccc12	2332925046	FKARJDVLURQXTL-ROJLCIKYSA-N	508.618	6.452	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	1220957	GFOWUTQLFNYSQE-MHZLTWQESA-N	503.595	5.010	30	50	KKEA	
N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Br)cc1	1876477	SRKHCJKGPAMWSO-UHFFFAOYSA-N	579.317	7.543	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)sc2c1CCCC2	2855088	VMAIIGQLYANNES-UHFFFAOYSA-N	563.108	5.393	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	6459977	TYNYMHSRRVTGBZ-CHJDUVSTSA-N	553.615	5.921	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	53319278	CYMWAFGYYDZLJK-AZWSXNEJSA-N	552.324	5.382	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(Cl)c(Cl)c2)cc1	59706466	LJLUPPHKPCITIX-SMSORMJASA-N	578.492	6.986	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	101500842	PTYMOIWIZBUHBI-UTONBFNKSA-N	548.082	7.641	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445856	OFZMUGYCGMCRGQ-DNNDWWBDSA-N	662.233	8.003	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150460306	PSQUSMYICFTOTI-VGZNNGDKSA-N	692.259	8.011	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150467204	UAMJXCQTGNPPDF-KFLIVHAJSA-N	695.819	7.569	30	50	KKEA	
N#Cc1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)sc2c1CCCC2	169688921	ZUISLRHBEHGXKF-RJGXRXQPSA-N	534.981	5.111	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(OC(C)C)c(OC)c2)=C(O)C1=O)c1ccc(OC(C)C)c(OC)c1	217968114	ILMZEIMERQQJLQ-VXKWHMMOSA-N	640.682	5.048	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C(=C/c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253506296	SLEOSPFLNGKQLW-VYWKEGBFSA-N	592.908	11.469	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)/C(=C\c5ccc(OC)c(OC)c5)C[C@@]34C)[C@@H]12	257349301	NFDPHCVZEIQFJM-HAMAVGOUSA-N	572.874	9.944	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCc2c3c(c(OC)c4c2OCO4)CN(C)CC3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596473	VLGWVBZUDGGYMY-VTIRTNGLSA-N	765.212	5.022	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017233	GRFIVKNMBYJVFU-LIYUSBFYSA-N	794.146	7.604	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017314	MVGFIPNJBNBHNC-WGGCPSLBSA-N	726.093	7.943	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](CO)Cc2ccccc2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	2084292128	QCXJKXTWDNMDRQ-AYCXTYRZSA-N	710.176	5.012	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(OC)cc2)cc1	2927412	NIGBWNJXNMUPDJ-QXNWPYRLSA-N	539.628	5.688	30	50	KKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccc(OC)c(F)c4)sc3n2)cc1	16731629	CRUBJMBMHOOUHB-UHFFFAOYSA-N	502.489	6.508	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	59706303	MREUJAHYIJDZSX-SMSORMJASA-N	618.524	6.537	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	59706403	OSSKRQSOTDTIOW-MYVCOICNSA-N	564.726	6.689	30	50	KKEA	
C=C(C)C(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br	60290662	QJCKBPDVTNESEF-UHFFFAOYSA-N	570.695	6.118	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OCCCC)cc2)cc1	100677271	YYHOOJPYSFQXOZ-RUZDIDTESA-N	578.687	6.379	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	100701586	UCIFRBNQTXPDSD-JOCHJYFZSA-N	539.013	7.495	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S	100870945	UUELOHLWEAPFCI-QPLCGJKRSA-N	535.735	6.221	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445569	LAAMMYNYDCEMFW-VXJPNWOUSA-N	662.233	8.003	30	50	KKEA	
CCCC[C@H](CC)CC1(C[C@@H](CC)CCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	196160661	SMQUVDNJQVDOLI-KYJUHHDHSA-N	642.583	9.765	30	50	KKEA	in-vitro
C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O	253501577	IMNYBTVHQUPUHM-ANWSAOQRSA-N	534.524	6.555	30	50	KKEA	biogenic
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)cc1	2284698	ICGOUXBKQNUFGY-UHFFFAOYSA-N	544.489	8.217	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(F)cc2)cc1	2542508	UXUOCPOTZOSWJZ-JFLMPSFJSA-N	530.419	5.917	30	50	KKEA	
O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	2564973	REGMDDKYONMUGT-UHFFFAOYSA-N	528.264	5.042	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1	2758293	BCFLCXUKGGLHNK-ZBLYBZFDSA-N	507.652	5.362	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1OC	4082356	GIVPXDGYYQXAEC-ZWVRTZEQSA-N	532.640	7.262	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	4788168	IPTMHZIJYBNUBZ-UVMFRMCBSA-N	579.741	6.859	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	9353412	JUPFWXXUHWOJIJ-MHZLTWQESA-N	516.594	5.365	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100678331	WNIWCNHPCHFSAU-MHZLTWQESA-N	622.740	6.633	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150464431	UIGXRKOXTLMZAE-NYFCFKJUSA-N	712.677	8.274	30	50	KKEA	
O=P(c1ccccc1)([C@H]1OB(c2ccccc2)Oc2ccccc21)[C@H]1OB(c2ccccc2)Oc2ccccc21	195819462	KLGUKOVEQCBAOX-ROJLCIKYSA-N	542.145	5.681	30	50	KKEA	
COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	245247134	QBWPQTOAJSBQSC-VSDHEAMUSA-N	566.617	5.053	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1C[C@]2(CCCOC2)CO[C@@H]1C)CC[C@](C)(/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O1)O[C@](C)(C[C@](C)(O)C(=O)O)CC[C@H]2O)O3	247645402	JSUIGYVDMASVTL-SFAQJNDESA-N	833.069	5.504	30	50	KKEA	in-vitro
CC[C@@H]1CCC[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358303	SRJQTHAZUNRMPR-QSCVDAIZSA-N	731.968	5.487	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OC)c1OCCc1ccc(OC)cc1	888090144	FRLGGXQQXIFAEJ-JLTFNSIFSA-N	681.134	6.078	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1501017211	YYWBZBZOTINVNZ-SIBCADOKSA-O	991.406	14.052	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc3c(c2)OCO3)cc1	861040	XONPCGYGGUGLMB-MMTVBGGISA-N	501.579	5.271	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1	1431231	YTEBPSZIPLMKRH-WTYVLRPYSA-N	529.614	5.590	30	50	KKEA	
C=CCn1c(CNc2ccc(I)cc2)nnc1SCc1cccc(Br)c1	2086052	HSTUOUQQRFOWMC-UHFFFAOYSA-N	541.256	5.736	30	50	KKEA	
O=C1/C(=C/c2cccc(Br)c2)CN(Cc2ccccc2)C/C1=C\c1cccc(Br)c1	4547601	ZMOQKKYNUHULNB-FWSOMWAYSA-N	523.268	6.764	30	50	KKEA	
CCOc1ccc(/C=N/Nc2nc(N/N=C/c3ccc(OCC)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1	8715924	FUPLMNXUFBDODK-OBZMNYCPSA-N	572.673	7.031	30	50	KKEA	
CCCCCN(CCCCC)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572861	FTMBKMVAPCSQJG-UHFFFAOYSA-N	568.403	6.802	30	50	KKEA	
Brc1ccccc1/C=N/Nc1nc(N/N=C/c2ccccc2Br)nc(N(c2ccccc2)c2ccccc2)n1	95100420	VUNLTLQKCTXVBT-CRDPYYQKSA-N	642.359	7.758	30	50	KKEA	
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC	95618126	MBXVIRZWSHICAV-UHFFFAOYSA-N	596.934	10.577	30	50	KKEA	endogenous,in-man
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2OC(C)C)cc1	100553859	XLUUKDLKKYWMFT-UTONBFNKSA-N	551.683	6.630	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OCCCC)cc2)cc1	100679922	IORQQTLUINFXBR-AREMUKBSSA-N	592.714	6.769	30	50	KKEA	
Cc1c(/C=C2\C[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC[C@H]3[C@@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]34C)C(C)(C)C2=O)cnn1C	137170994	ZZKYIWDKKVRQON-WRBHMRDYSA-N	546.840	8.181	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCCCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCCCCC(=O)O)C(=O)C(O)=C2C(C)C	150346232	FUPDMJQIVFSMNG-RSSRHXQMSA-N	744.882	7.548	30	50	KKEA	biogenic
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150476588	VUPPKRKZTNDVJT-KFLIVHAJSA-N	679.820	7.806	30	50	KKEA	
CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	253506182	QSVWZQPYLRJDCO-AOXAEDMXSA-N	602.740	5.949	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1	263586919	ZQDPWUVKHBNHJO-CTTMAIQESA-N	526.629	7.492	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C	409414544	WXDLBYTWLXNNTA-VOHIWPAYSA-N	524.874	10.588	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718125	SXGANHMVGCHPAB-HLADLETHSA-N	506.602	6.092	30	50	KKEA	
COc1cc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC	1430191	KVJVSGGXHGIXAQ-SFHVURJKSA-N	506.624	5.442	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1460983	XHXOHOMMJSDUDH-NLGDKJDOSA-N	536.672	6.575	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)cc1	2544446	YTLNMCQSJFKGJK-WGOQTCKBSA-N	512.429	5.778	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CCCCCCCCCCCCCCC)cc2)cc1	8214543	JUHYOIKJCUMOSQ-QJGAVIKSSA-N	745.186	16.191	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9984017	DJEOUOJQARWCCR-KBMIEXCESA-N	501.677	6.174	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(Cl)cc2)cc1OC	18172534	AVAHFWFFLUFJHE-OLILMLBXSA-N	502.998	6.278	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(OC)cc1	18172572	NTILTAXXHDKBHE-JQJBXXCASA-N	508.662	7.485	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1I)C(Cl)(Cl)Cl	97950760	PFSGQJMYDUORRD-JOCHJYFZSA-N	589.817	8.607	30	50	KKEA	
Cc1ccc(/C(=N/CCc2c(C)[nH]c3ccc(Br)cc23)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1	150348877	DMNDYVSTYAOSAQ-FTTXPQLCSA-N	633.546	7.395	30	50	KKEA	
Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC/N=C(/c1ccc(F)cc1)C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O	150348892	NANLODFXTYXOMK-AVRJXOLHSA-N	664.737	8.042	30	50	KKEA	
O=C1c2cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-]	150350256	FXZNXEUVBQFLDK-UHFFFAOYSA-N	894.418	7.061	30	50	KKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	150490695	XPHYZVWDHUJBLW-UHFFFAOYSA-N	646.909	5.980	30	50	KKEA	
C=C(CC(=O)O[Sn](CCCC)(CCCC)CCCC)C(=O)O[Sn](CCCC)(CCCC)CCCC	169811327	HCYQUDAPBSFLSL-UHFFFAOYSA-L	708.201	9.711	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccc(Cl)cc1Cl)N(C)CC4	263586370	TTZMPQHHZAYVDE-UHFFFAOYSA-N	552.454	7.046	30	50	KKEA	biogenic
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C	306147385	YHSSHPWVFALMBA-VBTLTPQGSA-O	767.106	12.158	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C	1848443633	KGRMPAZZOSBBBA-WDVLUXMCSA-N	525.217	10.195	30	50	KKEA	
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)c1	2325871507	OEKWCKBCKGGQPM-CYIUKFOESA-N	630.792	5.187	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2cccs2)cc1OC	1097626	SKXIFIORZWGYRB-YRVHBCJASA-N	532.618	5.531	30	50	KKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccc(Cl)cc1Cl	2543689	NMPJDIGVWPUZAI-IPPBACCNSA-N	528.848	7.340	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(OC)c2OC)cc1	2757716	YJEVDXZTJKHYER-GTYOFVGBSA-N	569.654	5.696	30	50	KKEA	
CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1	2777341	BPFNAWQVYLHPAU-UHFFFAOYSA-N	540.714	6.875	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cc(C)sc1C	17166755	FLTDAPJTDHUDJF-IEZKXTBUSA-N	523.651	5.087	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100550260	YMUOTQDQFMUMNW-GOXGLGGOSA-N	553.655	6.078	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	100679408	SCNWSOPEVJMPKU-XMMPIXPASA-N	610.685	5.616	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CSc1nc2ccccc2[nH]1	101015328	IVZDNSKXLZKUQI-UHFFFAOYSA-N	516.836	10.020	30	50	KKEA	
N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@H](c1ccc(Br)cc1)S[C@@H]2c1ccc(Br)cc1	150382466	FOEHBYHVSZHDSR-DNQXCXABSA-N	669.489	8.392	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1F	150384181	CBVKJEBZJXDTHC-SAAIGDAKSA-N	652.641	6.380	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H](OC(C)=O)[C@@H]([C@@]23CC[C@@H](C[C@H]2OC(C)=O)C3(C)C)S(=O)(=O)c2ccccc2)COC(C)(C)O1	216533662	ONJFTOBFUWLCRF-PASDMBDGSA-N	684.848	5.820	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]23C)C1(C)C	239302889	FTQDJVZNPJRVPG-RCWJEKSOSA-N	512.731	6.983	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609137	BLGKYYVFGMKTEZ-UPVFEUMYSA-N	702.071	7.611	30	50	KKEA	
CC(C)c1ccc(Oc2ccc(CN=C(Nc3sc(-c4ccccc4)nc3-c3ccccc3)c3ccccc3)cc2)cc1	2050025035	OXDFLNSSXGYUKE-UHFFFAOYSA-N	579.769	10.452	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c3N2)cc1	659289	UTWQIDTZDATZCR-JBZDTAIVSA-N	515.561	5.862	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	2925148	UMHJYYJRRFWNON-QYBDOPJKSA-N	570.480	5.877	30	50	KKEA	
CCCCCCCCCCCCCCCCSC[C@@H](COC)CO[P@@](=O)(O)OCC[N+](C)(C)C	8214403	ODEDPKNSRBCSDO-SANMLTNESA-O	526.785	7.303	30	50	KKEA	in-man
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)c(Br)c3n2)cc1	8430655	YXPMQSLOJDEPKW-HNNXBMFYSA-N	632.506	7.523	30	50	KKEA	
CCOC(=O)c1c(CN(C)C)n(-c2ccc(OC)cc2)c2ccc(Oc3nccc(Nc4ccccc4)c3C#N)cc12	8453851	OHDAQNZQVFOVLH-UHFFFAOYSA-N	561.642	6.680	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)C1CC1)c1ccccc1N2	8846341	UOUMMBULCORECE-HMILPKGGSA-N	503.429	7.304	30	50	KKEA	
FC(F)(Cl)[C@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)[C@@](F)(Cl)Br	95676955	QJQQQFAGKHFLNC-QMRKIJBWSA-N	553.666	6.467	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	118915854	ARBKTKAUJNRJQD-MBJMYMCJSA-N	572.878	8.431	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150340162	AQPUCGPFMVEJGS-UHFFFAOYSA-N	838.108	11.005	30	50	KKEA	in-vitro
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253502568	JPWWVSGLQAUOEU-AVPFCAFESA-N	564.723	5.133	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253533708	QEJFEIOBCOMMKR-MWTXYGHCSA-N	609.720	5.041	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]3CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	254868241	RNZDACWUXZHQMI-RKWDGIKPSA-N	540.854	9.110	30	50	KKEA	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CC2)C[C@@H]1CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)ccc1Cl	1875295376	WDJMVDOUYUHNPT-RNAHPLFWSA-N	701.286	5.700	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc3c(c2)OCO3)cc1	1201581	XTOKWTPBUWQIBS-WBBHLRKXSA-N	537.612	5.571	30	50	KKEA	
CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccccc2)cc1	1248370	WKMLAVZSZNFSEK-IANOAQMISA-N	537.660	6.298	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063272	HSUCNGJQAHJWEL-UTONBFNKSA-N	533.668	7.113	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccccc3)CC2=O)N1	4636331	VSBOCUSBQMPYBY-UZTOHYMASA-N	520.526	6.845	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C	5927666	JJCWGDOGMGWAOV-XMMPIXPASA-N	548.661	6.242	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85552678	URPXXNCTXCOATD-FXMFQVEGSA-N	752.071	12.538	30	50	KKEA	endogenous,in-man
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100575816	FGNCROYSVPVVHT-XHCCPWGMSA-N	544.906	7.884	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1	150439741	OGQOSLZHSITRKY-KFLIVHAJSA-N	693.803	7.206	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3c(OC(C)C)ccc4ccccc34)C(=O)[C@@]12C	253412362	QTFGAUXOWXANMG-PBSTWTITSA-N	541.600	5.299	30	50	KKEA	biogenic
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253501603	MGUKBGMXAHYHQC-LPRIBCDHSA-N	546.708	5.061	30	50	KKEA	
CCN(CC)c1ccc(N=C2C=C(C(=O)Nc3ccc(S(C)(=O)=O)cc3)C(=O)c3ccccc32)c(C)c1	254402225	KSNPXYUZNGIFGX-UHFFFAOYSA-N	515.635	5.127	30	50	KKEA	
Cc1ccc([S@@+](=O)(O)C/N=C(/NC(=S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1	334158328	HBPFEIPAXMALSR-UHFFFAOYSA-P	500.669	6.444	30	50	KKEA	
O=[N+]([O-])c1ccc2sc(NC(=Nc3[nH]c4cc([N+](=O)[O-])ccc4[s+]3)Nc3nc4cc([N+](=O)[O-])ccc4s3)nc2c1	409415932	VHSKBKAGAFIGRO-UHFFFAOYSA-N	594.596	6.666	30	50	KKEA	
CCCCCCCC[C@H](CCCCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@@H](CCCCCC)CCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43	1501018236	MBCCXMJGNFCYKE-HEVIKAOCSA-N	872.868	13.265	30	50	KKEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492224	AMCGLWBXMGUNLP-AIWCKHCESA-N	545.724	5.482	30	50	KKEA	
C[C@@H](/N=c1\scc(-c2ccc(N3CCOC3=O)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Cl)cc1Cl	1875320199	KULCLKGUMCSXOB-OTWIBUSNSA-N	640.505	6.704	30	50	KKEA	
CC(=O)Nc1cccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2CCc2ccc(N(C)C)cc2)c1	1875322205	LUBHGEFYHRPQNH-SHPHGEFASA-N	543.693	5.222	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1	1084385	VGISXZFRXPYDRQ-SANMLTNESA-N	505.412	6.872	30	50	KKEA	
C=CCOc1c(Br)c(Br)c(Br)c(Br)c1Br	2147011	VCNJVIWFSMCZPE-UHFFFAOYSA-N	528.658	6.064	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2923399	KRFHGTFZTYTBGW-NFQMXDRXSA-N	523.651	5.067	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1	19228297	KDRVENURFIEJQE-DEOSSOPVSA-N	524.411	5.525	30	50	KKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(Cl)cc1Br	19841010	XIORPRGPJRLYGV-UHFFFAOYSA-N	512.835	6.475	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	59706349	ULPLNEXWCWLBSI-AFJIDDCJSA-N	566.094	6.690	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC	85552611	SKGWNZXOCSYJQL-BUTYCLJRSA-N	801.291	15.757	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC	85561962	HRTBOPUWPUXROO-VCZQVZGSSA-O	903.385	15.925	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC	85587743	KYICBZWZQPCUMO-PSALXKTOSA-O	675.997	9.630	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150343496	DQKMNCLZNGAXNX-DPDRHGIRSA-N	835.393	17.209	30	50	KKEA	endogenous,in-man
CSc1nc2ccc(NC(=O)CSc3nc4ccc(/N=C/c5cc(Br)c(O)c(Br)c5)cc4s3)cc2s1	150358643	ITNKXJLNRQBBIL-YPXUMCKCSA-N	680.494	8.340	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150461172	MCJRIDKPEDKFFD-LHKMDIPOSA-N	696.678	8.656	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(C(F)(F)F)C(F)(F)F)C1(F)F	163191135	DVFIYLNJEYKWRS-JCYAYHJZSA-N	600.084	7.624	30	50	KKEA	
CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257359353	ZTXJEKUSJCAIBH-PLGDJWOOSA-N	566.892	9.522	30	50	KKEA	
CCCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@H]3[C@H](C)CCCC(C)C)C2)cc1	1772492821	WIPPTICENYTRHP-IUMPAACOSA-N	633.014	12.383	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	1204605	FFFCOIFKBQTWQU-MUAVYFROSA-N	524.573	5.708	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	1458996	MFXGBKBDLNCGPF-UGDMGKLASA-N	520.585	6.511	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757743	TVGZQZUTEBAWHO-NDOVKIIASA-N	547.695	7.503	30	50	KKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1CSc1nc2ccccc2o1	2767802	AJBNPDFIBHSAMD-UHFFFAOYSA-N	543.685	7.529	30	50	KKEA	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1	2780637	CDKCJOIGCVPUAC-CYBMUJFWSA-N	522.424	6.310	30	50	KKEA	
Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccn(Cc4ccc(Cl)cc4Cl)n3)c2C#N)cc1C	2802673	KOOIVASGWPIZCC-UHFFFAOYSA-N	590.458	7.538	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	4067664	KWUPAPDGMXPBPA-MUUNZHRXSA-N	519.638	5.840	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	9554018	MTNBBLALQPBGQW-DFHRPNOPSA-N	507.074	6.499	30	50	KKEA	
C=CCN1C(=O)[C@@H](Cc2cccc(C)c2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	11565453	PTJYTCCVSYRKNH-HWRYFGFYSA-N	508.441	6.080	30	50	KKEA	
O=C(O)c1cccnc1S[C@@H]1CC(=O)N(c2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)C1=O	59595598	MQERBWLDGKAAKJ-GFCCVEGCSA-N	528.427	5.087	30	50	KKEA	
C=C(C)[C@@H](CCC=C(C)C)[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O	100017719	GRBCIRZXESZBGJ-AXUJFQPTSA-N	602.812	8.915	30	50	KKEA	in-vitro
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150347734	HDCGZKPLSIIZAZ-UHFFFAOYSA-N	971.127	12.377	30	50	KKEA	
CCCCOc1ccc(C(=O)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1	150350950	GYZCBKNDSCBQEV-UHFFFAOYSA-N	619.374	8.176	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	169683473	NECKDIUOBMCBCN-NNSISHGFSA-N	540.454	5.867	30	50	KKEA	
C=CC[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)[C@@H](C)CC(=C)COCc1ccc(OC)cc1	216541601	GPNCKAKEVNZJNC-LJEBKRJGSA-N	515.716	5.353	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	245224481	XCSZRHBSQLYKOK-HJEFZAFNSA-N	842.136	8.707	30	50	KKEA	in-vitro
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	2063199	JEZHOUJSKOKRBI-NEEKEDPPSA-N	523.629	5.817	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(F)cc2)cc1OC	2531562	QFPDAAKMMWOISA-LGJNPRDNSA-N	532.391	5.145	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	4531508	GBJXNJYFFXVPQP-LEYWGUNPSA-N	658.578	7.742	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC	13894648	XVILIZUBPRVBOF-RBQOPQDOSA-N	533.665	6.196	30	50	KKEA	
C=C[C@@H](C)C[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](COCc1ccc(OC)cc1)C1SCCCS1	43763346	LXMPBKPAHRKEQW-FZTAYZORSA-N	530.796	7.467	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCO)OC(=O)CCCCCCC/C=C\CCCCCCCC	164061422	HMNZFMSWFCAGGW-NYVOMTAGSA-N	745.032	11.642	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@H]2CCN(C(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cl	1776004978	VHAZFSVUGGZCOO-JCVFDAPQSA-N	719.732	6.689	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@H]3c2ccccc2Cl)cc1	718150	VQMQBZHHGLPEHF-UKPGIYTDSA-N	515.053	7.295	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2cc(OC)c(OC)cc2OC)cc1	1140637	HTLHPIAZRCNFJV-PRAQEBQASA-N	575.683	5.888	30	50	KKEA	
N#C[C@H](c1cccc2ccccc12)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	4546519	XYOADJBZBNEWND-XZWHSSHBSA-N	504.427	8.419	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85564987	DRIVXEVMDWCWLI-CAQMIEAISA-N	740.016	11.161	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12	95561602	SNOJCYCOPNIGIK-ULETYAGTSA-N	659.913	8.539	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	100726589	ABKOQMACWHMPJP-XMMPIXPASA-N	567.067	8.275	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	100726783	DUQUETWRAXSZIZ-DEOSSOPVSA-N	551.068	8.575	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	101128371	JRLXFSVHUCENDO-WPUHHHFCSA-N	581.477	5.540	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCCCCC)cc2)SC1=S	101128977	LAOCLMRATYHKLT-BGABXYSRSA-N	575.844	9.060	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1	140090567	MDBUGPWBKWJULZ-CMDGGOBGSA-N	612.745	5.749	30	50	KKEA	
CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)[C@](C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)O)ccc21	150355130	DHPDDVGVRRSIOX-PSXMRANNSA-O	740.877	5.148	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(O)c(OCC)c2)nc1C	150391811	JSTOTQSGCXBOQK-WGGXKBPPSA-N	640.714	6.412	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)c1ccccc1	169816863	XYZZQJAZAKVFDS-UHFFFAOYSA-N	613.188	15.105	30	50	KKEA	
C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1	253371252	AQZJVQCZOOMNBR-ZPULPCPSSA-N	596.639	5.962	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1501017103	KKNCLZSXBLVOBE-VTQPONAVSA-O	909.304	13.783	30	50	KKEA	
COc1cccc(/C=C/c2cc(C(=O)N3CCC(C#Cc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)CC3)c3cc(Br)ccc3n2)c1	2325899218	UZWALQXIYAPROP-QGVDMVQRSA-N	717.620	5.841	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br	861328	KQOWMLIMJYONIQ-RXFWQSSRSA-N	524.455	6.019	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1OC	2844470	DXZMZLCBKISATJ-PPHZAIPVSA-N	535.612	5.699	30	50	KKEA	
NC(=S)N/N=C(/C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccc(Br)cc2)cc1	4015167	LQGAGIHLQFSHML-QJWUNRDJSA-N	598.522	6.688	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl	9071434	XOQODQCTXPSPKB-QFIPXVFZSA-N	500.382	5.257	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	33355649	GMCUHKJVWDYORJ-DWXRJYCRSA-N	546.601	5.476	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150345887	UZMPYXSDDZXMAI-LNNNXZRXSA-N	971.002	7.958	30	50	KKEA	in-vitro
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1	150435839	RWTAJAJKOCXJDZ-CFQDGGCTSA-N	664.736	7.070	30	50	KKEA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O	169364915	MQZIGYBFDRPAKN-HIXBZHAMSA-N	596.852	8.905	30	50	KKEA	endogenous,in-vitro
COc1cccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c1OCCc1ccccc1	217969328	RXPKXAUDYMWOLU-UFVRDYMVSA-N	519.553	5.769	30	50	KKEA	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(Cl)c2)cc1	631134	XSWXZQIPVGUTQQ-LJQANCHMSA-N	512.971	5.073	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1C	2508954	HULPFZCZNRZOBO-IMRQLAEWSA-N	547.640	5.100	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2F)cc1	2727271	WEYCMTSIYXMUJN-CHJDUVSTSA-N	527.592	5.818	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br	2775557	FXZNIJIPEAPBSX-KBMIEXCESA-N	510.428	5.390	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2775904	OEKLECLGOFBCOF-BVZFJXPGSA-N	528.874	6.663	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F	2872159	SXQFLFJTDKXVJD-JOCHJYFZSA-N	515.315	5.303	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2925792	UWDIUZFHZKBKAN-RYWJPUDZSA-N	569.701	7.413	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCC	98207862	JBJSVLZKWGLXMO-AZNTWQPMSA-N	804.075	5.481	30	50	KKEA	in-vitro
COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1ccccc1	100564799	NAVVCAFGVXOQBK-FOPBOCKXSA-N	563.694	7.122	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100674103	URNFQEMZFRRMRL-ZIINUWHCSA-N	625.718	5.997	30	50	KKEA	
CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F	113662581	GVUURVYUUHABAS-HKTPZVOJSA-N	523.451	6.935	30	50	KKEA	in-vitro
O=C(/N=C(\NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1	150339300	SLWMVWWEOHTNTR-YTTGMZPUSA-N	664.715	5.967	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(O)c(C(=O)O)c1	150387311	NMZWFBNRVZWWDH-STJXGFDXSA-N	734.916	10.246	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1	150435562	ZZILABCOXMIXAC-XSYNSRRPSA-N	760.721	9.065	30	50	KKEA	
C=C([C@@H](COCc1ccc(OC)cc1)C[C@@H](O)C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169832367	GHDPUHRMSWCUMN-VATCVPQLSA-N	669.608	8.094	30	50	KKEA	
OC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	198077726	SXRMLCYYQWTVLG-HNQUOIGGSA-N	602.022	6.307	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OCCc5ccc6c(c5)CCO6)c3)CC(=O)O4)C2=O)cc1	217843508	HRNYGFBBXCOOHZ-HOFFDHMBSA-N	590.628	6.317	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253504192	BALGDULYYHOAJB-DRNWHDJLSA-N	638.955	9.290	30	50	KKEA	biogenic
CCCCCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCCCCC)cc3)cc2)cc1	254410807	HCSQGZHPINRCAN-UHFFFAOYSA-N	540.792	10.666	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	649382	MDHBOHVDJGXQQN-VWLOTQADSA-N	540.454	5.814	30	50	KKEA	
C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl	2086056	NHDLXOMXYZTRBO-UHFFFAOYSA-N	574.275	5.718	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCCC2	2088443	KIGFTAGJKTXBQX-SJLPKXTDSA-N	519.980	6.651	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	4068130	WPCIETQUBPSGIM-WBBHLRKXSA-N	558.074	6.592	30	50	KKEA	biogenic,in-vitro
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	9861119	OPCNTCMRCWQIHS-HXUWFJFHSA-N	517.221	5.213	30	50	KKEA	
Cc1ccc(C(=O)NCc2ns/c(=N\C(=N\c3ccccc3)c3ccccc3)n2Cc2ccccc2)cc1	100134490	GRNQYVILPFPSIY-GIBQPDKOSA-N	517.658	5.911	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(OC)c(Br)c2)cc1	100578653	WKPDYGDGBFXPSA-KCWXNJEJSA-N	580.519	6.704	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1[C@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1	100660274	MAJBDWQUVDTCDL-CHGHPAACSA-N	616.760	10.228	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1	100673985	GFPALQJHYIMBPL-IEZKXTBUSA-N	568.464	5.172	30	50	KKEA	
CCCCCCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)Nc1ccc(-n2c(=O)cc(C)n2CC)cc1	102312629	IZRLIWWWJBSGAJ-YJUNHESCSA-N	539.761	7.644	30	50	KKEA	
COc1cc([C@H]2C3=C(C[C@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc(OC)c1OC	150376322	PPJAPOVNCNPISZ-DXRZYJCQSA-N	642.796	8.624	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	150451022	ZCRUSCGXIHJYEY-ZORLYMSLSA-N	646.721	7.544	30	50	KKEA	
CCCCCOP(=O)(OCCCCC)[C@]1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Br)C(=O)c2ccccc21	150494381	TUAQDOXYNBEZFD-AREMUKBSSA-N	632.941	7.553	30	50	KKEA	
c1ccc(-c2sc(=N[C+](N=c3sc(-c4ccccc4)c(-c4ccccc4)s3)N=c3sc(-c4ccccc4)c(-c4ccccc4)s3)sc2-c2ccccc2)cc1	150623252	OPUDCWNIKBCIGK-UHFFFAOYSA-N	817.169	13.607	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1C[C@]2(CCCOC2)CO[C@@H]1C)CC[C@](C)(/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O1)O[C@](C)(C[C@@](C)(O)C(=O)O)CC[C@H]2O)O3	247645397	JSUIGYVDMASVTL-JLWJWTCXSA-N	833.069	5.504	30	50	KKEA	in-vitro
COc1cc(/C=C2/C[C@@H](C(C)(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	252337702	MVFZFKNUNYNNOG-MFSTVLQKSA-N	510.627	6.230	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@]1(OC(=O)CCCC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	253502028	VPPBYLVCVQXCGD-PBNQMATCSA-N	560.703	5.378	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]21OC(C)=O	254287960	PHEDXBVPIONUQT-INSVREAKSA-N	616.836	5.753	30	50	KKEA	biogenic
COc1ccccc1N1CCN(/C(=N/c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)CC1	2050025201	ZJPFHAAVTBWNJI-XKMRCYARSA-N	548.687	7.525	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	649377	MDHBOHVDJGXQQN-RUZDIDTESA-N	540.454	5.814	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(=O)C1CC1	709607	KDYMHAUHMVHDIN-UGDMGKLASA-N	524.617	6.389	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	2926360	JWCPNUPUQPJQTG-CJFMBICVSA-N	526.496	6.107	30	50	KKEA	
FC(F)(F)COc1nc(N/N=C/c2cccc(I)c2)nc(N(c2ccccc2)c2ccccc2)n1	8444974	YXVGZUPKXKWIDD-WKULSOCRSA-N	590.347	6.333	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	9271209	PACFMJLCKKCILH-QHCPKHFHSA-N	505.442	5.621	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	19535819	PXFDYWKGMCPWIS-JOCHJYFZSA-N	518.448	5.643	30	50	KKEA	
COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(c2cccc(C(F)(F)F)c2)CC1	28865749	JZPONCMNBSEYQW-CQTOTRCISA-N	556.628	7.935	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	59844599	UPLMTDUXUSLCSR-MRDQGFSESA-N	544.431	5.663	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	85809278	PPDBIVVWNXSKCW-GGCSAXROSA-N	793.356	16.902	30	50	KKEA	
NC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150350226	YLJKMIXDTZLFEB-PGIPBFRLSA-N	661.105	6.182	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164720251	HPNULWLLEOKCID-RMXLIXJLSA-N	662.089	6.781	30	50	KKEA	in-vitro
CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1F	230027340	JSLFCUFWBINBPF-XDAJTCOGSA-N	602.634	5.501	30	50	KKEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OCc1ccccc1Cl	252394554	ROMCGFKMJYZVMT-KHUDCTIMSA-N	541.829	5.077	30	50	KKEA	
FC(F)(F)c1cc(Cl)c2c(/C=N/OCc3ccc(Cl)cc3)nc(-c3c(Cl)cccc3Cl)n2c1	263639614	AIRMJKSUPIUPLO-OOEWDAAOSA-N	533.164	8.184	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCc2ccc(C(C)C)cc2)c1	888090220	LGBZBSLOJBSNAC-BKLLJILOSA-N	679.162	7.150	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Cl)c1O	1132171	OMEPAFNYWRWEQK-INXRYCJYSA-N	556.030	5.667	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461074	YUECDQJVSAGNMJ-UDNBHOFDSA-N	568.670	6.117	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc3c(c2)OCO3)cc1	2026088	RFCLQVBUSCFZLL-ZWVRTZEQSA-N	517.625	7.815	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1ccccn1	2392356	JONMGORAZWOXMY-UHFFFAOYSA-N	523.254	5.090	30	50	KKEA	
Brc1ccc2nc(N/N=C\c3cn(-c4ccccc4)nc3-c3ccccc3)cc(-c3ccccc3)c2c1	4551989	GSBMXVSNEUBQLZ-UCMJSZAQSA-N	544.456	7.963	30	50	KKEA	
FC(F)(F)COc1nc(N/N=C\c2ccc(Cl)cc2Cl)nc(N(c2ccccc2)c2ccccc2)n1	8872081	BLHNJKRTYDZXMC-CPDSRJINSA-N	533.341	7.035	30	50	KKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Br)c1	53306134	GALRISVLVRGGEU-RUZDIDTESA-N	536.422	5.561	30	50	KKEA	
COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O	59821534	JDWZJRIJXFYFRI-JLPGSUDCSA-N	577.431	5.352	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150428564	NPVIZSMGCMNVCS-PMERELPUSA-N	706.871	8.606	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2c1-c1c(cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C2	150463706	BPUNDOJIACTJCX-UHFFFAOYSA-N	880.435	7.421	30	50	KKEA	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1cc3c(cc1O)O[C@@H](c1ccc(O)cc1)[C@@H]3c1cc(O)cc(O)c1)CC2=O	257402925	DBXQAEOPCKROBN-BEZYARGNSA-N	650.724	7.983	30	50	KKEA	biogenic
CCCCCCCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1	407947269	LRXUYMSZWZVWDE-UHFFFAOYSA-N	567.879	11.724	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1C	1775953686	QILUFVJSEAEPCY-PGUFJCEWSA-N	676.864	6.635	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC	716693	KWQOLQPLGWSUDU-PRAQEBQASA-N	514.578	5.617	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2)cc1	1248369	WKMLAVZSZNFSEK-CAQRMWTPSA-N	537.660	6.298	30	50	KKEA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1	2542591	QDHGLPKNCNXZTR-DHRITJCHSA-N	502.821	5.951	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	35973827	NLJWUDLATOVVSB-QTYTWSNFSA-N	514.449	6.705	30	50	KKEA	
CCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OCCCCCCC)cc4)C5=O)cc3C2=O)cc1	95607855	CTFVNJCASHPIBE-UHFFFAOYSA-N	756.852	8.773	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457833	NGDBHKLVKGCDLV-HYVCFMKYSA-N	678.232	7.621	30	50	KKEA	
O=C(C(=O)c1ccc(C#Cc2ccc(Sc3ccccc3)cc2)cc1)c1ccc(C#Cc2ccc(Sc3ccccc3)cc2)cc1	150460738	VNYOQBRLDCLODN-UHFFFAOYSA-N	626.802	9.854	30	50	KKEA	
C=CCO[C@@H]1[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@H](Sc2ccccc2)[C@@H]1OCc1ccccc1	214472653	OZARVANREPUDBF-BHSUMJALSA-N	582.762	7.462	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3Br)CC(=O)O4)C2=O)c(OC)c1OC	253414604	XYLSEYPXBVCITO-CTPANLQCSA-N	537.362	5.532	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	254590214	WWZDOUGJVPBIAE-ZLFIXMHCSA-N	897.418	6.975	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCc2ccc(N(C)C)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595837	DUFXLLPMYIUKGZ-GELZDRRZSA-N	665.139	5.363	30	50	KKEA	biogenic
C=CCn1c(SCC(=O)Nc2scc(-c3ccc(C)o3)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3	2679255	MGPXHSVBDCSJNL-UHFFFAOYSA-N	555.703	5.670	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2758141	SOJNPCIBXKWFFA-RBTNQOKQSA-N	508.058	6.688	30	50	KKEA	
Oc1ccc(Br)cc1/C=N\c1ccccc1OCCOc1ccccc1/N=C\c1cc(Br)ccc1O	4577412	VVKIOXHCCYJNIZ-KUUUIRGPSA-N	610.302	7.582	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(F)cc2)cc1OC	9598330	CJPRHNWQOPZIKK-CHJDUVSTSA-N	526.608	6.152	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344371	ANKSFLDOVZNXOJ-GWWFNUOLSA-N	994.129	10.456	30	50	KKEA	
O=[N+]([O-])c1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)c(Cl)c3)cc2Cl)ccc1Br	150353427	OLYQSMXYLRHUBT-KBVBXEEASA-N	691.163	9.427	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C	150424450	ALNMPYLJCQPDIK-QMMFTLRZSA-N	708.258	7.705	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150445201	FFRKMZWTZWKYLW-WAUVLBAPSA-N	629.485	5.055	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1ccc(-c2ccccc2)cc1	169816884	VHYDQIBDKFREDY-UHFFFAOYSA-N	857.610	21.453	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1OCCc1ccc2c(c1)CCO2	824739450	MIZRTUMTPCBLJH-UOSARGGVSA-N	742.181	5.156	30	50	KKEA	biogenic
C=C(C)COc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888090458	AKEGPYUCWDWZTN-NIZSNIITSA-N	571.022	5.394	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	1201753	IGNYOIWVTNDFDY-VOIUYBSRSA-N	542.426	5.097	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2063194	QYDFNLXLLUEMLC-HVIPQOSHSA-N	553.655	5.825	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1	2759564	ZGWSXKLENUSSGZ-SANMLTNESA-N	536.459	6.436	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2772119	JGEPFAQMWNWLRQ-GYCJOSAFSA-N	532.420	5.259	30	50	KKEA	
Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1	3924338	JJHRUUKMPWUYIB-HVOSOHGQSA-N	557.735	5.905	30	50	KKEA	in-vivo
CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4065779	KRTVRUGUIIJDLW-VVFBEHOQSA-N	523.629	6.199	30	50	KKEA	
O=[N+]([O-])c1ccc(COc2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)cc2)cc1	8872320	MQQPSSVVHZNFHT-VUTHCHCSSA-N	524.585	5.539	30	50	KKEA	
CCCCCC(=O)N1c2ccc(Cl)cc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1	53359632	CRVCAZUSXJBDTC-APYJYERMSA-N	563.525	8.483	30	50	KKEA	
FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	95707787	LYRJPHOHVRHNQH-UHFFFAOYSA-N	559.864	6.774	30	50	KKEA	in-vitro
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	100650417	DKCRBDOWUHAKJR-NRFANRHFSA-N	545.275	5.849	30	50	KKEA	
CCCCCCCCOc1cc2c3ccccc3c(=O)c3ccc4c5ccc6c(=O)c7ccccc7c7cc(OCCCCCCCC)c(c1c4c32)c5c67	150339475	LLPQZABTDLOYAL-UHFFFAOYSA-N	712.930	13.425	30	50	KKEA	
O=C1/C(=C/c2cc(I)cc(I)c2OCc2ccc(Cl)cc2Cl)S/C(=N\c2ccccc2)N1c1ccccc1	150391327	ZTJYDIFHZFWHJF-FTZKUKSXSA-N	783.256	9.590	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S	150445147	MOEZGIQGIJUTTH-FBCYGCLPSA-N	627.043	5.167	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc(Br)c1O	150456103	QPSUHMLPVOAMRW-UVDRRRQGSA-N	623.481	5.787	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150460308	PSQUSMYICFTOTI-UZGIXAGNSA-N	692.259	8.011	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@H](C)c1ccccc1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@H](C)c1ccccc1)C(=O)C(O)=C2C(C)C	150473904	QZMZXIWBPGRBOD-OTGXODOQSA-N	724.898	9.781	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)c(Br)c3N2)cc1	169683092	GGRKOBNKNQEBMI-JJXUHFIVSA-N	636.538	7.651	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1	245229412	XHNIYRRYQDMUPY-SKYMCVQSSA-N	589.688	6.435	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCC	1501017249	JBJSVLZKWGLXMO-QEPDVFMWSA-N	804.075	5.481	30	50	KKEA	
C=CCCC1(C(=O)N[C@H](CNC(=O)[C@H](C)CC=C)c2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1	1875295477	ZDOGYAFDEOFYIL-SHQCIBLASA-N	539.761	6.279	30	50	KKEA	
CC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(NC(=O)CN1CCN(C(=O)Cc3c[nH]c4ccccc34)CC1)c2C#N	2325873102	ZIIQMDMRLDIVLA-ZHACJKMWSA-N	590.753	5.600	30	50	KKEA	
CCCCCCCCCCCC/C=C/[C@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC	2332918112	SUBYBSQARMSYNW-BQLXOCHVSA-N	726.049	6.300	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	2757455	BDSWBTNIEWMAFE-KBMIEXCESA-N	526.427	5.009	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	2851081	DAOFISVKZWUARL-QFIPXVFZSA-N	542.503	5.393	30	50	KKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	8398329	KBGAHRBTLFMCMF-OAQYLSRUSA-N	551.153	5.530	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)s1	8405790	GLSBDVMMZAHHCD-FQEVSTJZSA-N	546.443	5.399	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC	85551948	KLFKZIQAIPDJCW-PXLJZGITSA-N	735.981	9.950	30	50	KKEA	endogenous,in-man
CCCCCCCCC[C@@H](CCCCCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12	100300770	KCSPZBFHFNHKIQ-NDEPHWFRSA-N	504.711	9.474	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	100650419	DKCRBDOWUHAKJR-OAQYLSRUSA-N	545.275	5.849	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OCCC)c(OCC)c2)cc1	100677311	NRJYWDYVPNQINZ-SANMLTNESA-N	608.713	6.387	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	100681175	ONQGCYXYUYTZLE-VAVYLYDRSA-N	551.680	6.200	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(=O)Cc3ccc(O)c(OC)c3)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCC	150345326	FNUXVHZLPOXMCA-WARQNWORSA-N	809.050	8.041	30	50	KKEA	in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150384579	CWDFQKGJCFRUKO-KEEVHDRGSA-N	640.571	6.721	30	50	KKEA	
O=C(O)c1ccc(C(=O)c2c3c(=O)n(-c4cccc(C(=O)/C=C/c5ccccc5)c4)c(=O)c3cc3c(=O)n(-c4cccc(C(=O)/C=C/c5ccccc5)c4)c(=O)c23)cc1	150416306	LPOGXZXMCHPKQA-GJHDBBOXSA-N	776.757	6.612	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	150441001	LFHNHTMPPNIDQL-NPJIAGGLSA-N	638.123	6.461	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457703	MKHIVYJSBDUFCO-DDLSXHCZSA-N	692.259	8.011	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12	169682520	HKOTWZKSAOCKEN-HLDCPKEWSA-N	582.863	8.748	30	50	KKEA	biogenic
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253502319	BVRXYKXINDXTNL-UCTDMVKESA-N	564.723	5.017	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C[C@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253503844	YABINOWRXLPITN-XMAVFLMYSA-N	573.734	5.231	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253505925	OADZSFPWAGMTDV-XIOYZJEHSA-N	703.020	11.526	30	50	KKEA	biogenic
C=CCCC[C@H](C(=O)NC[C@@H]1C[C@H](OC)CN1C(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl)c1ccccc1	1875294061	LTHRNDOALQOLFW-QMOZSOIISA-N	650.241	6.207	30	50	KKEA	
N#Cc1ccc(Cc2cnc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)s2)c(C(F)(F)F)c1	1875352883	SNLIUGLIIINICM-NRFANRHFSA-N	558.585	6.187	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(N(C)C)cc2)cc1	2030047	XKEMUEYVDIOLCB-JXSYCYSGSA-N	516.685	8.152	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2801806	DCUNCEZSPMDIPS-QFIPXVFZSA-N	531.527	5.393	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19858222	HMGRBYFAVRKIJP-SXSPYAJSSA-N	511.615	5.381	30	50	KKEA	
CCCCCC(=O)N1c2ccc(Cl)cc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1	53359634	CRVCAZUSXJBDTC-KCEHZKJRSA-N	563.525	8.483	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1	59706462	PPVCRBFDVMPTRO-HVIPQOSHSA-N	536.672	5.909	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	97950918	UVJZHMGXQWHNSF-QFIPXVFZSA-N	601.910	8.639	30	50	KKEA	
Cc1cc(-c2ccc(N/C=C3\C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(c5O)/C(=C/Nc5ccc(-c7ccc(N)c(C)c7)cc5C)C(=O)C(O)=C6C(C)C)c(O)c43)c(C)c2)ccc1N	150341850	KRZRWWYDZCUCEV-ZHEAWEGVSA-N	907.124	13.035	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)c(C)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	159440238	FLPUMUBDOSZEAH-WJTYMRCSSA-N	688.806	5.840	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OCCc5ccc6c(c5)CCO6)c3)CC(=O)O4)C2=O)cc1	217843584	HRNYGFBBXCOOHZ-ZTCOUNKMSA-N	590.628	6.317	30	50	KKEA	biogenic
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F	230032675	ZJEFGNCWTDJDHJ-FTBPSBKWSA-N	594.561	5.592	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCC)CCCC(=O)O	299817145	HADGPAWFBKHJNM-UFDIJAIZSA-N	536.882	11.112	30	50	KKEA	in-vitro
Cc1cc(-c2nn(-c3ccccc3)cc2CNc2oc(-c3ccc(Cl)cc3)nc2C#N)ccc1OCCC(C)C	1857799741	YFSGIPYQKNOABH-UHFFFAOYSA-N	552.078	8.065	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)[C@H](NC(=O)C2(CC=C)CN(C(=O)OC(C)(C)C)C2)C(C)C)c1	1875293773	BLRNHNBHOZTSJI-NOCHOARKSA-N	735.347	7.146	30	50	KKEA	
CCN=C(NCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1	2325836742	UELGKOUHBYNIJZ-OPAMFIHVSA-N	600.385	6.859	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	649425	PILXQKFXZCFMMT-VWLOTQADSA-N	526.427	5.568	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(C)ccc2C)cc1OC	1461002	XPKNBMLHBJAPMX-BNHRFMORSA-N	536.672	6.629	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Oc3ccccc3)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O	1895512	DRRCXDFPKLRZCQ-UHFFFAOYSA-N	524.667	7.387	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(Cl)cc2Cl)cc1	2927260	RBYVTKLESZCTFU-YKGWIAGDSA-N	562.493	7.150	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2F)c(C)c1	5919120	NFYUGKOCLDNTME-QFIPXVFZSA-N	538.597	5.647	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCCCC)cc2)cc1	16730006	JFCVCUSWCNPTDR-MHZLTWQESA-N	503.595	6.416	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	27546869	CDBYNNPHLRBDIF-AFJIDDCJSA-N	512.581	5.843	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	59706406	OSSKRQSOTDTIOW-XQJOSWFISA-N	564.726	6.689	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c(C)c1	97969104	NKGJHXOTQOSOLL-AREMUKBSSA-N	571.512	5.237	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100701902	URHYPPWYPWDNRB-OAQYLSRUSA-N	543.432	8.140	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12	101277979	IQMKPBFOEWWDIQ-FRSFCCSCSA-N	594.625	7.205	30	50	KKEA	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	106837184	VCNXFRWWANDUHA-JQAMDZJQSA-N	515.231	7.028	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	150343518	YFFIQXNTTVSKJC-JRTFMWKKSA-N	889.485	18.545	30	50	KKEA	endogenous,in-man
CCCC[C@@H](CC)CC1(C[C@H](CC)CCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	196160674	SMQUVDNJQVDOLI-LOYHVIPDSA-N	642.583	9.765	30	50	KKEA	in-vitro
C=CCSC1=N[C@H](c2ccc(OC)cc2)[C@@H]2C[C@H](C)C[C@@H]3[C@H](c4ccc(OC)cc4)c4ccc(O)c(O)c4O[C@@]23N1	245255470	IOTDTFACAVPCSM-CZIUHZJOSA-N	572.727	6.618	30	50	KKEA	
CCCC(=O)OCC(=O)[C@@]1(OC(=O)CCC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CCC)C[C@@]21C	253506169	QKTADHMUJJPNMQ-KMARKYGPSA-N	602.740	5.949	30	50	KKEA	
C[C@]12C=CC(=NOCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	253533470	LDEPIPTXRUTPCM-RGICWFSCSA-N	559.707	5.142	30	50	KKEA	biogenic
CC(=O)OC(C)(C)CC[C@@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C	254635239	YLLWVNGLWTVDBS-OJEWTGGISA-N	602.809	6.021	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@@H]4[C@@]23C)cc1	257358057	RKOMQWFKYAVNDX-NQZJTJOFSA-N	598.850	6.047	30	50	KKEA	
CCCCCCCCOc1c2cccc1Cc1cc(CC(=O)O)cc(c1O)Cc1cc(CC(=O)O)cc(c1O)Cc1cc(CC(=O)O)cc(c1O)C2	1775953758	IBFIZEPMBZIUDY-UHFFFAOYSA-N	710.820	7.101	30	50	KKEA	
N#Cc1ccc(Nc2cccc(C(=O)Nc3ccc(Oc4ccc(F)c(Br)c4)cc3)c2)cc1	1875359128	VLHITVITTHUDDX-UHFFFAOYSA-N	502.343	7.248	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	2757709	WCRWOJLDINGUOC-NBGIEHNGSA-N	526.496	6.107	30	50	KKEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C	2860936	QFJISWPUCMWUNS-UHFFFAOYSA-N	518.424	5.007	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(Cl)cc2)nc1C	5927775	WKLUHGOCNWUOCW-QFIPXVFZSA-N	553.036	5.938	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	6460379	HATHOCPLMFWNTF-VOCPSOEZSA-N	552.324	5.382	30	50	KKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1OC	9076156	WIXGCBZUNOXIMS-NDEPHWFRSA-N	517.025	6.814	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OCC)c2)cc1C	9086118	MIXHLUPJBLGYDZ-HHHXNRCGSA-N	516.594	5.452	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCCCC)cc2)cc1	16730009	JFCVCUSWCNPTDR-HHHXNRCGSA-N	503.595	6.416	30	50	KKEA	
CC[C@@H]1CCc2c(sc(/N=C/c3ccc(OC)c(OCc4ccc(C)cc4)c3)c2C(=O)NC2CC2)C1	18196209	HIBKBFZZDKIXCS-UHCIHMBKSA-N	502.680	6.802	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3cccs3)CC2=O)N1	35913038	PHSLRZRIHKCIII-IOKPGSKQSA-N	507.652	5.619	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC	100669482	MRCJHRJWKAXLPW-KMRXNPHXSA-N	539.632	5.416	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Br)cc2)nc1C	100680999	QKAMEWXTXKWXST-LJQANCHMSA-N	559.413	5.621	30	50	KKEA	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	150345923	JTMWOTXEVWLTTO-GOJHCVPOSA-N	883.437	17.873	30	50	KKEA	
C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4cccc(Oc5ccc(N6C(=O)c7ccc(C(=O)Nc8cccc(C#C)c8)cc7C6=O)cc5)c4)cc2)C3=O)c1	150360228	HEOMNPCLTZIPJU-UHFFFAOYSA-N	838.832	9.340	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	150371630	GZZYBPSYMRMTJW-YUDMOGFUSA-N	997.669	21.218	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1ccccc1	169816865	ZDMXMUVTQWLRLH-UHFFFAOYSA-N	781.512	19.786	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2cccc3ccccc23)[C@H](C(=O)c2cccc3ccccc23)[C@H]1c1cccc(Br)c1	248320443	SIGNMOLMUMXFTJ-ATHHFPRDSA-N	787.548	10.249	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)C(=O)O	255976766	HMMGKOVEOFBCAU-SJIMEPLPSA-N	512.731	6.839	30	50	KKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	649394	SNVASHWPXMFTJZ-XMMPIXPASA-N	546.845	5.831	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	2771913	WMLBLQLKRWQXID-NSYGIPOTSA-N	590.898	5.758	30	50	KKEA	
N#C[C@@H](c1cccc2ccccc12)[C@@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	4546736	HDORPSOLFSLMLB-KYJUHHDHSA-N	504.427	8.419	30	50	KKEA	
CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(OC)cc3OC)cc(C(F)(F)F)c2C#N)c(C#N)c1C	6378754	QPVQOAVIJZRSLY-UHFFFAOYSA-N	590.605	5.805	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8450857	GZCRGCDQYGNXMM-GPNASLBKSA-N	523.633	7.384	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	9600810	XFHJHCYKLAVHCL-PIKZIKFNSA-N	524.057	6.451	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1	29747955	BEOFNPMJUXRYNE-JCOAXYOVSA-N	568.626	5.441	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	59835544	WDINUCGUCYAZPN-JYRCXFKTSA-N	531.565	5.696	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC	85546485	SNKAWJBJQDLSFF-PKSSMFHRSA-O	787.137	12.356	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC	94437910	BPHQZTVXXXJVHI-AJQTZOPKSA-N	666.874	8.330	30	50	KKEA	metabolite,world
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	97950701	ROJGWQZSTVVIEP-OAHLLOKOSA-N	503.721	5.909	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCc1ccccc1	100675226	SHROJGZFWVNOTL-NDEPHWFRSA-N	527.548	6.093	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C)/C(=N/NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccc(OC)c(OC)c1	102313134	LFEXHROGJGORGJ-NWBJSICCSA-N	617.853	7.455	30	50	KKEA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1OCCc1ccc2c(c1)CCO2	253405695	IKNIQWSXJGDUNE-WYDFGVIMSA-N	550.563	5.902	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)Oc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	409414596	XVECFOKIKQREAO-LWULPYQPSA-N	522.839	10.617	30	50	KKEA	
FC(F)(F)c1cc(NC(=S)N[C@@H](c2ccccc2)[C@@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc(C(F)(F)F)c1	642771827	IUKNKFBADHHIQJ-UIOOFZCWSA-N	754.666	10.517	30	50	KKEA	
O=C(NC(=O)c1cccc(OC(F)(F)C(F)F)c1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1	2192758	RQHMZSBDLQOIMC-UHFFFAOYSA-N	508.375	5.423	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1	2751937	WFFMAQNGJYKAFE-XMMPIXPASA-N	530.846	6.213	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)sc2c1CCCC2	2756508	OODAWVXUHZKNGA-RDJZCZTQSA-N	584.849	7.024	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(F)cc2)cc1OC	2788549	YYJNCXIYHAURDF-MMTVBGGISA-N	505.586	5.690	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	4046879	VZYHJVWPCSXMQG-PWUYWRBVSA-N	502.655	5.474	30	50	KKEA	
CCOC(=O)N1C/C(=C\c2c3ccccc3cc3ccccc23)C(=O)/C(=C/c2c3ccccc3cc3ccccc23)C1	4547546	PDJFHSOITXHVCC-VFIVCBTMSA-N	547.654	8.808	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2F)c(C)c1	5919051	MAFHSWYDPNZOLU-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC	59776067	DROUPNZUCHQSOF-UHFFFAOYSA-N	535.453	5.300	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100553077	RAWDPXMZHWCKKX-XYFQYJLHSA-N	537.656	6.589	30	50	KKEA	
COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344948	BEMDXQXSHVUENL-IQTVPXELSA-N	760.825	6.701	30	50	KKEA	in-vitro
COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1	150362304	RSXCECLBGWCAHQ-WCMJOSRZSA-N	643.797	8.455	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445789	JETAQCNSEVDWLS-VXJPNWOUSA-N	662.233	7.858	30	50	KKEA	
COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)cc2OC)cc1	217760526	VEWJFSBCPVJMIQ-QFIPXVFZSA-N	500.547	5.635	30	50	KKEA	biogenic
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(OCc2ccccc2)c1	239378231	OLEOOCSRPJRCNO-XYSSXJSASA-N	581.709	6.986	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253499632	LQEPAKNLJUMKSY-VVBSUXKZSA-N	500.877	10.381	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	2757960	MJQQIMJHCHDHRC-OGVWKLGRSA-N	597.664	5.613	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355221	HJEJVGHMGKXDLQ-DEOSSOPVSA-N	562.644	5.683	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	5355491	YWLRICMRSYUURU-DEOSSOPVSA-N	619.493	6.966	30	50	KKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	5950078	DCEWQILGIJZSJN-HRFSGMKKSA-N	529.731	6.818	30	50	KKEA	
COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c4)c3n2)cc1	8454750	WHOSJYIFRZHVIE-UHFFFAOYSA-N	622.444	6.815	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccc(O)c2)cc1OC	9599409	VVLUHOHDBHLQKR-SMSORMJASA-N	524.617	5.718	30	50	KKEA	
CCOC(=O)c1ccc(Nc2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)cc1	95100407	VVKWLQFIVPFYBR-UHFFFAOYSA-N	680.290	7.641	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557287	VJUKUZJRVPGNJL-SOKVYYICSA-N	540.443	6.570	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100559599	YLDRQZWRUAOEIV-FKAPRUDGSA-N	541.091	6.554	30	50	KKEA	
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC	150343468	IZTDYXKTXNJHMQ-UHFFFAOYSA-N	933.582	19.939	30	50	KKEA	endogenous,in-man
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)c5ccc(-c6cc(Cl)cc(Cl)c6)s5)CC4)cccc3C2=O)C(=O)N1	2325899122	POHDUSRHBQBHJW-RUZDIDTESA-N	606.531	5.387	30	50	KKEA	
Cc1cccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2c2cccc(C)c2)c1	1750672	PNUKFXJJEIZPGJ-IJODWYDQSA-N	504.409	6.197	30	50	KKEA	
COc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(Cl)cc3)nc(C)c2C(=O)Nc2ccccc2)cc1	2054271	BEDKECNLMDXMMS-UHFFFAOYSA-N	528.033	6.818	30	50	KKEA	
N#Cc1c(NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)sc2c1CCCCCCCCCC2	2112320	YGZABQPANUEDSV-UHFFFAOYSA-N	551.550	8.433	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4112765	WIYVQIUCFPXCLE-WHLCRQNOSA-N	596.518	6.409	30	50	KKEA	
Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1	16923203	FLDBNMYJUMAXDQ-TURZUDJPSA-N	519.648	5.656	30	50	KKEA	in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C	24081421	BYCZJOZITKBBHL-XMMPIXPASA-N	527.459	5.242	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	33358370	JGPIOYZQRYJONS-NGQVCNFZSA-N	538.600	5.751	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C	100677192	IKVFFZMNHYIOOA-SFHVURJKSA-N	535.380	5.775	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150484749	BXDWTPNMTWWBIQ-CJJGVWJISA-N	634.135	6.446	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	245189290	MEXQRXXROOSHGK-KMQCWCMESA-N	950.120	11.001	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2C)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1C	248289388	JFLNVJYZFUGLFX-DIKHQHBXSA-N	626.580	8.341	30	50	KKEA	
COc1ccc(C=Nc2cccc(C3=NN(c4ccccc4)[C@H](c4ccc(Br)cc4)C3)c2)cc1	252677869	AIKLOCPDGOFHGR-LJAQVGFWSA-N	510.435	7.564	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCCCC	263614348	HOOJDMQIUTXSPU-RHPAUOISSA-N	643.931	10.236	30	50	KKEA	in-vitro
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	409414539	WXDLBYTWLXNNTA-HVJGMIABSA-N	524.874	10.588	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595874	JAYNPMHTTQCITP-FSCSNSASSA-N	675.134	5.820	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	888089279	SDLLZQLFPYRLFM-YLVLETGVSA-N	610.999	5.397	30	50	KKEA	
C#CCCCC1(CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC)N=N1	1501018188	MZZDOXWHMLEPLR-FZMBPTIQSA-O	769.038	10.405	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	708173	XZBTYVFFSUNBPD-FPTDNZKUSA-N	532.818	5.351	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccc(OC)c(OC)c2)cc1	1303166	LYYYXIWLMVGEQO-VKGTZQKMSA-N	552.549	6.175	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nc2scc(-c3ccc(F)cc3)c2c1=O	1895062	HQDMESDWFYXAJX-UHFFFAOYSA-N	583.732	6.298	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	2062036	YPKRIIQTVRPBLZ-XMMPIXPASA-N	556.453	5.390	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccsc2)cc1OC	13081086	NAILFDFOMGCLEV-PIKZIKFNSA-N	514.647	6.074	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCC	85587878	FWVDYZZBQLRRDU-XSXRAWBPSA-N	724.011	5.654	30	50	KKEA	endogenous,in-man
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1	97966898	DGXCQHQFGBQNHU-PGUFJCEWSA-N	618.730	6.667	30	50	KKEA	
CCCCCCCCN(CCO)C(=O)Nc1ccc(C)c(NC(=O)N(CCO)CCCCCCCC)c1	100730587	JNOXSPDUANRVRJ-UHFFFAOYSA-N	520.759	6.368	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccccc3)n2C)c1	100813209	PETRIQDKPCGWBP-UHFFFAOYSA-N	553.813	8.066	30	50	KKEA	
O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F	100902700	YSNDCEYCDNOTJU-UHFFFAOYSA-N	539.351	6.547	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457403	GOTFXUMMRMZYHF-QBCYBHDASA-N	641.771	6.744	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O	150521586	HBMNNYDGLOJVEF-OSPAZUARSA-N	641.717	6.012	30	50	KKEA	
CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Sc2nnnn2-c2ccccc2)c2ccccc2c1O	150615368	RQJVRTHWJHBYOM-UHFFFAOYSA-N	651.877	10.005	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)O[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC	252452365	DUGGFXFHRQSRIJ-XHWSMBTFSA-N	543.660	6.039	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	253503101	DUFLDRKJKWPJLH-HOGSETOJSA-N	570.771	5.692	30	50	KKEA	
CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H](/C(C)=C/C(C)C)[C@H]1C	936069370	YZBLFMPOMVTDJY-LIULNNQGSA-N	639.830	5.729	30	50	KKEA	
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4cccc(OCC(C)C)c4)nc4ccccc34)c2C#N)cc1	2108302	HNVQLEBTZWFSNR-HSZRJFAPSA-N	573.762	9.611	30	50	KKEA	
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)c1	2866404	OLQNLCUNDIYYFX-OAHLLOKOSA-N	512.657	5.569	30	50	KKEA	
C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	8424812	LWVQKLSGQCWQNY-WLJFKGHSSA-N	652.792	5.542	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19848737	XLUZFRMFDZZCMI-PWUYWRBVSA-N	508.574	5.742	30	50	KKEA	
O=C(Nc1c(Oc2ccccc2)c(NC(=O)C(F)(F)F)c(Oc2ccccc2)c(NC(=O)C(F)(F)F)c1Oc1ccccc1)C(F)(F)F	33354786	OZFXWRGZAPSFPE-UHFFFAOYSA-N	687.471	8.566	30	50	KKEA	
COc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1	150347864	IGSZIUAPWUQEJL-LGJNPRDNSA-N	708.258	5.931	30	50	KKEA	
O=c1[nH]c2ccc(Nc3nc4nonc4nc3N/N=C/c3cc(I)cc(I)c3OCc3ccc(Cl)cc3Cl)cc2[nH]1	150358170	ANWUZBLJQPVLBT-OOEWDAAOSA-N	814.169	6.467	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150401366	YMVLZIVZGIELPG-WHLCRQNOSA-N	646.600	6.229	30	50	KKEA	
N#C[C@]1(c2ccccc2)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2cccc3ccccc23)[C@@H](C(=O)c2cccc3ccccc23)[C@@H]1c1ccc(Cl)cc1	150493402	FWXHKDJIPNDTJT-WPWWRBIVSA-N	702.681	11.419	30	50	KKEA	
C=C([C@@H](CO)[C@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831817	UUFNETIPIFQGMF-FOGRTQFGSA-N	653.656	7.037	30	50	KKEA	
ClC(Cl)(Cl)[C@H]1O[B-]2(c3ccccc3)O[C@@H](C(Cl)(Cl)Cl)P1[C@H](C(Cl)(Cl)Cl)O2	195785997	CVDWNXLDXXFNSL-YYCAIKLDSA-N	561.056	6.480	30	50	KKEA	
COc1cc([C@H]2C(C(=O)O[C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC	252452362	DUGGFXFHRQSRIJ-CDIPZJRRSA-N	543.660	6.039	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496474	ISKUBHYPLQMTBH-ZDPULCHCSA-N	943.099	8.954	30	50	KKEA	endogenous,in-man
C=CCNC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)sc2c1CCCC2	1857798662	USPAUAIFTQYRLZ-SVBPBHIXSA-N	594.781	7.235	30	50	KKEA	
C=CCn1c(NC(=O)c2ccccc2Cl)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21	636011	NVZHLUAVEQQHCX-UHFFFAOYSA-N	502.983	5.509	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1	1111140	ZBHHUQMYGXTWTB-JRPXNJEYSA-N	542.607	5.852	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@H](C)NC(=O)c1cccs1	1123275	CEVUFJUDHZNKDT-LBPRGKRZSA-N	529.997	5.420	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC	4081682	IWMJWWNRHGYHOW-PVAZPRTOSA-N	518.613	7.476	30	50	KKEA	in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C	9045207	XLEHWOBBEISREA-LJAQVGFWSA-N	528.649	5.962	30	50	KKEA	
COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2N1	12845620	PPCZDQMMNHULRJ-YLJYHZDGSA-N	501.534	5.616	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCC(=O)Nc1ccc(F)cc1	16732296	PPNKCEMEKVGAAE-UHFFFAOYSA-N	510.310	6.271	30	50	KKEA	
CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	97972482	NOEWVZWKWVGZJG-FNSZEXNBSA-N	626.908	6.050	30	50	KKEA	in-vitro
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100557465	FMTVNPGDULBHRC-QYBDOPJKSA-N	620.993	6.865	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(Oc2ccccc2)c1	100673950	RFTHGYVUIMIHLJ-SATCGAIXSA-N	581.665	6.201	30	50	KKEA	
O=C(Cc1ccccc1)ON[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl	104264020	JHJSESOUCCBXPN-MHZLTWQESA-N	540.874	6.982	30	50	KKEA	
CCSC(=N\c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1	136553452	QREJWBFICSGBRO-HFHOATTJSA-N	519.699	8.497	30	50	KKEA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(OCc4ccccc4C#N)cc3Br)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	150364227	DBTRHCZLBQNKOC-NNLKDUFCSA-N	786.704	7.319	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1	150422257	LLZXFOFHTIFZMK-QMWVLESOSA-N	642.774	7.468	30	50	KKEA	
CCCC[C@H](CC)Cn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21	169990085	GSIDPIRTFOJNFV-QFIPXVFZSA-N	531.355	6.609	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(OC(C)=O)c(OC(C)=O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253522785	RLTNPSUYHTVNOC-YNWLCPQZSA-N	730.983	9.683	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533410	JWCOSNOSGWGQBB-QYXZUYCASA-N	520.670	5.542	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	685933533	CWORGUZKWFZGAH-BEGHFLLBSA-N	859.415	17.541	30	50	KKEA	endogenous,in-man
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc(-c5cccnc5)[nH]c4c3)C[C@@H]1C)C2=O	888089864	LJZTYACDXBOADE-POXGOYDTSA-N	530.968	5.214	30	50	KKEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@]2(C)CCCN(C(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)c1	1776004602	MKEJCAIFNISXHD-FZNHDDJXSA-N	713.341	6.816	30	50	KKEA	
N#Cc1ccc(N2CCC[C@H](NC(=O)Nc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)C2)c(F)c1	2325877966	ABEHBERZYDTFSJ-QFIPXVFZSA-N	540.521	6.151	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	1427578	PZSMYODEBVBLBO-MRDQGFSESA-N	519.022	6.131	30	50	KKEA	
CCOC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)sc2c1CC[C@H](C)C2	2806858	KUKGFDRWVLECJW-ZDUSSCGKSA-N	549.596	6.326	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc12	2927645	XPDOTZOSMMGQHT-JHOBJCJYSA-N	511.618	5.790	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCCCCCCCC	71788531	YQDJMFFVPVZWNK-DHUJRADRSA-N	540.958	11.343	30	50	KKEA	in-vitro
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC	85557560	GPWHCUUIQMGELX-VHQDNGOZSA-O	731.029	10.796	30	50	KKEA	endogenous,in-man
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)ccc1OCc1ccccc1	97969539	QXGMBVKEQSYXEV-GDLZYMKVSA-N	605.529	5.637	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1[C@@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1	100660267	MAJBDWQUVDTCDL-ADZFYQLHSA-N	616.760	10.228	30	50	KKEA	
CCCC1(C)C(=O)/C=C\C(=O)C2(CCCCC2)C(=O)/C=C\C(=O)C(C)(CCC)C(=O)/C=C\C(=O)C2(CCCCC2)C(=O)/C=C\C1=O	100661503	QZLYEQZTOOMESK-GXAJPARISA-N	632.794	6.291	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C	100681454	AAEYXLFITXASEB-QFIPXVFZSA-N	554.596	5.266	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	100789062	UBLUYRQDDRDIHM-IZHYLOQSSA-N	537.707	5.612	30	50	KKEA	
CCCCCCCCCCCCCCOc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1	101022729	NVIKMCIJYLCBPE-UHFFFAOYSA-N	523.747	7.473	30	50	KKEA	
CCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118918028	BKCYYMDZDGYUTL-ITVWNSKRSA-N	542.958	11.695	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N\c3cccc4ccccc34)c2)C1=O	150395655	UDPQAORAMQWESB-BAOCTOCCSA-N	894.816	14.426	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150400395	JCHJDZDRCWEQQN-GHRAFVERSA-N	648.550	6.589	30	50	KKEA	
COC(=O)c1ccc(NC(=O)CCCC(=O)OC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Br)cc2)cc1	150436421	BZJHFXUBCREATC-SXBRIOAWSA-N	642.419	5.221	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150453780	PFKKDRXKPJAABF-JBODOUGHSA-N	637.508	6.121	30	50	KKEA	
C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@H]21	253387665	SEOJRLKLAQEBSW-FOWZFJDZSA-N	631.898	7.386	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O	253501574	IAIZGBXRIOZYIU-DUXRFAPNSA-N	544.530	6.011	30	50	KKEA	biogenic
CC1(C)O[C@@H]([C@@H]2OC2(C)C)O[C@@H]2[C@@H]1OC1=CC[C@]3(C)[C@]4(C)c5[nH]c6cc(C[C@H]7OC7(C)C)ccc6c5C[C@H]4CC[C@]3(O)[C@@]13O[C@H]23	2332918139	JAJILCBSFVONOC-OAAAAFCQSA-N	617.783	5.371	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	674203	FJUMWPFHGOCJKP-ACSYHNTCSA-N	513.550	5.533	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	2532203	CXIYRMBCSJXGEF-UXHLAJHPSA-N	513.550	5.585	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2771766	IZBJYMSIRNXXOS-KBMIEXCESA-N	527.042	5.906	30	50	KKEA	
Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl	2905546	FQOXHXGDAKQFDI-SFHVURJKSA-N	501.892	5.220	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4048091	FDIIONJIMGJBCA-AYWVHJORSA-N	516.682	6.102	30	50	KKEA	
N#C[C@H](c1cccc2ccccc12)[C@@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	4546754	HDORPSOLFSLMLB-XZWHSSHBSA-N	504.427	8.419	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	8437535	OIWCYIUQAVBPGV-DAQGAKHBSA-N	762.019	10.506	30	50	KKEA	endogenous,in-man
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	8440118	SEDHYIFVHXUKLC-NSYGIPOTSA-N	590.898	5.758	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC	59657416	NKBWPOSQERPBFI-UHFFFAOYSA-N	536.970	13.053	30	50	KKEA	in-vitro
C=C1[C@@H](C/C=C(\C)CCC2OCCO2)CC[C@H](C)[C@@]1(C)CC[C@H](C(=O)OC(C)(C)C)P(=O)(OCC)OCC	102319186	GXVATSAVAREUFY-PURCFVQSSA-N	556.721	7.841	30	50	KKEA	
CCCCCCCCCCC(CCCCCCCCCC)(COS(C)(=O)=O)COS(C)(=O)=O	102999267	DRZBUVHAEIRGQO-UHFFFAOYSA-N	512.819	6.987	30	50	KKEA	
CCOC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344538	XYGOQNSELKBBSL-JHYUDYDFSA-N	690.143	7.260	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C	150458629	TVJYVSLHHKCCKS-VEZPTTSMSA-N	654.741	6.715	30	50	KKEA	
CCCCCCN(CCCCCC)C1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	245226057	GTJPHZMORIYVET-QPTTZKJHSA-N	879.101	7.421	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)(c2ccccc2)CCO1	253505889	NOHWWZMHQYUGPB-VBMXRKRDSA-N	675.863	5.354	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017403	WBOZIXHPUPAOIA-HJBCWPNNSA-N	810.255	10.284	30	50	KKEA	
CCCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)CC)C3	2325853258	JUNYTZRZTCLLJE-INIZCTEOSA-N	522.700	5.321	30	50	KKEA	
CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	2556955	FYNXDGNCEBQLGC-LQWPWIHBSA-N	546.840	9.137	30	50	KKEA	in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC	2771777	SHNSKOAMUYIQTO-HRFSGMKKSA-N	507.652	5.362	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	9781946	RYMGNYYRSYEQJK-HLADLETHSA-N	532.681	5.483	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	12416281	VEMVMQGEMHQTFH-MYUZEXMDSA-N	500.620	5.766	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	20324268	ZWACNLIJRQNJHX-YIGJPRQDSA-N	512.400	5.126	30	50	KKEA	
Cc1c(Cc2ccccc2)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	59641019	XCWFZTLPZAUNTK-UHFFFAOYSA-N	547.706	7.170	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	85562417	SDEURMLKLAEUAY-JFSPZUDSSA-O	899.353	15.477	30	50	KKEA	endogenous,in-man
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCc1ccccc1F	100214869	UCYXHVPHLMJVKY-VWLOTQADSA-N	533.983	6.198	30	50	KKEA	
O=P(Oc1ccccc1)(Oc1ccccc1)O[C@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	100293507	VNNUFIPWIHOZBX-AUSIDOKSSA-N	586.343	8.205	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100669840	JFCLPWQIYVKUMZ-PIIWDFAUSA-N	546.545	6.434	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(Br)c1	100690377	ANWOKUZHLLLICN-IBVKSMDESA-N	556.522	6.116	30	50	KKEA	
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150343703	QBBJBWKVSJWYQK-UHFFFAOYSA-N	664.143	7.919	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)C(C)C)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150353434	TXZRTLKYXTXDQF-PBRWWWDFSA-N	799.906	7.812	30	50	KKEA	
O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1	150421748	VTOBPQBJDYLOMN-POTDNYQPSA-N	632.308	5.590	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCC(C)C	238950488	YJPKKOIEKGFSNF-RRBBIIPZSA-N	535.637	5.201	30	50	KKEA	
COc1cc(/C=C2/C(=O)c3cccc(Br)c3[C@@H]2C)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	2325833724	RCINLFMPPRUYBV-MMTNMYCKSA-N	602.485	5.656	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1	1461078	GHMDXZNDOATLDF-JRPXNJEYSA-N	540.616	5.418	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(CC(C)C)cc4)c3C#N)c3ccccc3n2)o1	2111843	OHLUQUZPMHCVBZ-UHFFFAOYSA-N	505.643	8.163	30	50	KKEA	
O=C(C(=O)[C@H](c1ccccc1)[C@@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1	2518995	GJTHMHRZFIJUGA-GJJQDPDKSA-N	532.639	7.816	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC	4081676	IWMJWWNRHGYHOW-WYOOIXGGSA-N	518.613	7.476	30	50	KKEA	in-vitro
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccc(F)cc2)cc1	8444543	LHVCUCBFYKJEEH-FWUCURJTSA-N	508.637	7.434	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1OC	12413090	SNZRSYCQYKRFIZ-BATDWUPUSA-N	519.594	5.606	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16731739	MQKGIMDVVMMBAX-RUZDIDTESA-N	509.530	5.393	30	50	KKEA	
O=C(N1CCCCC1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576199	NAAVGJAQOMZPSW-IONNQARKSA-N	563.204	5.872	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC	100503805	IFLDFHHUUCVKNJ-UHFFFAOYSA-N	508.916	12.272	30	50	KKEA	
CCCCCCCCCCCCCCCCN([C@H](C)c1ccccc1)S(=O)(=O)c1ccc(OC)c(N)c1	100969474	DSITWRGADKLGLJ-HHHXNRCGSA-N	530.819	8.511	30	50	KKEA	
CC1(C)[C@@H](N(O)C(=O)Nc2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C(=O)N1Cc1cccc(C(F)(F)F)c1	150413173	LTADMUNPSAKPHW-JOCHJYFZSA-N	634.499	8.213	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150459274	YBMJJZDVKGQPTH-AYWGPLOBSA-N	625.453	5.179	30	50	KKEA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)ccc1OCCc1ccc2c(c1)CCO2	253404323	HUCONLQHAVCMHI-KJTWNORHSA-N	560.602	6.309	30	50	KKEA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CC[C@H](OC(C)=O)C(C)C)CC[C@H]32)C1	257349882	SASAMZMYJXSBKL-YBUGPTPLSA-N	500.720	6.680	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2cc(OC)ccc2OC)N(Cc2ccc(OC)cc2)C(=O)N[C@@H]1c1ccc(C(C)(C)C(F)(F)F)cc1	2325838404	NRDJVCGNOVNZOS-MUUNZHRXSA-N	640.655	6.362	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	1202526	LIHYXEHTTMJYSB-WVXBCFDCSA-N	544.047	6.202	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(C)cc2)cc1OC	9598287	UBTLGXDPHRRRRM-XJFCNFDWSA-N	522.645	6.321	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(OC)c2)nc1C	16730400	BLQRDTNGJOYDJA-NRFANRHFSA-N	522.554	5.033	30	50	KKEA	
CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC	95912877	QZNIVVAKPLIDJX-BSLJDOEJSA-N	844.269	8.450	30	50	KKEA	biogenic,in-vitro
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S	100872058	HXFYPKOIKCKJTD-IZHYLOQSSA-N	521.708	5.912	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1ccc(OCC)cc1	230041086	FRCBYUUYHAFMRP-JWZKTCGFSA-N	533.621	5.996	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21	248063145	QKQNOFCJKOGRRS-LEWVKQBFSA-N	600.513	5.847	30	50	KKEA	
COc1cc(Br)cc(/C=N/C[C@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)c1O	253498215	TVDJZFBATLLPAM-JGFVMHRVSA-N	518.536	6.746	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253505662	LIUMDNGTEHFECW-CCUXARCSSA-N	670.928	8.005	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(Nc2cc(C)cc(C)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254398211	JDROVILSLYQZDJ-LBOAHQAISA-N	953.482	7.854	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596197	OIMKULOWFRRBBX-HQVQGBSDSA-N	818.320	5.319	30	50	KKEA	biogenic
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525142	SLEOSPFLNGKQLW-HDVFAKJHSA-N	592.908	11.469	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]3c2cccnc2)cc1	718157	MGPZATPNNPHAPT-NHRFMIRVSA-N	591.664	6.330	30	50	KKEA	
COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(Br)c(OC)c1OC	1186960	WDUZTMCWTIJANI-QHCPKHFHSA-N	515.448	6.314	30	50	KKEA	
Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1C	8855028	VKOJMTVWLGMEGV-OPEKNORGSA-N	504.894	5.641	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	19889759	HLYIOLBXWMWQFF-NRFANRHFSA-N	500.824	5.740	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1	20171593	OBJGKHCFPASYGR-MUUNZHRXSA-N	514.622	5.200	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	100558067	OBICSDQEKAZEQJ-BNHRFMORSA-N	569.654	5.783	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	100561764	NHSDRWCENVXPMA-UBOZLPQGSA-N	586.128	7.285	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OCC)cc2)cc1	100681022	MVHIQVMWWQXIGO-XMMPIXPASA-N	564.660	5.989	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S	100873096	PZQBOEPHCOCOLI-TZHWMEPESA-N	603.898	9.696	30	50	KKEA	
COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCc1ccccc1C#N	150609899	NGBZERBWVOBZDT-FMCGGJTJSA-N	627.416	5.895	30	50	KKEA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	252679921	SXYJPNIYEIALIO-BWYFLFFXSA-N	506.662	5.184	30	50	KKEA	biogenic
C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@H]21	253387670	SEOJRLKLAQEBSW-NGEGMAJUSA-N	631.898	7.386	30	50	KKEA	biogenic
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@@]6(C)[C@H]5CC[C@@]14C)[N+](C)(C)CC3)OCO2	254291483	CDHUCXPFLWLMDT-LPXXDQEESA-N	550.760	5.997	30	50	KKEA	
CCOc1cc(C#N)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)cc1OCC	1421118	IKCPFWJKOREEPR-UHFFFAOYSA-N	526.442	5.089	30	50	KKEA	
O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12	2781987	UCRIUEBBPCGFSP-UHFFFAOYSA-N	542.346	5.201	30	50	KKEA	
N#Cc1ccc(Oc2ccc(C3(c4ccc(Oc5cccc(C#N)c5C#N)cc4)c4ccccc4-c4ccccc43)cc2)cc1C#N	4577178	QFPPADYDTXDCJI-UHFFFAOYSA-N	602.653	9.121	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97950744	ZQVVRJGDVCIAFK-OAQYLSRUSA-N	518.784	8.919	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	97950913	SFMCAWMYBVZZBK-JOCHJYFZSA-N	557.459	8.530	30	50	KKEA	
CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)ccc1OCC(=O)Nc1ccccc1OC	101139118	PBLSRPKYVCDEGV-JGCGQSQUSA-N	593.705	5.924	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC[C@H](C)OC(=O)CCCCCCCCCCCCCCC	137717527	XUURJMJXATZVHU-UMSFTDKQSA-N	566.952	11.814	30	50	KKEA	
CC1=C/C(=N/c2nc(/N=C3\C=C[C@@H](/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)C(C)=C3)nc(NCCO)n2)C=C[C@@H]1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1	169722586	ZXRHQGNCGWTZTB-LRAIOZFRSA-N	979.026	6.051	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21	226074594	BMNOFCPGILAWEY-UHFFFAOYSA-N	534.744	7.862	30	50	KKEA	
ClC(Cl)(Cl)[C@H]1O[B-]2(c3ccccc3)O[C@H](C(Cl)(Cl)Cl)P1[C@@H](C(Cl)(Cl)Cl)O2	226863822	CVDWNXLDXXFNSL-KXHLQWJZSA-N	561.056	6.480	30	50	KKEA	
CC[C@@H](C)[C@H](NC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	822645993	NJGLYXNVJFEDQT-YHYPACTBSA-N	818.320	5.319	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)C[C@H]1C)C2=O	824567449	SFHPECQEZWIQMP-NDHGSNPTSA-N	549.885	5.401	30	50	KKEA	biogenic
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@@]12C	1857741710	KOUIOTCBGZWINU-BSWVXULRSA-N	546.489	6.985	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(OC)cc1	18172574	NTILTAXXHDKBHE-OGVWKLGRSA-N	508.662	7.485	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(F)cc1	33354988	CDXRSUQFAPYXKQ-BIYCFNCWSA-N	652.641	6.380	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1	100693429	IRIGEYLWPIVNCD-VWLOTQADSA-N	555.052	8.534	30	50	KKEA	
O=C(Nc1cccc2ccccc12)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100702170	TWRRPBYPNYEXRH-UHFFFAOYSA-N	519.257	7.127	30	50	KKEA	
CCCCCCCCCC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)CCCCCCCCC	101011247	JUPMBELGCNFJGZ-UHFFFAOYSA-N	514.905	7.292	30	50	KKEA	
CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	146261109	GMWIWVUTMCBDSP-JXXPSAROSA-N	535.898	9.339	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	169623450	SJWUGKDDADDDHD-BIUCBCRNSA-N	803.307	15.981	30	50	KKEA	
CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C	200610260	ADMPYRNBAYKWOL-UHFFFAOYSA-N	534.468	8.180	30	50	KKEA	
C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1	253376843	VEIQGRGIBARXFE-FUABUCQOSA-N	558.659	6.295	30	50	KKEA	
COc1ccc(O)c(C=Nc2ccc(Nc3cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c3Nc3ccc(C)cc3)cc2)c1	254292529	MKDJIQUMPXGSBI-UHFFFAOYSA-N	700.589	8.419	30	50	KKEA	
COc1ccc(CCNC(=O)C[C@H](C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(O)c(OC)c2)cc1	824664752	LQWQWCKYYVQVHN-GELZDRRZSA-N	666.123	5.348	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	861489	PCNVRXKFYOQXIS-JRPXNJEYSA-N	561.675	5.959	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460979	MNRABOZNVIBHCU-ROTAYESASA-N	570.642	5.427	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nsc1SCC(=O)Nc1ccc(Cl)cc1	2268123	TZNZETRZVDYPQC-UHFFFAOYSA-N	509.465	5.783	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)nc1C	8987915	CZBSWVLDYNGBSM-QGZVFWFLSA-N	503.363	5.328	30	50	KKEA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N/Nc1c(F)c(F)cc(F)c1F)c1ccc(Cl)cc1	15722566	MMKPBHYDMMSDLH-AKAIIQJUSA-N	508.855	6.032	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(NC(=O)c2ccccc2)cc1	59616690	TXYBVJDRTWHYPU-UHFFFAOYSA-N	534.041	5.776	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	85556566	MHUWZNTUIIFHAS-DSSVUWSHSA-N	700.979	11.626	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97950931	NFHCOPUJULVMHB-JOCHJYFZSA-N	591.904	9.184	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(C)cc2)nc1C	97966935	YSXGXWWJIBTCAX-MHZLTWQESA-N	582.678	6.607	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	101500836	PTYMOIWIZBUHBI-UBOZLPQGSA-N	548.082	7.641	30	50	KKEA	
Oc1c(I)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1	150347901	NEWNVXQDEIMJIR-YSURURNPSA-N	645.032	6.923	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150445411	JXVYXVFWMZFTCT-RWMNMRIUSA-N	657.814	7.276	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1	150463208	RFPIPEUKSBZXFL-TVKWNQJWSA-N	641.815	7.658	30	50	KKEA	
CCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCCCCCCC)s4)s3)s2)s1	196743263	OWLUEDGBXMVFNL-UHFFFAOYSA-N	667.172	15.860	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	245229213	QKCSXRVQBKKBGD-IRPXJGOYSA-N	756.318	9.249	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21	245247805	XSZSFZKPYAXJIB-KWWFCQITSA-N	557.444	5.781	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCC/N=C/[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501848	FXOWIGCIDJMTMG-RWHZJYIESA-N	861.130	5.334	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443491	WAZYOPXVZNDYCZ-VJDHEZKTSA-N	712.148	5.062	30	50	KKEA	
CCCCCCCC[C@H](CCCCCC)COc1cc(C=O)c(OC[C@@H](CCCCCC)CCCCCCCC)cc1C=O	1857795603	GPYQZWKAYHPBRF-ZPGRZCPFSA-N	614.996	12.744	30	50	KKEA	
C=C(C)CNC(=O)[C@@H]([C@@H]1CC[C@H]1C(=O)OC)N(C(=O)c1cc(Cl)cc([N+](=O)[O-])c1)c1cc(C)ccc1OC(C)(C)C	2325839157	KOOLOJFSZXDJMW-JQYIIUTOSA-N	586.085	5.641	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	708016	CKODWWPLGXLAEV-JMQGSBJISA-N	536.024	5.925	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1	1111153	IFQPSCALQUNFFU-JPZYQRIQSA-N	583.641	5.929	30	50	KKEA	
C=CCn1c(SCCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O	3169261	LEEWSKKRFJNSTH-UHFFFAOYSA-N	509.584	5.300	30	50	KKEA	
CCCCCCCCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O	100049318	ICAXUQIEOXHXKK-NDEPHWFRSA-N	562.854	8.341	30	50	KKEA	
CC(C)CC(Nc1ccc(COC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)=C1C(=O)CC(C)(C)CC1=O	150339210	YJZSSXBJRHSYIF-YTTGMZPUSA-N	680.798	7.172	30	50	KKEA	
O=C1/C=C\C(=O)C2(CCCCC2)C(=O)/C=C\C(=O)C2(CCCCC2)C(=O)/C=C\C(=O)C2(CCCCC2)C(=O)/C=C\C(=O)C12CCCCC2	150656914	YAYBQUUUNGVSFS-WLYXFYDPSA-N	656.816	6.580	30	50	KKEA	
CC1(C)OB(c2ccc3c(c2)Oc2cc(N4CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)ccc2[C@]32OC(=O)c3ccccc32)OC1(C)C	204663846	PSVQAARUYRKKQJ-WBVITSLISA-N	732.642	7.625	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21	247867772	YNHHWQINYASXKB-FQJHJXCSSA-N	513.937	5.182	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC=C4[C@H]3CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)cc1	257350128	UYXCBXVQTSNFTP-BQRQJXIZSA-N	540.854	9.110	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	848099	HXALGTPNFRXQHM-DLLPINGYSA-N	539.628	5.905	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	85591647	DCLTVZLYPPIIID-CVELTQQQSA-N	787.173	9.781	30	50	KKEA	in-vitro
CCCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	100561766	NHSDRWCENVXPMA-OOOSNSGVSA-N	586.128	7.285	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	100650543	POEVVOAOYSCLKC-SANMLTNESA-N	530.422	6.243	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	100836766	JENKDTDWABEAEQ-VHXPQNKSSA-N	575.678	6.623	30	50	KKEA	
O=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150349406	LRTBLMPVLVRYHX-UHFFFAOYSA-N	733.312	10.058	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C	150424447	ALNMPYLJCQPDIK-VEZPTTSMSA-N	708.258	7.705	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)s2)cc1	150460629	JKLBPGVAZJASOH-TVKWNQJWSA-N	641.815	7.513	30	50	KKEA	
CCCCCCCCCCCCNC(=O)c1cccc(S(=O)(=O)N/N=c2/sc3ccc(S(=O)(=O)C(F)F)cc3n2C)c1	150584627	FFSKBFGCJWDDDK-VEWQFJOQSA-N	644.832	5.681	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]21F	163504551	PAOQONNCCKQGIQ-LAMMAJBHSA-N	612.095	7.419	30	50	KKEA	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2OC(=O)c2ccccc2)[C@@]24[C@@H](OC(=O)c5ccccc5)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1OC(=O)c1ccccc1	252694031	HGFMWFUVPKFOMU-FTZQVEMQSA-N	671.834	7.386	30	50	KKEA	biogenic
CN1C[C@H](OC(=O)C2(c3ccccc3F)CCCC2)C[C@H]1C/N=C(/O)C1(c2ccccc2F)CCCC1	328598131	KEDSIPDRVKNOHM-FCHUYYIVSA-N	510.625	5.861	30	50	KKEA	
O=[N+]([O-])C1=CC(=[S@](=O)(O)C(F)(F)C(F)(F)C(F)(F)F)C(=Nc2ccc(N=Cc3ccccc3O)cc2)C=C1Nc1ccccc1	334158576	VRWVHBVLPTYPJO-UHFFFAOYSA-N	656.536	7.106	30	50	KKEA	
COc1ccc2nc(NC(=O)CNC(=O)C[C@@H](C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c3cc(OC)c(OC)c(OC)c3)sc2c1	1848443274	CKDYDZPEZFEWHF-NQRDANQFSA-N	796.251	5.665	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)[C@H](NC(=O)C2(CC=C)CN(C(=O)OC(C)(C)C)C2)C(C)C)c1	1875293772	BLRNHNBHOZTSJI-KKLWWLSJSA-N	735.347	7.146	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CN(C(=O)C3(CC=C)CCCC3)C[C@H]2c2cnn(C)c2)c1	1875294289	QHBDWLPBKAOSPH-LMSSTIIKSA-N	636.218	5.316	30	50	KKEA	
N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(COc4ccc(Br)cc4)o3)cc2Cl)cc1	1875352284	ZXPABQFNIDZFET-UHFFFAOYSA-N	523.770	7.191	30	50	KKEA	
O=C(Oc1cccc(/C=N/NC(=S)Nc2cccc(Cl)c2)c1)c1sc2ccccc2c1Cl	2553370	APIINZYHXKHRPE-LGJNPRDNSA-N	500.432	6.748	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	5355479	YWLRICMRSYUURU-XMMPIXPASA-N	619.493	6.966	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2	8444126	JEEHTRCHNXMPPE-UKZNZPTOSA-N	576.696	8.480	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccnc1	8846351	SGFYSGLIADLYHD-INJOXJOKSA-N	521.705	7.860	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1	97966780	MXNCAJFVHYLHDN-NDEPHWFRSA-N	535.556	5.656	30	50	KKEA	
O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1	100565871	UZDGEIMBCKRECJ-CQSZACIVSA-N	566.442	7.030	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	100669937	CMHWAJYPIONBKQ-QFIPXVFZSA-N	523.382	7.255	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCC)cc2)nc1C	100680325	TZECJJGUMJKJPK-RUZDIDTESA-N	576.671	6.155	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(OC)c2)cc1	100681118	JQWULEAHJXJTIP-QFIPXVFZSA-N	536.606	5.209	30	50	KKEA	
CCCCCCCCCCCCCC[C@H](C(=O)O)[n+]1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1	100698149	RJQIZRZNXCEPBH-PGUFJCEWSA-O	584.821	9.321	30	50	KKEA	
Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])c(N4CCCCC4)cc3N3CCCCC3)nc(N3CCOCC3)n2)cc1Cl	107538547	GCEWXJQVNSXIBK-QNKGDIEWSA-N	635.173	5.748	30	50	KKEA	
Cc1c(C)c(S(=O)(=O)/N=C(\NCC[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)N2CCCC2)c(C)c2c1OC(C)(C)C2	169725170	IFTXXKQDJOBYSD-SANMLTNESA-N	702.874	5.828	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169795590	IVWMVBZXKIOILW-SMYKQSBYSA-N	648.106	6.689	30	50	KKEA	
CCCCCCCCCC[Si](CCCCCCCCCC)(CCCCCCCCCC)c1cccc([Si](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC)c1	169818051	CWBZTXWPRXTAGR-UHFFFAOYSA-N	979.938	23.842	30	50	KKEA	
COc1c2c(cc3c1[C@@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)N(C)CC3)OCO2	252441249	MCUPXNVFHLLYNR-GCSXSQSASA-N	531.693	5.219	30	50	KKEA	
Cc1cc(C)n(-c2ccc(CN=C(NC[C@H]3CCCO3)N3CC[C@H](c4ccccc4F)C3)c(C(F)(F)F)c2)n1	2325852504	IXLISUQJDWEEEX-LADGPHEKSA-N	543.609	5.761	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	728520	RATGILKHGUOGSA-NFQMXDRXSA-N	502.567	5.538	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	801139	GUIXYBMKGOWEGK-UVDDSOTQSA-N	582.609	5.480	30	50	KKEA	
C[C@H](C(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1)N1C(=O)c2ccccc2C1=O	1279481	DJXYBWQDRIAXEV-CLYVBNDRSA-N	572.617	5.214	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2727136	VIVPMGSKCXLHME-NIYFSFCBSA-N	509.986	5.010	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2926249	SBYVQXNUDSSCTL-UQBPGWFLSA-N	527.042	5.906	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	8450873	KCUNCRISXGIODP-DQARITGZSA-N	664.731	5.751	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731440	BICNSWQYZTYQEQ-NDEPHWFRSA-N	525.580	5.578	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)cc2)nc1C	16805429	AZYAVCLMOAJJQI-SFHVURJKSA-N	500.935	5.122	30	50	KKEA	
Cc1ccc2cc(/C=N\Nc3cc(-c4ccccc4)c4cc(Br)ccc4n3)c(Cl)nc2c1	32565810	AMWIGTZRMGQXRI-FDVSRXAVSA-N	501.815	7.620	30	50	KKEA	
COc1ccc(CN2CCN(c3c(Cc4ccc(Cl)cc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1F	50861107	ZIGUPKWYDYCYGL-UHFFFAOYSA-N	554.069	6.382	30	50	KKEA	
FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	95707734	SRDQTCUHAMDAMG-UHFFFAOYSA-N	653.864	6.854	30	50	KKEA	in-vitro
O=C1/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)Sc2ccccc21	100180489	IJYFTUAQYCGQCQ-NDENLUEZSA-N	596.227	6.804	30	50	KKEA	
CC(C)(c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1	108365690	GGCKWJWWUIPHEL-UHFFFAOYSA-N	520.501	7.157	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150395157	SNPUTNQLXGUHQM-JPZYQRIQSA-N	648.550	6.589	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150510337	GKVCKYCEEJOVDO-CAQRMWTPSA-N	676.604	7.021	30	50	KKEA	
Cc1ccc(N2/C(N(C)c3ccccc3)=C(/N(C)c3ccccc3)N(c3ccc(C)cc3)/C(=N\c3ccccc3)SCCCCS/C2=N/c2ccccc2)cc1	150653876	DXRBOGSFGMOWPE-GSFHMBMOSA-N	773.088	12.651	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	253504119	ARRUWGUXCIWXKQ-BFIYTYGKSA-N	677.879	5.146	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533912	UOROQCUKQLETSA-RFXFNYCOSA-N	577.722	5.072	30	50	KKEA	biogenic
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2coc4ccc(Cl)cc4c2=O)CC(=O)O3)C1=O	263585509	JLUDBIZJUPHIDP-XLIOOIBCSA-N	500.890	5.512	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	861394	FKTHINREAMZRNK-CCLHPLFOSA-N	502.567	5.451	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	1426913	ZPVRLWVXRFPENY-QUGAMOGWSA-N	504.583	5.602	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1	1438146	YXPNQFSFFHALMC-XGCWNURASA-N	535.438	6.454	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2ccc3ccccc3c2)nsc1SCC(=O)Nc1ccc2ccccc2c1	2575853	NTJWMELICQKBCZ-UHFFFAOYSA-N	540.695	6.783	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	4067815	RKNJSWMVVBCSJN-BVZFJXPGSA-N	556.453	5.105	30	50	KKEA	biogenic,in-vitro
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cccc(OC)c1	12413037	NUIKJYLRGYAXQU-XXAUWVGASA-N	519.594	5.606	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl	97950934	XIBZWAIQYSPCSF-DEOSSOPVSA-N	567.067	8.275	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	100574726	URTYCWZEHRLZDX-DCFHFQCYSA-N	570.480	5.408	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100583193	NBGFRSMHANGMDW-WKRVVKTRSA-N	604.099	6.437	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150340169	HUBKJPDTNKYKGO-UHFFFAOYSA-N	728.656	14.208	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccccc1N(C)C	150398243	UELJVLFSVKANOQ-MNNLRPMLSA-N	717.977	10.908	30	50	KKEA	
O=C(Nc1cccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cccc(NC(=O)c5ccc([N+](=O)[O-])cc5)c4)c(F)c3F)c(F)c2F)c1)c1ccc([N+](=O)[O-])cc1	150408493	KOFWGQARGMRCDC-UHFFFAOYSA-N	810.566	10.372	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150455057	YFJTYLYNZIFHPX-ZORLYMSLSA-N	636.682	6.290	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150458493	NCJXTFSZHJPPNU-HUVRIODYSA-N	677.848	8.502	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150464007	DXVHJJDRGKOWGR-KGDZIIOTSA-N	623.481	5.731	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261517073	DCGHXGQTWWDGTQ-OQKZJAHESA-N	795.001	7.110	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443068	UGKVOMBOEBIPLF-ZYCCIQLXSA-N	735.186	5.838	30	50	KKEA	
N#Cc1ccc(COC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc12	2325853616	WSSVBRVYYBOCSM-UHFFFAOYSA-N	510.493	5.888	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2ccc(OC)cc2OC)cc1	720401	UAMWCNDXKMLXJX-DEOSSOPVSA-N	538.394	5.566	30	50	KKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccc(C)cc2)cc(OC)c1OC	1250330	ZYFUAQQTTQNKKR-QCBOHVIISA-N	574.677	7.235	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	12416295	OEHQGUJVKCXWJR-WGDIFIGCSA-N	504.583	5.602	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	85591205	DUXYWXYOBMKGIN-UHFFFAOYSA-N	723.177	14.088	30	50	KKEA	endogenous,in-man
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c1	100871478	XUIRDAHWZHZVJP-VEILYXNESA-N	537.710	7.122	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C	150445919	OPUWBSBBCHVGPY-CJJGVWJISA-N	637.541	7.449	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150466153	MXAJRSUWDWHJCK-DNNDWWBDSA-N	645.778	7.488	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCCCC)(c1ccc(C)cc1)c1ccc(C)cc1	169818411	WSKZPUOULBEMSM-UHFFFAOYSA-N	717.340	16.389	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1	245229168	PLGZMGHIWPEILR-FNKBUZRESA-N	687.428	7.943	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)s1	1122698	NWBKQIKQKCAXLQ-WENCNXQZSA-N	544.673	6.083	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2cc(OC)c(OC)cc2OC)cc1	1140638	HTLHPIAZRCNFJV-KEEVHDRGSA-N	575.683	5.888	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	8440722	BYXSVDKDONZYMY-SKCUWOTOSA-N	505.611	5.035	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCC	60292466	BPHQZTVXXXJVHI-ROJLCIKYSA-N	666.874	8.330	30	50	KKEA	world
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	97969429	ZKSIFRDGMSHPRD-SSEXGKCCSA-N	542.676	5.893	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1Cl	100674256	GJLPHFLTOMXGTC-NIJXNBFTSA-N	558.458	5.716	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl	100701607	SAIYJPIUYUOBCE-LJQANCHMSA-N	502.980	5.707	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1	150435662	GSOBFAFMGBUVGA-LCWNDPLPSA-N	636.701	7.363	30	50	KKEA	
CCCCCCCC[Sn](F)(CCCCCCCC)C[Sn](F)(CCCCCCCC)CCCCCCCC	170164814	KNHZPNMTFJBTPD-UHFFFAOYSA-L	742.341	13.798	30	50	KKEA	
CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)[C@H](O)CCCCCCCCCCCCCCCCCCCCC	1772820425	WKIODQZFUMOSRL-ZVTCXJBOSA-N	698.127	9.596	30	50	KKEA	
N#Cc1ccc(Cc2cnc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)s2)c(C(F)(F)F)c1	1875352884	SNLIUGLIIINICM-OAQYLSRUSA-N	558.585	6.187	30	50	KKEA	
C=CC(C)(C)n1cc([C@]2(CC=C(C)C)C(=O)C(O)=C(c3c[nH]c4ccccc34)C(=O)[C@]2(O)CC=C(C)C)c2ccccc21	2332925060	NSFLYBPWWQGQLE-FZNHDDJXSA-N	576.737	7.846	30	50	KKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	1175284	MRLFNLVBNRRNCP-OAQYLSRUSA-N	501.371	5.970	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925112	UHENGPUNXWCOCJ-JQJBXXCASA-N	564.081	7.477	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2Br)nnc1-c1cccnc1	33354972	UHLBSNZBEKZAOM-UHFFFAOYSA-N	564.553	6.487	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344391	HPNULWLLEOKCID-MDZRLIFHSA-N	662.089	6.781	30	50	KKEA	in-vitro
O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1	150378184	UIFVSWMCHRPZCR-TVRDQUJJSA-N	632.438	7.730	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150461135	FEIIJYJUZCVHIQ-RIEKNRFYSA-N	689.831	7.887	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150471599	ZBTBGLGJEGZDSE-FLJNSMSWSA-N	710.661	8.050	30	50	KKEA	
CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCC	161514809	HOMYIYLRRDTKAA-QCMMBMPLSA-N	714.038	6.134	30	50	KKEA	
C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC/C(=N\N=C5/CC[C@@H]6[C@@H]7CCC8=CC(=O)C[C@@H](C)[C@]8(C)[C@@H]7CC[C@]56C)[C@@]4(C)CC[C@@H]3[C@]21C	1857795434	SUDAZYBPONYEQT-PJFOYFNUSA-N	596.900	9.339	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(Cl)cc2Cl)cc1	2757431	UEAVJGVLWKYQJG-CLYVBNDRSA-N	526.460	6.849	30	50	KKEA	
Fc1ccc(Nc2nc(N/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)nc(N3CCCCC3)n2)cc1	4044975	JSNXRPBDQAFYJL-DPNNOFEESA-N	555.061	6.847	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C	8433361	RVQDZCVNAXEABN-RUZDIDTESA-N	560.672	6.408	30	50	KKEA	
Cc1c(CCC(C)C)c(N2CCN(Cc3cccc4ccccc34)CC2)n2c(nc3ccccc32)c1C#N	19807933	IMQUKLSZAVITPB-UHFFFAOYSA-N	501.678	6.732	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Br)c1O	59596060	GCONIFSZUBVXGN-OWWOZPERSA-N	586.454	5.386	30	50	KKEA	
C=CCn1c(S[C@H](CC)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1	59616974	WQCLSFRKUWHAEC-XMMPIXPASA-N	542.621	5.801	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccc(Cl)c2)cc1OC	59626773	UQHBKEKIVCEODL-RCRUUEGKSA-N	543.063	6.666	30	50	KKEA	
C=C[C@@](C)(CO[C@@H]1CCCCO1)C[C@@H]1O[C@@H](Sc2ccccc2)[C@]23[C@H](CC[C@H]2O)CC[C@@H](C)[C@@]13C	71786301	XKEBWYLKXGJFQW-VIMNRJFRSA-N	500.745	6.823	30	50	KKEA	
Cc1c(C)c(S(=O)(=O)/N=C(/NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)N(C)C)c(C)c2c1OC(C)(C)C2	97950243	QQJCGHJCOJVEGE-PMERELPUSA-N	676.836	5.293	30	50	KKEA	
C=CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1I	150386615	PWPIKWQCHHTQHL-FFWUMEPTSA-N	660.271	5.481	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1OC	150484823	LTOIQNNAAFFXAL-WKRVVKTRSA-N	648.550	6.328	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	169692397	GCEOMUVANKVBLZ-DNKZPPIMSA-N	549.689	5.175	30	50	KKEA	
C=C([C@@H](C(=O)OC)[C@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831859	OVNJQSKDRVEPDR-QOGBCWKVSA-N	681.666	7.218	30	50	KKEA	
O=P(OC[Si](CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F)(Oc1ccccc1)Oc1ccccc1	195528732	JSLFCOOWXDRRSP-UHFFFAOYSA-N	582.472	9.114	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)CCCCCCC/C=C\CCCCCCCC	198358734	MCPIPHHUFUFPBG-WSPRLCGESA-N	985.294	13.219	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	230083589	LTYHQCANXYAGKS-NQHRYMMQSA-N	628.644	6.433	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccc(Br)cc1	247822130	ILUSSOSGMGCMHT-IWANFJPMSA-N	773.521	9.859	30	50	KKEA	
CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@@H]5C	253534181	CWJKYZBNMBLVGW-IJLWLVRZSA-N	542.845	8.705	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254439887	DYCBCGZSPKZVRY-IPSGSFLJSA-N	913.030	5.581	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2cc(C)cc(C)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254583957	WFDCRXTVWPJJAQ-UYGKACKASA-N	814.929	5.687	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	257372770	KQGBJEZYOYEOPW-SATNXJGGSA-N	522.686	5.057	30	50	KKEA	
COc1ccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(OC(=O)c6ccc(C)cc6)c(c(c5C4=O)C2=O)C3=O)cc1	263629444	FQUDJJZUNNQPPW-LBOAHQAISA-N	935.036	6.901	30	50	KKEA	biogenic
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC[C@@H](NC(=O)C2(CC=C)CCCCC2)C2CCC2)ccc1Cl	1875294293	QOPWXQYCUAXHAR-MUUNZHRXSA-N	616.199	6.402	30	50	KKEA	
C=CCOCC1(C(=O)N2CC(C)(C)C[C@@H]2CNC(=O)c2cccc(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)CCN(C(=O)OC(C)(C)C)CC1	1875295418	XNQFKYYMBUYLGE-WJOKGBTCSA-N	743.367	6.298	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	1213281	UTCUJNYURCINBS-RBJSKKJNSA-N	501.623	5.592	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	4112743	CKZDZDODDIJRTB-HFJWLAOPSA-N	576.542	6.756	30	50	KKEA	
CC1=C(C(=O)Nc2nc3cc(Br)ccc3s2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	5918159	KOAXNROWLIWZOI-QFIPXVFZSA-N	522.468	6.302	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OCc3ccccc3)c2)cc1	6157001	SSSAJGIRACWMAL-OGVWKLGRSA-N	502.614	7.254	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1OC	12413094	SNZRSYCQYKRFIZ-CUMRGQLISA-N	519.594	5.606	30	50	KKEA	
C=C(C)C(=O)Oc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(OC(=O)C(=C)C)cc4)c(F)c3F)c(F)c2F)cc1	97983012	OQGAOIHXNBYNRM-UHFFFAOYSA-N	650.474	9.014	30	50	KKEA	
CC1(C)C=C(c2ccc(/C=C3\CCC/C(=C\c4ccc(C5=CCC(C)(C)NC5(C)C)s4)C3=O)s2)CC(C)(C)N1	100291930	LSMJALFJLMQPRB-DPIBHUQISA-N	560.873	8.897	30	50	KKEA	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	100599821	OAYXTNDCXDQTCQ-UXHLAJHPSA-N	593.560	6.422	30	50	KKEA	
O=C(C(=O)[C@H](c1ccccc1)[C@@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1	100660301	GJTHMHRZFIJUGA-RRKBCBNCSA-N	532.639	7.816	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCC)cc2)nc1C	100680328	TZECJJGUMJKJPK-VWLOTQADSA-N	576.671	6.155	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O	150521593	HBMNNYDGLOJVEF-JXSYCYSGSA-N	641.717	6.012	30	50	KKEA	
CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)Nc2cc(C(=O)OCCCCCCCCCCCC)ccc2Cl)c1	150622288	MLUVWLUDUZTABN-UHFFFAOYSA-N	747.845	12.116	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1	263585410	IHRGNUXJSNXWAA-JQXKRNIHSA-N	586.681	7.509	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	1501015277	ROKMWIUSHIHOGI-NSRRDNTLSA-N	967.121	9.286	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC(C)C	1501016276	GKOJJQSSOMSCPH-DIPNUNPCSA-O	721.034	10.710	30	50	KKEA	
CSCC/N=c1/scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1cc(Cl)ccc1[N+](=O)[O-]	1875320700	VPFSFFDYNBWYJQ-VDBXKESUSA-N	517.995	5.718	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	666952	OFLICNMJLQEELX-GKVSMKOHSA-N	574.899	6.378	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	848060	FIQHTMZZRQPVHW-CCLHPLFOSA-N	510.030	6.005	30	50	KKEA	biogenic,in-vitro
COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)c(OC)c2)cc1	2530516	GRPRGXUSNGTLPI-LGJNPRDNSA-N	504.395	5.550	30	50	KKEA	
Nc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(N)cc4)c(F)c3F)c(F)c2F)cc1	2565219	PSFVXVFYZFVWCI-UHFFFAOYSA-N	512.356	7.215	30	50	KKEA	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1	4653098	HJBKGPAPNQDLLT-YTMVLYRLSA-N	568.651	5.455	30	50	KKEA	
COc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c2C#N)c1OC	8412937	LZYIMRHAPNPHIZ-UHFFFAOYSA-N	587.726	8.226	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2	8444123	JEEHTRCHNXMPPE-WAQHJAAWSA-N	576.696	8.480	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2ccc(F)cc2)cc1	8444545	LHVCUCBFYKJEEH-SLGOVJDISA-N	508.637	7.434	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)(F)F)cc(C)c4C#N)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8450877	ZREZDRVSQVMIAQ-ZKEKZPBLSA-N	694.757	5.702	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)c(C)c2)SC1=S	100871685	LHWYSZMRBKQNGV-MKFPQRGTSA-N	617.925	10.149	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	101129029	PZOIZXZADRNCAO-DFKUXCBWSA-N	616.252	9.333	30	50	KKEA	
Brc1cc2c(cc1OCCN1CCOCC1)C(=NNc1ccccc1)c1cc(OCCN3CCOCC3)c(Br)cc1-2	150409980	HDQKBPWAODFPAD-UHFFFAOYSA-N	686.445	5.479	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1	150422252	LLZXFOFHTIFZMK-WREUJOMVSA-N	642.774	7.468	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150458485	NCJXTFSZHJPPNU-ANBMCXBTSA-N	677.848	8.502	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150461142	FEIIJYJUZCVHIQ-NBXYUPGTSA-N	689.831	7.887	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OCCc5ccc6c(c5)CCO6)cc3)CC(=O)O4)C2=O)c1OC	217969996	WHNZMUJENNPELC-VGBOAXCZSA-N	590.628	6.317	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261495335	BSNJSZUDOMPYIR-MYRBTFJESA-N	835.066	8.057	30	50	KKEA	endogenous,in-man
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2C[C@@H](NC(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)[C@H](c3cnn(C)c3)C2)ccc1Cl	1875294087	MFHNBGUVZONZHG-SNUHCZPXSA-N	783.367	6.302	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	861354	OKKSRFULAWPCKJ-ONOMSOESSA-N	550.051	6.121	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2cccc(OC)c2OC)cc1	1074665	BLRALXGGQVFQMF-WTYVLRPYSA-N	545.657	5.879	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc(Cl)c2)cc1	2757406	UUOOGYASGWELJF-AYWVHJORSA-N	528.048	6.496	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757741	TVGZQZUTEBAWHO-QRRWFCJLSA-N	547.695	7.503	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1	2774619	PZVNRLFAXIEVKY-RXFWQSSRSA-N	512.071	6.007	30	50	KKEA	
CCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1	33355073	FWOFQNYHJWPTEY-UHFFFAOYSA-N	612.921	10.238	30	50	KKEA	biogenic
C=C(C)[C@H](CCC=C(C)C)[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O	100017706	GRBCIRZXESZBGJ-NKTVNEEOSA-N	602.812	8.915	30	50	KKEA	in-vitro
COc1cc(Br)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100559731	ZMEQXLUJCKPEBE-SLGOVJDISA-N	602.525	6.614	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	100986328	VJNHXJUUVZGDDA-INIZCTEOSA-N	507.742	6.843	30	50	KKEA	
Clc1cc(Cc2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)c(Cl)c2)ccc1/N=C/c1ccc(C#Cc2ccccc2)cc1	150353401	ARUICNGKGMGHNF-DWBUZRECSA-N	643.617	10.885	30	50	KKEA	
C1=C/C(=C2/C=C(c3cccs3)C3=C(S2)/C(=C\C=C/C=C/C2=C4SC(c5cccs5)=CC(c5cccs5)=C4CC2)CC3)[S+]=C1	685944275	AOIVYZFHMVWNDE-UHFFFAOYSA-N	664.025	12.044	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	1772491118	FZFTUTOQKMIXAT-VLPKRBSKSA-N	735.827	5.429	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	1772492137	BFHMKTVRGVIFNE-HHDLVPCOSA-N	701.986	6.572	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(OC)cc2)cc1	2026066	WNEJMDOIWKHPFQ-XDCSYDRFSA-N	503.642	8.094	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc3c(c2)OCO3)cc1	2026077	RFCLQVBUSCFZLL-PBUKZNKTSA-N	517.625	7.815	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(O)c(OCC)c2)c(C)c1	5919004	CTMHWFFDWNKRTQ-HSZRJFAPSA-N	566.632	5.223	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(Cl)c2)nc1C	9177141	KJRFSMYJLJNUJM-QGZVFWFLSA-N	503.363	5.328	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	29747803	CELSLVSRAQJBLD-QBLOJZIGSA-N	579.715	5.184	30	50	KKEA	
CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1	39146731	HNOHUCONJUCNLK-UHFFFAOYSA-N	511.647	5.920	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	85545180	PHYFQTYBJUILEZ-IUPFWZBJSA-N	885.453	18.097	30	50	KKEA	endogenous,investigational
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100073223	PHPWAQPZOOYSQS-KPURRNSFSA-N	566.912	7.794	30	50	KKEA	
CCCCCCCC[C@@H](CCCCCCCCC(=O)O)[C@H](CCCCCCCC)CCCCCCCCC(=O)O	101016103	CDPWAVDXAFFUOR-AQOUDTPCSA-N	566.952	12.131	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NC(=S)Nc1nc(C)c(C(=O)/C=C/c2ccco2)s1	102308618	WDXBZIKGASLSRU-FMQUCBEESA-N	531.788	8.235	30	50	KKEA	
CC1=CC[C@H]([C@H](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1	150343147	TXATWWMPVSGDTM-ZJUUUORDSA-N	656.314	10.039	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	150384793	DENDCZBQFBGATG-IEZKXTBUSA-N	628.644	6.433	30	50	KKEA	
CCOC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169795623	XYGOQNSELKBBSL-JSKYLQRQSA-N	690.143	7.260	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCN(C)c1ccc(N=Nc2cc(Cl)ccc2Cl)cc1	254751594	YHXUIWYQSURHAA-UHFFFAOYSA-N	504.590	11.326	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	1168233	VTPVYIFYCAVANL-NGOKVRLYSA-N	501.424	6.760	30	50	KKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	1219282	LEGJXAZLIGIMSQ-UHFFFAOYSA-N	502.449	5.830	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nc2scc(-c3ccccc3)c2c1=O	2083479	HUTOXTAWSGIMBY-UHFFFAOYSA-N	569.708	6.480	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc(OC)c1OC	6459120	NDBWIIPSZXYDBE-QFIPXVFZSA-N	578.599	5.218	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	100574721	URTYCWZEHRLZDX-HRFSGMKKSA-N	570.480	5.408	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S	100872905	LWZWMLZLNXXPLS-ZIADKAODSA-N	577.816	7.473	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\sc2ccc(S(=O)(=O)O)cc2n1C	102313218	CVXXJLOHLZEGOW-IZHYLOQSSA-N	547.809	5.703	30	50	KKEA	
CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(CCCCCCCCCC)CCCCCCCCCC)ccc1-2	150344973	LSGLJVNEWZBZNP-UHFFFAOYSA-N	899.446	15.442	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C	150424260	RZKYBAODPJLHPE-AHPONGEQSA-N	687.840	7.360	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150445839	OJNPRQCGYRYILX-TXTDGAROSA-N	658.729	6.168	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150466144	MXAJRSUWDWHJCK-QJGFIUGVSA-N	645.778	7.488	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@H]3c3ccccc3F)ccc2O1	150472709	JVGWSARPEKHLOS-FSISNWKMSA-N	628.534	7.226	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1ccc(Cl)cc1	169818422	NNHXUZSYPNFRLY-UHFFFAOYSA-N	815.957	20.440	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	239433342	XNUIOMJMFRIAHR-RDCWZDOOSA-N	529.636	6.418	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253503311	KNVVNPTUMKQDSI-HXBKCJIVSA-N	587.761	5.909	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NC[C@H]3CCCN3Cc3ccc(I)cc3)CC2)ccc1[N+](=O)[O-]	1875320118	HODZIFJPDKWSLT-GDLZYMKVSA-N	765.524	6.880	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	8384795	JMJUELIXBYXLOR-YTTGMZPUSA-N	507.678	6.919	30	50	KKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccc(F)cc2)c1	18250725	LWWZDGPEXWLRMU-WXTAPIANSA-N	510.487	6.297	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1cc(C)sc1C	27551766	XGJOMJMVUSVRLG-KSNOWIBYSA-N	523.651	5.087	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	100701562	ZVNBSARXXYNUEB-QHCPKHFHSA-N	537.041	8.103	30	50	KKEA	
CCCCCCCCCCCCC1(CCOP(=O)(OCC)OCC)COCCOCCCOCCOC1	101650695	WTJIVAYXSTYCNI-UHFFFAOYSA-N	552.730	7.342	30	50	KKEA	
FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	150344102	WGAHPKOIQCXOMB-UHFFFAOYSA-N	618.061	6.851	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150453804	OFSFZJIZXPIFLN-GXKLCEICSA-N	648.737	7.232	30	50	KKEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2(C)C)C[C@H](O)[C@H]1O	253487128	FMRFCBBDHDGKKZ-RCOVFUDZSA-N	600.837	6.294	30	50	KKEA	biogenic
CC(C)c1ccc(Oc2ccc(CN=C(Nc3sc(-c4ccc(F)cc4)nc3-c3ccccc3)c3ccccc3)cc2)cc1	2050025070	RBKVNJBDYIOMSG-UHFFFAOYSA-N	597.759	10.591	30	50	KKEA	
C=C(C)CNC(=O)[C@@H](c1cnc(C)c(C)c1)N(C(=O)[C@@H](OC)C1CCC(F)(F)CC1)c1cnn(-c2ccc(C)cc2C)c1	2325838851	ARSKJQHSHNQYSY-IHLOFXLRSA-N	593.719	6.108	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1	1186640	WQZOGKXWCYKYQK-SSEXGKCCSA-N	526.633	6.379	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1	2578226	JQLMBEMTEVLVEG-UHFFFAOYSA-N	578.934	8.870	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	2855910	WJDLNKCFDNTZDL-XMMPIXPASA-N	548.738	5.442	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	59749581	UIXAIGOOPJWJLQ-OAHLLOKOSA-N	562.479	5.169	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)c(OC)c1	97967055	FGKSBUBNSJPCBJ-GDLZYMKVSA-N	544.648	5.208	30	50	KKEA	
CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(CN3CCOCC3)c2O)c(O)c(CN2CCOCC2)c1	102320260	ZSDPYCVORQDIHQ-DSANSEMASA-N	632.890	6.206	30	50	KKEA	
O=S(=O)(Nc1ccc(F)cc1)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)cc1	150343349	YQQGXMIMZUXMIM-JTOYJDTJSA-N	630.698	7.068	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150462797	MVXUFUWGMRNRTA-VDBNUPDGSA-N	671.841	7.748	30	50	KKEA	
CCCCCCCCCCCCCCCC/C=C(/CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC	150644859	NTARQTBWTFHWKW-HDSYYZPTSA-N	743.431	20.697	30	50	KKEA	
O=C([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	169795606	NNBQJBPSZUKMBM-WSOKHJQSSA-N	598.074	6.626	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1ccc(OC)c(OC)c1	217693171	OUNDFELVMRRYNS-GGJMMHKRSA-N	549.620	5.615	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccc(OC)c2OC(C)C)CC(=O)O3)C1=O	217984166	AQCDJYCACKUOAB-SNWZXBDOSA-N	546.572	5.565	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	245229373	WBRFQFHUEUBXFN-FNKBUZRESA-N	598.526	7.724	30	50	KKEA	
CC(=NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3)c1ccc(Br)cc1	252678922	HRDNUVCBTCPLGU-UHFFFAOYSA-N	523.456	5.897	30	50	KKEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253502297	BVRXYKXINDXTNL-BUKNUSMXSA-N	564.723	5.017	30	50	KKEA	
CC1=C2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]2CC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	257349317	NIBJHZMALCCDHM-CQHWNNAXSA-N	510.679	8.286	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(N2C[C@@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671830	VCHQZBPFXNPFJM-ITCKQHRRSA-N	947.475	6.234	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	1501015227	GJPFUHJUTMNEJR-WKCNFIIOSA-N	757.103	8.777	30	50	KKEA	
COc1ccc(CN2C(=O)N[C@@H](c3cc(C)ccc3OC(F)F)C(C(C)=O)=C2c2ccc(Br)cc2)c(OC)c1	2325838147	HDYRVABDNVABJZ-SANMLTNESA-N	601.444	6.643	30	50	KKEA	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(Br)c1	1074824	OQDOLAFSMFNPNF-UHFFFAOYSA-N	517.449	5.244	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1OC	1177508	FZNDIGWTTRIPRM-DNOBIOAJSA-N	505.412	6.446	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757465	PSEGBKZOETTZMQ-BTYSJIOQSA-N	542.473	6.597	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2cccc3ccccc23)[C@H](C(=O)c2cccc3ccccc23)[C@@H]1c1ccc(C)cc1	4531512	GRTPIHHHRMATFQ-XKMKKENESA-N	657.810	9.341	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	9010197	BDIROGJSONMMGD-QYBDOPJKSA-N	526.029	5.766	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1	16729875	LYIQGLQVQNPWEY-NRFANRHFSA-N	524.570	5.339	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC	17028937	VECBMELOEXSNLQ-ACSYHNTCSA-N	513.550	5.533	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97977060	WMGHZALJFSPQOB-QGZVFWFLSA-N	521.769	7.233	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	100559108	IBBPXOSLUYBARN-QNLPTKCRSA-N	572.101	7.113	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	100701596	PXIWSRSULJALIP-OAQYLSRUSA-N	553.984	7.395	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	100760831	RPGBQFPRNMQBNK-VHXPQNKSSA-N	542.126	6.257	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c3N2)cc1OC	101555461	MNYLKNJCPQYLIF-VNMLXUOPSA-N	545.587	5.871	30	50	KKEA	
CCCCCCCCCCCCOC[C@@H](COC(=O)CCCC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1C)OCCCCCCCCCCCC	150351523	JEGLJLCZRAWOBI-LHEWISCISA-N	752.046	11.464	30	50	KKEA	in-vitro
O=C(/C=C/C(=O)Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)Oc1ccc(/C=N/c2ccc(Br)cc2)cc1	150352165	NNQOEYJDOKUYGA-XMIGHNPSSA-N	632.308	7.780	30	50	KKEA	
O=C(c1cnccc1N1CCCC1)N1CCC[C@H]1C(O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	150353443	LVJPWYSGCCTYAC-VWLOTQADSA-N	699.536	8.298	30	50	KKEA	
CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c2ccc(S(=O)(=O)O)cc21	150370599	ALLGTQOHAQKUOH-UHFFFAOYSA-O	984.208	7.085	30	50	KKEA	
CN1C(=NC2=[N+](C)[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1	169386834	MNLLEVSAYKUDQM-YDPTYEFTSA-N	514.697	6.129	30	50	KKEA	in-vitro
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c(OC)cc1Br	222388829	YCBDKRQXCXWNPC-PAPQREIWSA-N	572.452	5.143	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)N5CCCCCC5)CC[C@@]4(C)CC[C@@]23C)C1(C)C	252428101	PWBAWFYUOJVDSJ-NUDAYEMTSA-N	593.893	8.301	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(C2=CC=C3CC[C@@H]([C@@H](OCOC)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1	1501069221	YCDDVFKGDRUCLS-USTAGDLGSA-N	540.697	5.785	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	998681	QVPHYQXVHPFHMT-IANOAQMISA-N	523.677	6.852	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2775697	SPOJOFQGLUDWLZ-CRICUBBOSA-N	546.447	5.649	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1	6458989	VXTLJXDQZGXTHN-NRFANRHFSA-N	543.211	6.003	30	50	KKEA	
COc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	8456341	QDKVMYKHNIKGFM-NJZRLIGZSA-N	507.642	5.837	30	50	KKEA	
CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1	17654911	TYEFSRMOUXWTDN-DYQICHDWSA-N	619.684	7.104	30	50	KKEA	in-vitro
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1	18172526	KVHQWLXYAHWXRY-NRUKRWIHSA-N	513.081	8.129	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl	100499129	NIYPZPQGNBLPAD-INIZCTEOSA-N	542.187	7.496	30	50	KKEA	
C(#Cc1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)c1ccccc1	100660774	JIUCWZLJZQXUKP-UHFFFAOYSA-N	558.724	11.421	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	100677703	LAPDXXYUJNBTIY-JOCHJYFZSA-N	538.597	5.647	30	50	KKEA	
Cc1ccc(/C(=N/CCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1	150348873	JOOWSEMDWPVDOP-MBJURZOESA-N	660.774	8.212	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422198	ATQWIISOWXZCHV-JHRPXHEESA-N	699.810	7.960	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C	150424263	RZKYBAODPJLHPE-ZORLYMSLSA-N	687.840	7.360	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150445407	JXVYXVFWMZFTCT-WENCHWOGSA-N	657.814	7.276	30	50	KKEA	
C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C	1077997657	AFRGWGGHJYMSDU-NQWCRWHYSA-N	642.745	6.075	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC[C@H](C)CC	1501016454	WJIZATXJPUTHHS-FZNHDDJXSA-O	721.034	10.710	30	50	KKEA	
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1	1775974993	ANQYDATUBNAVJG-UMSFTDKQSA-N	614.859	8.824	30	50	KKEA	
CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1	1848349769	RIIKDGPBTPECSW-UHFFFAOYSA-N	515.538	5.405	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	647243	JTISBAXSJKDXLT-PRAQEBQASA-N	527.577	5.923	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	801138	GUIXYBMKGOWEGK-JPZYQRIQSA-N	582.609	5.480	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2Br)cc1	1201667	MDMIADAUAMEEGS-CJAUYULYSA-N	510.428	5.771	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063159	VZHCJJZCHCABDJ-BCHFMIIMSA-N	510.461	7.231	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2757492	YRQUUYHOXSNCGC-AVRWGWEMSA-N	500.422	5.935	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1c[nH]nc1-c1ccc(Cl)cc1	5917801	XXYAIGHBHVDXQB-UHFFFAOYSA-N	526.080	7.620	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	6858537	HYZQZWDYBKVIRI-UHFFFAOYSA-N	738.094	9.735	30	50	KKEA	in-vitro
CCCCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1	8387057	KRRXTIZHAVXNOW-UHFFFAOYSA-N	532.431	5.721	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1	8846358	DBOABUYSCPZZAG-HEIROHQZSA-N	512.625	7.315	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97950920	UTTKBDNOVKGEIG-QHCPKHFHSA-N	553.040	7.885	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1	97966868	NCKYEHVTQUULJY-UUWRZZSWSA-N	590.720	7.286	30	50	KKEA	
COc1ccc(-c2ccc(OC(=O)[C@](F)(C(F)(F)F)C(F)(F)N3C(F)(F)C(F)(F)OC(F)(F)C3(F)F)cc2)cc1	97977030	GNPPCYCTGOKFDU-HNNXBMFYSA-N	607.294	6.834	30	50	KKEA	
CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc(NC(=O)/C(=N/Nc3ccc(CCCC)cc3)C(C)=O)c(Cl)c2)cc1	100164454	UYCNFCGKVSOOID-YBXKFUPXSA-N	631.177	7.016	30	50	KKEA	
Oc1ccc(Br)c(/C=N/c2ccc(-c3ccc(/N=C/c4cc(Br)ccc4O)cc3)cc2)c1	100461810	KQCQEQTWWPWAEZ-CMNXJCJSSA-N	550.250	7.791	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	100701913	HLBQJGPPTDDSNJ-OAQYLSRUSA-N	577.877	8.793	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	100837521	JJNMPQOJDMVKJL-MRIAHPSYSA-N	618.667	5.569	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150349401	RYNHWWNZNIGDAQ-WNMJAFDRSA-N	887.469	18.321	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150364069	MAWRDGRSFXIWKV-SEQRPHIPSA-N	943.577	19.882	30	50	KKEA	endogenous,in-man
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150488571	HYLRRDGDSNMCPX-CZNAVJSXSA-N	636.151	6.670	30	50	KKEA	
N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccsc1	169620122	FTHLFQTXYHAVLJ-UUUZGBMFSA-N	500.067	6.588	30	50	KKEA	
CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)O/N=c2/oc3cc4c(cc3c3c2CCC3)CCC2(CCCCC2)O4)CC1	1775971996	RMSUTLRABTTZAZ-QNDYROJLSA-N	564.723	6.639	30	50	KKEA	
C=CCOCC1(C(=O)N2CC[C@](CF)(NC(=O)c3cc(S(=O)(=O)N(CC=C)c4cccc(C(F)(F)F)c4)ccc3Cl)C2)CCN(C(=O)OC(C)(C)C)CC1	1875295449	YKXXZFKZXHOJFG-PSXMRANNSA-N	801.300	6.630	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	689151	VUINUBTWTQASKR-NIYFSFCBSA-N	532.413	5.984	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	1082036	IPVJOMVZTVREBL-GTYOFVGBSA-N	558.074	6.505	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	8214554	SAMRUMKYXPVKPA-VFKOLLTISA-N	565.796	5.615	30	50	KKEA	biogenic,in-man
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2C#N)C1	22752581	ULJKZPYPUSGDNY-IBGZPJMESA-N	517.114	5.710	30	50	KKEA	
CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O	49823272	CEJAYJCUSZHYDS-LFGICVIVSA-N	730.983	12.078	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC	64858283	UVHUBDICYDPLIO-MHZLTWQESA-O	552.754	7.036	30	50	KKEA	in-vitro
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97968785	ULWYYPBIFOCBNK-SSEXGKCCSA-N	540.660	5.183	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Br)cc1	100732668	YAAKXSZWHXTNAS-BUUDZMLXSA-N	568.464	5.172	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S	100756200	BTGNBBMAJBSHRA-OOAXWGSJSA-N	533.763	7.888	30	50	KKEA	
CCCCCCCC[C@@H](O)c1ccc2c(c1)OCCOCCOc1ccc([C@H](O)CCCCCCCC)cc1OCCOCCO2	101011307	LRQDDDXIBBXZBZ-KKLWWLSJSA-N	644.890	8.517	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCc2ccc(N(C)C)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595838	DUFXLLPMYIUKGZ-MSEZWBSHSA-N	665.139	5.363	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	1501016290	KPHJRMBLPRXMEM-HPNSDQDNSA-N	917.061	8.398	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	1772492198	UBZJGEIINGIMGY-OJIHYYDMSA-N	543.789	5.911	30	50	KKEA	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3Cl)c2)CCOCC1	1875295171	SFRJCKSPWBXDDT-AREMUKBSSA-N	709.693	5.629	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461079	VLFWGPCPJUMCRI-JIYROHSKSA-N	568.670	6.117	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc3c(cc2Br)OCO3)cc1	2185684	KBCFUUIYAJMKDO-SONOPUAISA-N	594.502	6.424	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	9327509	FERUFQUYQKNRQF-APYJYERMSA-N	510.634	6.795	30	50	KKEA	
CCCCOc1ccc(C(=O)O/N=C2\C(=O)N(C(=O)c3ccc(OCCCC)cc3)c3ccccc32)cc1	22130720	OEOZWNSFIULUAC-QVTSOHHYSA-N	514.578	5.793	30	50	KKEA	
Cc1[nH]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	43199871	XLEVMSDNWOWFNX-AREMUKBSSA-N	579.497	5.863	30	50	KKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950684	DSZCVTUUSXZLNB-HNNXBMFYSA-N	503.721	5.909	30	50	KKEA	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4ccc(C)c([N+](=O)[O-])c4)C3=O)n2)cc1	100529614	SUVIRSSLCQRHGW-RMLRFSFXSA-N	557.548	5.163	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(Oc2ccccc2)c1	100674179	RCQZXROIAHHHCI-FKCXQASGSA-N	581.665	6.201	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	136777530	LIVQOYPTIAPEAG-HKBQPEDESA-N	581.819	8.719	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C	150422188	PCXGNBGMNYVOGS-QZDFLZESSA-N	671.841	7.604	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150479556	GIMMAIRSRUTFIJ-QMMFTLRZSA-N	684.195	7.460	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150480962	DEPFJGMSBRVXGD-WGGXKBPPSA-N	659.786	6.806	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@H](c3ccc(Cl)cc3)C(C)C)C(=O)[C@@]12C	253414407	XKFANHBDNWFFMU-YLAGVEECSA-N	538.040	5.642	30	50	KKEA	biogenic
CC(C)[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253505798	LXJJPMRXQSENFL-XJJSJNBBSA-N	590.849	6.962	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253530340	OMBFCVGPKRDEAE-XIUBZCSGSA-N	534.825	10.463	30	50	KKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]12C	257357645	PDQICVUSZAAKRF-FMAUKLHRSA-N	522.770	7.435	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	667037	SWKHBNIKHUSKEA-DJUQAAIZSA-N	558.074	6.505	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	861400	BIWZWPVGLJSJHO-MZNJEOGPSA-N	512.400	5.001	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	861486	PCNVRXKFYOQXIS-IIMAJNMQSA-N	561.675	5.959	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC	867317	AKWOXFZBZVQYNZ-PUAOIOHZSA-N	512.484	5.760	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	2923391	KRFHGTFZTYTBGW-CCLHPLFOSA-N	523.651	5.067	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1	4064860	ULBHKGVKJGMYAV-OGVWKLGRSA-N	502.614	7.254	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(OC)cc2OC)cc1	19830817	QYFOWFHGFDHNCE-DFXYEROKSA-N	531.649	5.950	30	50	KKEA	
O=C(c1ccc(Br)cc1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150345604	ZZUHWLUVQQXPAI-WPRPVWTQSA-N	635.064	7.504	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150479709	IPCQOUJRKRXLAC-GEFUHLBYSA-N	640.571	6.721	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150479719	IPCQOUJRKRXLAC-PLTNMMHCSA-N	640.571	6.721	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1	263586399	UBEDWCOUGYIKIS-UAWDSHSBSA-N	548.591	6.383	30	50	KKEA	biogenic
Cc1cc(C)n(-c2ccc(CN=C(NC[C@@H]3CCCO3)N3CC[C@@H](c4ccccc4F)C3)c(C(F)(F)F)c2)n1	2325852506	IXLISUQJDWEEEX-VWNXMTODSA-N	543.609	5.761	30	50	KKEA	
COc1cc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1430153	AUNCADNCHSEBGT-SFHVURJKSA-N	506.624	5.442	30	50	KKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)CC(=O)N2c1nnc(SCc2cccc(C(F)(F)F)c2)s1	1445846	AVZLCFAMJFUZIO-GOSISDBHSA-N	533.572	6.516	30	50	KKEA	
COc1ccc(NC(=Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)NC(=O)c2ccc(Cl)cc2)cc1	2848125	WMSIIUIVDXDRIX-UHFFFAOYSA-N	554.459	5.907	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	2851036	KJPQWQSXKLCULA-QFIPXVFZSA-N	566.942	6.591	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	2926369	ZKGCOJPBHUVJQK-QLXKLKPCSA-N	588.882	5.773	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8413126	XQASWRBPCXGCEO-DEOSSOPVSA-N	503.624	5.556	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1	25584546	UNVQPLFFLKMJEK-RUZDIDTESA-N	524.455	6.195	30	50	KKEA	
CCCCCC(=O)N1c2ccc(Cl)cc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1	53359630	CRVCAZUSXJBDTC-ICACTRECSA-N	563.525	8.483	30	50	KKEA	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	59603126	AYGDEJIICPGZED-RUZDIDTESA-N	587.577	5.339	30	50	KKEA	
CC(C)(C)OC(=O)/N=C(/N=C(\O)OC(C)(C)C)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	71788138	WPAALELGEWGQEG-XMMPIXPASA-N	596.681	5.368	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCOC[C@@H](CO)OCCCCCCCCCCCCCCCC	71788532	YQDJMFFVPVZWNK-PGUFJCEWSA-N	540.958	11.343	30	50	KKEA	biogenic,in-vitro
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	87515293	RVZRBWKZFJCCIB-UHFFFAOYSA-N	671.085	8.566	30	50	KKEA	in-vitro
O=C(Nc1cccc2ccccc12)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100640	VATLADSQTZJOII-TZMCWYRMSA-N	621.243	7.651	30	50	KKEA	
FC(F)(F)c1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCN2)cc(C(F)(F)F)c1	100388029	TVDWOGHBWBZKTA-MRXNPFEDSA-N	509.334	7.646	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	100558649	ALSOYSLRAPHJEF-PHDITVQNSA-N	574.899	6.520	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100677774	HPGVKSGTQRDQIH-MHZLTWQESA-N	622.740	6.778	30	50	KKEA	
Cn1nc(-c2ccccc2)c(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1S(=O)(=O)c1cccc(C(F)(F)F)c1	150352277	QXSJJMYCUOILMW-UHFFFAOYSA-N	636.492	7.333	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150417981	TXXGUTZXZZNULC-ONQGDUAMSA-N	631.732	6.025	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150418432	QXWNMBQFAXVJTM-ONQGDUAMSA-N	649.722	6.164	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445225	CIXDOCCDZHMTLZ-VGZNNGDKSA-N	654.741	6.556	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	150599267	CENIVRJBHBGMJO-HBMWKUFKSA-N	646.769	5.615	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)c(Br)c3N2)cc1	150655848	GGRKOBNKNQEBMI-ZRCAFCQKSA-N	636.538	7.651	30	50	KKEA	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CN2CCCC[C@H]2c2cccnc2)cc1	252430680	DFVFJGJCWKJBRM-QPQHGXMVSA-N	534.704	6.760	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]23C)C1(C)C	1772820100	VFSRKCNYYCXRGI-YARAALARSA-N	665.144	14.201	30	50	KKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1	1848443126	WJQMVOWARODJEC-NHDPSOOVSA-N	516.502	5.378	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	689594	QBXNTMHWNBSNLU-SLQAJWMNSA-N	530.571	5.982	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	998679	QVPHYQXVHPFHMT-RBBQXQBVSA-N	523.677	6.852	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)Nc1cccc(Cl)c1	1064758	GSXVROLUQVMSNB-UHFFFAOYSA-N	550.051	7.360	30	50	KKEA	
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	22170742	OPCHRDGCKYESHK-GOXGLGGOSA-N	500.598	6.906	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12	96021476	CCAWWWIWBXLWJG-UHFFFAOYSA-N	502.791	9.903	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	97969419	SSPIQSUCYRNZMY-LJAQVGFWSA-N	548.724	5.772	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Br)cc1	100673916	GPCLOEKABHCKNH-IEZKXTBUSA-N	568.464	5.172	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2cccnc2)nc1C	100680411	HFYHAWNUDVCLJX-JOCHJYFZSA-N	533.606	5.151	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	100726793	LFCDYLMWJPOEGD-HSZRJFAPSA-N	605.931	9.574	30	50	KKEA	
CCCC(=O)C1=C(Nc2ccc(NC3=C(C(=O)CCC)C(=O)[C@H](C(=O)OC)C(C)(C)C3)cc2)CC(C)(C)[C@H](C(=O)OC)C1=O	102942652	QOJVZOOCNMVEBA-HNRBIFIRSA-N	608.732	5.333	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC	150342431	REWNAIYQZZOESC-CGKZWXATSA-O	955.461	17.037	30	50	KKEA	endogenous,in-man
Oc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	150352603	WACLKJCYAICKHL-YCPBAFNGSA-N	635.026	7.467	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@H]3c3ccccc3F)ccc2O1	150472711	JVGWSARPEKHLOS-GMBUILNLSA-N	628.534	7.226	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150481852	RDXQCQHTUDZAKI-ONQGDUAMSA-N	633.723	6.546	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	150567306	VJLLLMIZEJJZTE-NVLRMQLCSA-N	700.055	7.387	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc(SC)cc2)CC(=O)O3)C1=O	218122003	MHWXKRVDFOZNCA-QVHMZZSFSA-N	504.560	5.492	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254905026	KCGHQGJRWNZURY-OBGKYUEKSA-N	834.315	5.797	30	50	KKEA	biogenic
CN1/C(=C/C=C/C=C2c3cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccc3-c3ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc32)C(C)(C)c2ccccc21	685944686	SBBYQZKAWKZYAR-PINHUGAOSA-N	963.753	10.719	30	50	KKEA	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12	1848349953	PKQBGWDNBVWQDJ-NPHPFRHUSA-N	644.616	6.539	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC	1461016	KFLLPDDIWRSKPL-HEIROHQZSA-N	568.670	6.030	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	2757711	WCRWOJLDINGUOC-CJFMBICVSA-N	526.496	6.107	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC	2776468	XFFHRRFIWWOTIR-SIBVEZHUSA-N	526.029	5.299	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)sc2c1CCCC2	12413844	IRJDVAXRHCBLIV-XMMPIXPASA-N	518.679	6.046	30	50	KKEA	
COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)n2)c1	59616909	IPYUQNFMCNDEEB-UHFFFAOYSA-N	537.601	6.018	30	50	KKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2(/C=C/C(=O)OCC)CC2)C[C@@H](O)C[C@@H]1O	95607276	FUDAEUIGIJZUAY-UMIRZPQISA-N	510.715	5.580	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCC)CCCCCCCCCCC(=O)O	116451114	XXHBLSWAKHZVLN-YTTGMZPUSA-N	538.898	11.336	30	50	KKEA	in-vitro
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCc1cccnc1)C(=O)C(O)=C3C(C)C)/C(=C/NCc1cccnc1)C(=O)C(O)=C2C(C)C	150341524	DJHCDIWLAHHXHW-NAZWXXJZSA-N	698.820	7.449	30	50	KKEA	biogenic,in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	150425159	FWZRDDQXKMGYIS-KLFBTDGFSA-N	645.752	7.267	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150462860	GDOOMUPVZBWQEQ-XRDGOKTRSA-N	634.710	6.842	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	150566658	XZNFCHBDPWUZBV-NHIULPAJSA-N	785.053	10.945	30	50	KKEA	
C=C[C@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccccc1)[C@H]1C[C@H](O)[C@@]2(OCOCC[Si](C)(C)C)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C	216536452	QQXYAWAVGJMFCG-KGXCWNGYSA-N	967.323	9.461	30	50	KKEA	
COc1ccc(C(=O)Nc2cccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)c2)cc1	263585187	GAYHKDBOIIHNOW-UHFFFAOYSA-N	565.420	5.159	30	50	KKEA	biogenic
COc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1	2506514	ZZFCBPMPNMBACG-CVKSISIWSA-N	506.429	5.631	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	6459667	XDFTYIUWTNVBMD-CHJDUVSTSA-N	553.615	5.921	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8569217	DBQACRQJDCBBNL-SSEXGKCCSA-N	550.611	5.852	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)ccc1OCc1ccccc1	53319397	BSZNIECWIAQEGG-AREMUKBSSA-N	549.465	5.476	30	50	KKEA	
Clc1ccc(Cc2c(/N=C/c3ccc(OCc4ccccc4)cc3)n[nH]c2/N=C/c2ccc(OCc3ccccc3)cc2)cc1	68572109	QPEJJFQHBGCMMI-FQMUTUERSA-N	611.145	9.313	30	50	KKEA	
FC(F)(F)C(Oc1ccc(-c2ccccc2)cc1)=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F	97976935	GTHDRZKHXWGGEH-UHFFFAOYSA-N	600.268	9.215	30	50	KKEA	
FC(F)C(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	97983127	DNCPUTXIVDVPNK-UHFFFAOYSA-N	545.155	6.189	30	50	KKEA	
COc1cc(OC)c([C@@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	100664945	GHHKHNBJQZMEPF-RUZDIDTESA-N	612.546	6.327	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100701579	MRARVPKFPDUQRC-QHCPKHFHSA-N	537.041	8.103	30	50	KKEA	
O=C(N[C@@H](c1ccc(Cl)cc1)[C@H](/N=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1	140898401	KXXAWMDWJDXTAO-ADAQLYEUSA-N	542.293	8.632	30	50	KKEA	
COc1cc(-c2ccc(/N=N/C(=N/Nc3ccc([N+](=O)[O-])cc3)c3ccccc3)c(OC)c2)ccc1/N=N/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	150348461	NHKRPSVRVUKAJC-LTWSLYJCSA-N	748.760	10.302	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150426653	MWQIIKDOJYSFOA-LHKMDIPOSA-N	649.750	6.720	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccc(Oc3ccc(C)cc3)cc2)n(C)c2ccc(S(=O)(=O)O)cc12	150559889	FYZLJPDJXZUTCA-UKRDSVFVSA-N	724.002	9.409	30	50	KKEA	
CCCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)CCCCC)C[C@@]21C	254522841	XLSDZSJYKYDEJV-WRIWKFKJSA-N	686.902	8.289	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1	263584800	AUNVAGMULMMSAE-DEOSSOPVSA-N	572.654	7.363	30	50	KKEA	biogenic
Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2	914431361	QBXVXKRWOVBUDB-GRKNLSHJSA-N	641.120	6.136	30	50	KKEA	in-vitro
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(OC)cc2)cc1	2531874	DUSUUPYIMNDMTD-CVKSISIWSA-N	528.428	5.396	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	4068271	UOFXXVJASTWENW-HLADLETHSA-N	509.602	5.896	30	50	KKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	15836449	MRLFNLVBNRRNCP-NRFANRHFSA-N	501.371	5.970	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037402	FPXVCADOXPZNIF-IEXUWNMDSA-N	523.651	5.251	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	85552549	LXAWUIOWWNQCQA-QOFSRLOCSA-N	855.383	17.093	30	50	KKEA	endogenous,in-man
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97974288	HQHQPAYRJJMYQX-DJTPZYMWSA-N	748.789	6.459	30	50	KKEA	in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(O)c2)cc1	100079650	AYYIKCXBGDTBGI-YUDQIZAISA-N	525.601	5.385	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	100079666	KGDBLLAEZBFXTN-XJFCNFDWSA-N	547.139	7.424	30	50	KKEA	
CCCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100677758	WDECYXKUTDQVRG-AREMUKBSSA-N	610.704	6.826	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150481368	IKCPSXMSZSRKNV-LLAWDOGUSA-N	668.624	7.876	30	50	KKEA	
C=CCO[C@H]1[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1OC(=O)c1ccc(C)cc1	228898568	GGJWZZOGPJLAJS-WPHWPIOZSA-N	532.589	5.018	30	50	KKEA	
COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)N(C)C[C@H]2C)cc1	253533336	HYHFNIUSIBDVRR-SSMVHSCMSA-N	619.891	6.496	30	50	KKEA	biogenic
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCC)CCCCCCCCC(=O)O	575598473	FUMHQIYYIKZIBE-RJPFEDOUSA-N	536.882	11.112	30	50	KKEA	in-vitro
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nc2sc3c(c2c1=O)CCC3	707057	DPPMEJFJLRWRSN-UHFFFAOYSA-N	533.675	5.302	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(OC)c(OC)c2)cc1	861280	HLKOVGOJHIGJSU-RBTNQOKQSA-N	505.611	5.273	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	1141095	DCLDAEUWWJDOOY-XMHCIUCPSA-N	518.429	5.062	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(C(C)C)cc2)cc1	5402256	YQOVPJKTNVAUMQ-SANMLTNESA-N	603.678	6.099	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)cc2)nc1C	16730283	IWQLOBGCBOXKES-IBGZPJMESA-N	514.962	5.512	30	50	KKEA	
CN(C)c1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	59727560	MOZGZPPNCXFJIP-UHFFFAOYSA-N	560.183	5.787	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837889	BDAXYBIOLGQGAP-VAMRJTSQSA-N	616.252	9.333	30	50	KKEA	
C[C@@H](O[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	142756449	ZEOACXNVKQSUNX-ZLOCICERSA-N	565.573	8.635	30	50	KKEA	
CCCCCCCCCCCCCCCCCCSC[C@@H](CO[P@](=O)(O)CCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC	150352317	GUTOVRMLPRGBNS-USYZEHPZSA-O	790.298	14.026	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC	169810025	GZKLCETYSGSMRA-UHFFFAOYSA-N	819.291	19.806	30	50	KKEA	in-vitro
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	257356444	IAEKFZXJTDNGTI-ZJQNIOODSA-N	542.870	9.190	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O	1772491683	UUSRSOMFQHDJAD-AQUAPUTISA-N	535.681	5.022	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191857	ZTSPAGWGZUEXNR-QKFKETGDSA-N	527.996	5.698	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O	68151121	VOMKSBFLAZZBOW-UMSFTDKQSA-N	664.907	9.114	30	50	KKEA	in-man
O=C(Nc1ccc(F)c(Cl)c1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100603	GWNLBHRIBKZTPP-WCBMZHEXSA-N	623.618	7.290	30	50	KKEA	
CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)OC(C)(C)C)cc1I	95938337	QJJFMODIDDQXRV-UHFFFAOYSA-N	514.407	6.488	30	50	KKEA	in-vitro
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1	97966757	FTDSEHLINFWSNI-SANMLTNESA-N	549.465	5.476	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	100650157	RWWBTZIYKAIXBO-NRFANRHFSA-N	534.376	6.106	30	50	KKEA	
COCc1cc(C)nc(N/N=C\c2cc(I)c(OCc3ccc(Cl)c(Cl)c3)c(I)c2)c1C#N	150386602	WTHIAZRNBZLHST-DANHRZQXSA-N	707.137	6.949	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150481372	IKCPSXMSZSRKNV-QBTYMPIYSA-N	668.624	7.876	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1\cc(-c2cccc(C)c2)n(C)c2ccc(S(=O)(=O)O)cc12	150572321	ZZEVVCVOZNJWOS-IFEQKJQJSA-N	768.011	8.753	30	50	KKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	239287523	CXMQPDCTRXYJQU-FFCVWOAGSA-N	532.593	5.077	30	50	KKEA	
C=CC[C@H](CC(C)C)C(=O)N1CCCC[C@@H]1CN(C)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1	1875293714	AEKXFUBHKFAWPI-VAVYLYDRSA-N	633.777	6.778	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cc(C)ccc2C)cc1	1461012	RANKIPPDYTVKSB-JPQMRUPTSA-N	552.671	6.330	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccc(Oc3ccccc3)cc2)C(c2ccc(Oc3ccccc3)cc2)=C1c1ccccc1	2896805	DSLFYMDENBKTHW-UHFFFAOYSA-N	568.672	10.376	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC	9185699	AKWOXFZBZVQYNZ-LMKMVOKYSA-N	512.484	5.760	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	59706368	HQFQZOTVWDDPPX-DICHSLLOSA-N	537.656	6.241	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	95620948	JWVXCFSNEOMSHH-YACUFSJGSA-N	779.285	15.648	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	96014494	MEAZTWJVOWHKJM-CIAPRIGGSA-N	892.335	10.335	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)[C@@H](/N=N/c2c(C)n[nH]c2C)C1	150395369	GJHKDMBRGNBVRG-ZKNRFKLUSA-N	721.969	10.077	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2cccc(Cl)c2)cc1OC	150540057	AAQRJOQTRQJORD-HHHXNRCGSA-N	630.147	7.437	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@H]5CC[C@](C)(O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)CCO1	253503186	JFBCPEYXJIIHIY-YIISRBHPSA-N	558.760	5.238	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	256104980	FQZQXPXKJFOAGE-ZCZQDXSRSA-N	867.152	9.285	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1	409413764	HRYLKQWUHMORJF-LJAQVGFWSA-N	513.682	7.811	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCC(=O)Nc2nc(C)cs2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442762	IKAUKAUOVTXTNO-ACXXNNLESA-N	744.219	5.202	30	50	KKEA	
C=CCCC[C@@H](C(=O)N[C@@H](CCCC)CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1	1875294365	GEGUSIIJKZBGOA-XTEPFMGCSA-N	539.742	5.038	30	50	KKEA	
N#Cc1ccc(Cc2cnc(NC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)s2)c(C(F)(F)F)c1	2325879099	HURZTLCICAIUMF-UHFFFAOYSA-N	590.414	7.827	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C	635393	RHXYNOXOVLTHGL-QFIPXVFZSA-N	520.607	5.427	30	50	KKEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(Cc2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)cc1	1950629	FECLBTRXQLVKAQ-BVDGQYGUSA-N	506.605	8.496	30	50	KKEA	
CCCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(CC(C)C)cc4)nc4ccccc34)c2C#N)cc1	2773513	YMQXXALUUWQCAU-UHFFFAOYSA-N	543.736	9.214	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	4067542	GQAOCDIPWHYEFI-VVFBEHOQSA-N	523.629	5.938	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	33358248	JGKRXGLYGYOROR-WLFXDIPCSA-N	634.172	8.075	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=Nn2c(nc3cc(C(=O)O)ccc32)[C@@H]1S(=O)(=O)O	98050349	ROBQHBPXOIYPMS-RUZDIDTESA-N	519.708	7.143	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1	150384226	MCGHFCKDROLGQY-AYRHNUGRSA-N	641.042	6.114	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150435767	IJMKAPJDDWCSKR-YPEQYFKQSA-N	648.737	7.288	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCCCCCCCCCCCCCCCC)ccc1-2	150496386	PULRWEZXCGAWDQ-UHFFFAOYSA-N	829.355	14.337	30	50	KKEA	
CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC	169747715	JTGNPNLBCGBCMP-UHFFFAOYSA-N	571.607	12.877	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253504151	AYIBIENYUPMCJM-MVYPDMSWSA-N	751.108	10.440	30	50	KKEA	biogenic
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CC[C@@H](OC(C)=O)C(C)C)CC[C@H]32)C1	257349881	SASAMZMYJXSBKL-NYZPXUHFSA-N	500.720	6.680	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2c(F)c(F)c(F)c(F)c2F)c1	2114928	QCGPJDJUBULEND-HXUWFJFHSA-N	565.535	6.137	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	2553054	VWGKGMPCYBHTNN-VTNSRFBWSA-N	594.476	6.761	30	50	KKEA	
CC[C@H](Sc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1)C(=O)N1c2ccccc2Sc2ccccc21	59735661	MTGHGAVCHQLNDR-QFIPXVFZSA-N	526.643	6.430	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO	85585588	ATBOMIWRCZXYSZ-WLGRLVTESA-N	747.004	10.223	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCOC(=O)c1cc2c(Br)sc(Br)c2s1	97950274	JHOKPJYTDZFNDN-UHFFFAOYSA-N	510.357	8.566	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	100673963	ZACVYXWOPHVPDR-BUUDZMLXSA-N	558.458	5.716	30	50	KKEA	
FC(F)(F)c1cccc(OCCO/N=C(\COc2ccc(Cc3ncc(C(F)(F)F)cc3Cl)cc2)c2ccc(-c3ccccc3)cc2)c1	150356352	FVUCUTZQDBENKW-JPOYYRMVSA-N	685.064	9.909	30	50	KKEA	
CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O/N=c1/oc2cc3c(cc2c(C)c1Cc1ccccc1)CCC1(CCCCC1)O3	150446315	ADNAFXATXUDINT-OTRMGHKVSA-N	642.818	7.174	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C	150458634	TVJYVSLHHKCCKS-QMMFTLRZSA-N	654.741	6.715	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCCCN)OC(=O)CCCCCCCCCCCCCCC	196372015	IVLBQYFFAUWDCA-RRHRGVEJSA-N	805.132	11.173	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@H](Cc3ccccc3)c3ccco3)C(=O)[C@@]12C	253402656	GOGAFENJKBEXJM-RDJLMJCGSA-N	541.600	5.168	30	50	KKEA	biogenic
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	253471271	OPACMWRZDCOYPZ-RUZDIDTESA-N	597.531	5.215	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254682674	LCMBEQGDYIBKDI-GDFHTFRNSA-N	804.934	5.852	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCCCC)CCCCCCCCCCCC(=O)O	299817285	RCTXOTTXFKSGGU-HYWRKTGGSA-N	564.936	11.892	30	50	KKEA	in-vitro
COc1cc([C@@H](CC(=O)N[C@@H](CCSC)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824905711	YTUUQMIKOACBMQ-GYCAJSAWSA-N	836.360	5.026	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCNC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(=O)cc3c(cc12)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3NC(C)=O	1857526402	FCLWSWXRUSDADX-FAIXQHPJSA-N	797.046	10.425	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@@H]3c2cccs2)cc1OC	719046	PGJNQOIPYBMJNZ-WHLCRQNOSA-N	500.620	6.076	30	50	KKEA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1	2520245	ZSZRVQPZMKJKAD-ZDXYVKDXSA-N	519.804	5.034	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2776319	IBLCDNBCYHVWPB-DWXRJYCRSA-N	509.986	5.010	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cc(C)sc1C	8415676	FLTDAPJTDHUDJF-FTBPSBKWSA-N	523.651	5.087	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013751	AOXLUSUQLLXMKG-VKGTZQKMSA-N	514.528	5.694	30	50	KKEA	
CC(=C/c1ccccc1)/C=C/C(=O)c1sc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)nc1C	25585531	PMGYBUCHENEACQ-FENWIEIGSA-N	516.475	6.728	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	35973782	KYNXMUCTYHCXFX-PJIRNLIGSA-N	510.030	6.148	30	50	KKEA	biogenic,in-vitro
O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Nc3nc(N4CCCCC4)nc(N(c4ccccc4)c4ccccc4)n3)c2)c1	68572910	NTMDEEKHRFQDNB-PPFNPFNJSA-N	586.656	7.440	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100557	VFOFGHHOROTIDC-LDYMZIIASA-N	639.180	7.517	30	50	KKEA	
O=P(OCC(F)(F)F)(OCC(F)(F)F)O[C@@H](c1ccccc1)C(Cl)(Cl)C(F)(F)F	100293426	AUNLMCZCNWMIKE-VIFPVBQESA-N	503.081	6.746	30	50	KKEA	
Cc1ccc(COc2c(Br)cc(/C=C3\Sc4ccccc4C3=O)cc2Br)cc1	100526658	XQDCGZJSCMBVSV-MTJSOVHGSA-N	516.254	7.429	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)[C@H](Oc2ccccc2)C(=O)Nc2ccccc2Cl)cc1	101022629	XFWWVXXKJHMZAY-LHEWISCISA-N	647.300	10.809	30	50	KKEA	
COc1ccc(/N=C/c2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(/C=N/c6ccc(OC)cc6)c5c4O)c(O)c23)cc1	150350493	VPIHXIZMVDZNTD-DKFPTVNJSA-N	728.842	10.276	30	50	KKEA	
O=C(OCC(F)(F)[C@@]1(F)C(F)(F)OC(F)(F)C1(F)F)c1ccc(C(=O)OCC(F)(F)[C@@]2(F)C(F)(F)OC(F)(F)C2(F)F)cc1	150406135	NLVYXUMQSZIVAV-KBPBESRZSA-N	686.242	6.390	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150472772	QQRZUGDTNAWCKG-TXTDGAROSA-N	678.188	6.845	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1cccc(Br)c1	245228990	KSKQJEYBQNXDSJ-IWANFJPMSA-N	773.521	9.859	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cc1COc1ccc(F)cc1	245238719	ACZOJDSSONXVNU-RZHSECLFSA-N	526.652	7.450	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O	255976764	HMMGKOVEOFBCAU-CEIDZLBLSA-N	512.731	6.839	30	50	KKEA	biogenic
C#CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501018189	NDRAUXUDCINHQS-VYOBOKEXSA-O	757.067	11.023	30	50	KKEA	
C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)c1	1875295405	XGTYXAOPETUZOP-IGKIAQTJSA-N	681.683	6.249	30	50	KKEA	
COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(OC)c(OC)c3)C3=C2CC(C)(C)CC3=O)cc1	672648	XRHSAMLYAPJZDJ-UHFFFAOYSA-N	515.650	6.603	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	998680	QVPHYQXVHPFHMT-GJBXTBEHSA-N	523.677	6.852	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc([N+](=O)[O-])cc1	1151761	ZQUSMECIBQVOEK-UZTOHYMASA-N	502.567	5.451	30	50	KKEA	
CCCCCCCCCc1ccccc1OP(Oc1ccccc1CCCCCCCCC)Oc1ccccc1CCCCCCCCC	6921188	WGKLOLBTFWFKOD-UHFFFAOYSA-N	689.018	15.330	30	50	KKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	8450848	AABSDELTGRHGBY-GOXGLGGOSA-N	529.596	7.118	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9983155	ZVHIJYWMACXCML-SIBVEZHUSA-N	518.679	6.918	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	100558936	NTROTUSUXZALSM-NIYFSFCBSA-N	540.454	5.781	30	50	KKEA	
CSc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	100669824	QNRIIRXYVLYNGM-KMRXNPHXSA-N	548.630	7.428	30	50	KKEA	
O=C(/C=C\c1c2ccccc2cc2ccccc12)c1ccc(C(=O)/C=C/c2c3ccccc3cc3ccccc23)cc1	104195735	VZFIUAFFXORRFQ-MMUCEYJRSA-N	538.646	10.092	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2c1-c1c(cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C2=Cc1ccccc1O	150463774	CIQHPFDTPRWLNZ-UHFFFAOYSA-N	984.543	9.125	30	50	KKEA	
Cc1c(Br)cc(C2(c3cc(Br)c(C)c(Br)c3O)OS(=O)(=O)c3ccccc32)c(O)c1Br	163787974	UTVKWETYMZZUCP-UHFFFAOYSA-N	698.021	6.775	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCC[C@H]2[C@@H]3C=C[C@@H]4[C@@H](CCOS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@H]2[C@H]5[C@@H]34)cc1	248019343	LVQGKIBIYWIVRS-JEMBRTEDSA-N	554.730	5.291	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCCCC/N=C/[C@]34CC[C@H](O)C[C@@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	252694958	SGEXZXVMJBVAKD-YHEYKQGVSA-N	875.157	5.724	30	50	KKEA	biogenic
C[N+](C)=C1C=CC2=Cc3cc4c(cc3C(C)(C)C2=C1)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)CCC4	257373345	XENOFQSJLSZEPN-CHRJYYARSA-O	702.002	5.232	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC=O	601032717	AMDALQITIBLLFZ-XMMPIXPASA-O	524.656	5.392	30	50	KKEA	in-vitro
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1C(=C(O)N(C)C(=O)N1C)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O	1772492844	GLPZBOYQAAZFCE-ZIQYAYLKSA-N	643.436	5.058	30	50	KKEA	
CCN(CC)c1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(N(CC)CC)cc4)c(C)c3)cc2C)cc1	2831975	ADCFIDZLHSOQKQ-USKKBRKXSA-N	530.760	9.164	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	2925025	UENIFCVIKGRYMQ-CHJDUVSTSA-N	564.078	6.511	30	50	KKEA	
Clc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2)c(Cl)c1	8397523	WUDFVVMIMIYDQH-FDAWAROLSA-N	548.478	6.937	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O	19881032	ZJNRULCCWZBPKR-RBISFHTESA-N	503.595	5.181	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	20058074	UVMOHAJWAKLTTG-YUDQIZAISA-N	509.602	5.809	30	50	KKEA	
COc1ccc(Br)cc1/C=C1\CN(C)C/C(=C\c2cc(Br)ccc2OC)C1=O	20115425	OXCYJMNWPPEJGW-GONBZBRSSA-N	507.222	5.210	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC	72399960	ZNZKGWLGVHSOIV-DUEYQWCKSA-N	581.967	9.314	30	50	KKEA	in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	100569346	PQNWKMYWHWDIKJ-PLGUFQJHSA-N	629.753	7.430	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150465554	LSQFNIMMUNAZDD-NNZNMFTDSA-N	706.286	8.401	30	50	KKEA	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](C(C)=O)CC[C@H]34)[C@@]2(C)CC1	253504165	QEJFEIOBCOMMKR-URABYYFISA-N	609.720	5.041	30	50	KKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)c(O)nc2c1	263585449	ITUZLFVORDADMQ-CEXQZHQISA-N	555.539	5.032	30	50	KKEA	biogenic
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccc(OC)cc12)C3=O	263585807	MVQNUHAWXUWHCV-WEPCQLIISA-N	551.595	6.208	30	50	KKEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492310	VPZQQMZIGOADDZ-LENISOCCSA-N	527.709	5.526	30	50	KKEA	
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Br)c2)cc(OC)c1OC	717279	DCWZEKFNWCQOFD-MUUNZHRXSA-N	591.502	6.932	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)sc2c1CCCCC2	3243744	UBIOUKCZOJYJRM-UHFFFAOYSA-N	532.716	5.869	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1C	8922207	RFQWTTGKSATXRV-QHCPKHFHSA-N	515.448	5.076	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1	16729535	WDWSMSSKPVYKCP-NRFANRHFSA-N	506.580	5.200	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2F)cc1OC	20367652	IDNHKNAFDYRKSA-DFXYEROKSA-N	526.608	6.152	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2)cc1OC	20418782	CYUIACPDVJWPCO-JHOBJCJYSA-N	508.618	6.013	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CCCCCCC)cc3)nc3c(C)cccc23)cc1	98050356	HAHIGFFIDLFLFN-UHFFFAOYSA-N	577.809	10.276	30	50	KKEA	
CCc1ccccc1/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/c5ccccc5CC)c4c3O)c(O)c12	150357326	TUOGDJVYZJBEEH-RPLGEVEGSA-N	724.898	11.383	30	50	KKEA	
CCCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	150431425	WWVUDFZEXNEXHX-GDLZYMKVSA-N	650.794	7.558	30	50	KKEA	
O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)c2ccccc21	150458463	PDSOZGOSJJPBLI-UHFFFAOYSA-N	642.575	5.425	30	50	KKEA	
O=C(O)c1ccc(N/N=C2\C(=O)N(Cc3ccc(CN4C(=O)/C(=N/Nc5ccc(C(=O)O)cc5)c5ccccc54)cc3)c3ccccc32)cc1	150591583	MUDPTLMITXANRF-FHSCFTOXSA-N	664.678	5.809	30	50	KKEA	
CCCCCc1ccc(-c2ccc(/C=C3\C[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C(C)(C)C3=O)cc2)cc1	161180967	CHRHRGYTBOPZBF-DEUGPFJRSA-N	675.054	12.539	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253534009	VZPAJJOLRAYDSO-PRPOJAFESA-N	576.822	6.716	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC	1501017341	ONDPKGSAWAOCRS-KTJDVIRZSA-N	744.108	7.138	30	50	KKEA	
CC[C@H](C)[C@H](NC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1	1848442545	AHEGWJGFKBFTOF-UCRAPBFWSA-N	762.256	7.072	30	50	KKEA	
C[C@@H](/N=c1/scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	1875320468	QNXACCVTKUYPAY-LGBQUOJDSA-N	616.889	8.423	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(Br)c2)cc1	861457	RZSFUNNIDRURSS-IBVKSMDESA-N	524.455	6.019	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2758316	SVCBOIXULVRIHT-JRPXNJEYSA-N	576.476	6.870	30	50	KKEA	
Cc1c(NC2=C(Cl)C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(=O)n(-c2ccccc2)n1C	3047886	BHWKKWGJUSERCX-UHFFFAOYSA-N	503.600	6.314	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1)c1ccccc1N2	9246708	WGVUHSVAFYEZBA-QXNWPYRLSA-N	515.569	6.809	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	19848617	FNOWZTMNFWPNII-CRICUBBOSA-N	512.002	5.291	30	50	KKEA	biogenic,in-vitro
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95719239	NIRPXSQCRWXHNZ-UHFFFAOYSA-N	500.095	5.623	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150463053	MDERYTBUDOXSNU-DFXXOVSGSA-N	648.734	6.015	30	50	KKEA	
CCCCCCCCCCCCSC(=S)SCc1ccc(CSC(=S)SCCCCCCCCCCCC)cc1	162510218	RSJPMZRDOGFQEH-UHFFFAOYSA-N	659.240	14.031	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	169745977	VOASJDUTCQKQLE-UHFFFAOYSA-N	516.619	9.754	30	50	KKEA	in-vitro
NC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169799528	YLJKMIXDTZLFEB-SMYKQSBYSA-N	661.105	6.182	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	239433674	YHHURTGNBUXTMH-FHRHNKEESA-N	551.683	6.978	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253498581	APYIVIUDKTVWSJ-LLVHTVDZSA-N	548.724	5.902	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccc(C)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253504161	AYIBIENYUPMCJM-OVYYHENSSA-N	751.108	10.440	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCCO[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@H](O)CO	1501018288	LWYUTLRJYNFGOP-PQFOHFAGSA-N	721.054	11.394	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2nc(-c3ccccn3)no2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442584	BITFGJIWFRKUNN-TTXJDYLMSA-N	749.173	5.096	30	50	KKEA	
Cc1cc(Oc2ccc(CNc3oc(-c4ccc(COc5ccccc5Cl)o4)nc3C#N)cc2)ccc1Cl	1857800563	FQVPEKGIAQDAIP-UHFFFAOYSA-N	546.410	8.405	30	50	KKEA	
CCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)/C=C/CC/C=C(\C)CCCCCCCCC	2332918113	SUBYBSQARMSYNW-CVGNQVTESA-N	726.049	6.300	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	1076369	PCZYCBCLDGOSBO-MYUZEXMDSA-N	545.661	5.478	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2063195	QYDFNLXLLUEMLC-DICHSLLOSA-N	553.655	5.825	30	50	KKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2	4080470	MPBMMLRCOQIGOS-WYOOIXGGSA-N	516.597	6.974	30	50	KKEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc(OC)c1OC	18123069	WZXVINGHMQCOCL-PMERELPUSA-N	526.633	6.098	30	50	KKEA	biogenic
COc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2F)cc1CSc1nc(C)cc(C(F)F)n1	20353473	ZJFZUYZQVIHJQK-YPXUMCKCSA-N	509.554	5.622	30	50	KKEA	
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681836	FQHLOOOXLDQLPF-UHFFFAOYSA-N	632.204	7.776	30	50	KKEA	
C(C#CCC(c1ccccc1)(c1ccccc1)c1ccccc1)#CCC(c1ccccc1)(c1ccccc1)c1ccccc1	101016181	QDUIMDCZLYKUHA-UHFFFAOYSA-N	562.756	9.843	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	150445192	SFWZOGMPTPFLIR-KFLIVHAJSA-N	660.748	7.934	30	50	KKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)c1	222466430	NZAHUMVDGBGOEQ-ZRDJEALESA-N	562.619	5.004	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@H]21	245247142	QEYSIYPZLGDOJI-OPJRRXFGSA-N	570.645	6.204	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253502104	BTKOBXLKOUNJAZ-ZCQMKVPJSA-N	602.900	9.270	30	50	KKEA	
Cc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Nc3ccc(N=Cc4cc([N+](=O)[O-])ccc4O)cc3)c2)cc1	254838412	MGGCVYXREGKWFR-UHFFFAOYSA-N	670.563	8.411	30	50	KKEA	
N#Cc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]3S(=O)(=O)c2ccccc2)cc1	257357602	PAVXJUWEWPSSRT-GOFGTHOKSA-N	553.705	5.613	30	50	KKEA	
C=CC[C@@H](C)C(=O)N1CC2(CCOCC2)C[C@H]1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1	1875294928	PPQFAXRCQCONGV-VWNXMTODSA-N	634.626	5.714	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC	716694	KWQOLQPLGWSUDU-WRGVRERRSA-N	514.578	5.617	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	1082063	OLDNWIDHYRLCSP-FWUCURJTSA-N	569.654	5.826	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1	9934350	LRZCVOJQSGBSRK-IANOAQMISA-N	524.661	7.185	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	95681776	VRJGWRPPKVEMMR-UHFFFAOYSA-N	595.965	7.024	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97969454	LCAIELLCNRGPCV-JGCGQSQUSA-N	600.712	5.282	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100553910	OEBREEWZVQKZTE-VCTRWQRLSA-N	567.682	6.216	30	50	KKEA	
FC(F)(F)C(=C(NC(=S)Nc1ccc(I)cc1)C(F)(F)C(F)(F)F)C(F)(F)F	110361669	KEOQKSAXKHEORC-UHFFFAOYSA-N	558.154	6.154	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2cccc(Br)c2)cc1F	150483263	ZJOPOESRAQECML-SANMLTNESA-N	646.563	7.977	30	50	KKEA	
N#C[C@]1(c2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1	150493461	JMNMOOUWRKLFMB-TXTSNRKZSA-N	839.249	11.401	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCC	196309898	PMJWTCJLKHWHHE-GDLZYMKVSA-N	512.816	8.836	30	50	KKEA	
COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccc(Cl)cc2)cc1	215864076	HGZPNLFIVPZARE-UGDMGKLASA-N	511.021	7.516	30	50	KKEA	
COc1cc([C@H]2C(C(=O)O[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC	252452364	DUGGFXFHRQSRIJ-PBCWPWPGSA-N	543.660	6.039	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(OC)c(O)c2)cc1	1461030	ITQPCVJUGURINT-ROTAYESASA-N	570.642	5.427	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cccc(C)c3n2)cc1	2311774	QSGXHIJGFXDNOP-UHFFFAOYSA-N	514.065	8.416	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(Cl)cc2Cl)cc1	2757430	UEAVJGVLWKYQJG-DNOBIOAJSA-N	526.460	6.849	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Br)cc1	2926195	XTUMXOQPPWQDGX-UUOWRZLLSA-N	530.846	5.654	30	50	KKEA	
COc1ccc(OCc2ccc([C@H]3C(C(=O)Nc4ccc(C)cn4)=C(C)NC4=C3C(=O)CC(C)(C)C4)o2)cc1	13882195	MLTKUGOUOJXJOY-LJAQVGFWSA-N	527.621	5.813	30	50	KKEA	
COC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575112	UMADKHFVSXRTGY-NQXXGFSBSA-N	510.096	5.032	30	50	KKEA	in-vitro
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100573414	PAYVBYUVHZEZCN-DNOBIOAJSA-N	600.937	7.054	30	50	KKEA	
Cc1ccc(/N=N/c2ccc(N/C=C3\C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(c5O)/C(=C/Nc5ccc(/N=N/c7ccc(C)cc7)cc5)C(=O)C(O)=C6C(C)C)c(O)c43)cc2)cc1	150416218	YGUPEEUNSXQVSW-YBWFTTNVSA-N	905.068	14.751	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCc2ccccc2)cc1	150662683	HDZBNBDAUCESDU-DXGJBRBSSA-N	706.857	7.539	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	169682891	OFYFKDBIJRFJOG-SYENHDJVSA-N	547.648	5.723	30	50	KKEA	
C=CCO[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](OCC=C)[C@H](OC(=O)c2ccccc2)[C@@H](OCC=C)[C@@H]1OC(=O)c1ccccc1	257358426	UHHXPVTXALCQTO-BBUDAPOESA-N	612.675	5.390	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016281	ISKUBHYPLQMTBH-GGDMTQDZSA-N	943.099	8.954	30	50	KKEA	
C=CCOC[C@@]1(C(=O)N[C@@H]2CN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(Cl)cc4)c3)C[C@H]2c2ccc(F)cc2)CN(C(=O)OC(C)(C)C)CCO1	1875293849	FLVDULVOMAJKHV-DSLQOPAZSA-N	831.791	6.447	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\[C@@H](C)c2ccc(Cl)cc2Cl)N(CCc2nnnn2-c2ccccc2)C1=O	2325874716	YEWATFCXVICPIW-LXSSDLPGSA-N	608.555	5.910	30	50	KKEA	
Cc1nn(-c2ccc(F)cc2F)c2c1C(Cl)=C(/C=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2	2182349	HOKAKXLPGHQCKV-AOJZPQQRSA-N	534.838	7.491	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355435	KOPJVESHNJQPNM-VWLOTQADSA-N	576.671	6.073	30	50	KKEA	
COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2CC(C)C)cc1	12401467	FOBLHNRSESQCLT-OHMGWRBWSA-N	511.978	5.479	30	50	KKEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12	14530904	JUQKGQALLPFDGF-FQEVSTJZSA-N	531.657	5.679	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	24116235	BFCQSMJGXRPFGN-MHZLTWQESA-N	504.627	5.045	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	25783439	ALJLZIGQSGGHEM-WINIVTDRSA-N	518.444	6.697	30	50	KKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	100669819	QNRIIRXYVLYNGM-RBTNQOKQSA-N	548.630	7.428	30	50	KKEA	
N#Cc1c(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nn(-c2ccc(Cl)cc2Cl)c1Oc1ccc(Cl)cn1	101174879	RPFWJOYRJKWIOD-LXIYXOSZSA-N	502.789	5.810	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150343777	AUFAGMAKCNOJNR-GWWFNUOLSA-N	980.146	10.364	30	50	KKEA	in-vitro
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@H]3CC[C@@]12C	257349590	PDQICVUSZAAKRF-FKLHHLDASA-N	522.770	7.435	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016461	XIBQVFRCUJZPTP-QPHSSEQZSA-N	943.099	8.954	30	50	KKEA	
C=CCCC1(C(=O)N[C@H](C)[C@@H](NC(=O)C(C)(C)CC=C)c2ccc3ccccc3c2)CCN(C(=O)OC(C)(C)C)CC1	1776004120	GLUWXTLEVZYKKZ-VAVYLYDRSA-N	575.794	7.088	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCCc2ccco2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443365	KSRKYAWFGCYXSF-SNQYJWPFSA-N	684.138	5.634	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2925781	UWDIUZFHZKBKAN-JRYPVQGPSA-N	569.701	7.413	30	50	KKEA	
C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4sc5c(c4C#N)CCCCC5)n(-c4ccccc4)c(=O)c23)C1	3267691	ZAJUOORJSVZYHE-KRWDZBQOSA-N	560.770	6.505	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1	19804589	ITIBYLFQDOXKNL-XMMPIXPASA-N	516.391	5.770	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	100579372	MGLBASKIJQATJT-ZOYWYXQUSA-N	542.720	6.779	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100674626	PLSCTKJFHNSZEB-UUWRZZSWSA-N	607.703	6.776	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1ccc(Br)o1	150350956	SPWCDBNAIYQNNB-UHFFFAOYSA-N	616.124	7.353	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	150400491	NYGXGFMABGNCBA-XBBWARJSSA-N	646.600	6.141	30	50	KKEA	
CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)c(Br)c1OCc1ccccc1Cl	150508796	LIXWQIXQIJVAOJ-GDLZYMKVSA-N	712.891	8.656	30	50	KKEA	
O=C([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	169795605	NNBQJBPSZUKMBM-PWNYCUMCSA-N	598.074	6.626	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@H](CO)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	248299189	ZFUXWVVVWGWGPQ-NSSKNNNCSA-N	684.144	10.849	30	50	KKEA	biogenic
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@@]4(C)[C@H]3CC[C@]12C	252441467	WXFMGCVRGSIXOB-LRVKLCKBSA-N	560.772	5.451	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254401406	FZFTUTOQKMIXAT-KSAIOEIVSA-N	735.827	5.429	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@H](C)CO5)[C@H](C)[C@@H]4[C@]23C)cc1	257347452	IDRXMKKUUVPKNE-VOBSFDNWSA-N	755.008	7.387	30	50	KKEA	
Cc1cc(Cl)ccc1Oc1ccc(F)cc1/C=N/n1c(-c2ccc(N3CCOC3=O)cc2)cs/c1=N/c1cccc(Cl)c1C	1875320085	GBCUMWSOBBADLM-DDHQDDPRSA-N	647.559	9.143	30	50	KKEA	
C#Cc1cccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)c1	2924898	OLZPTKKCMHTOSQ-UHFFFAOYSA-N	562.837	5.519	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	19770395	QYPCEJDCLIVNLB-NJHZRGNWSA-N	523.629	6.199	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCc1ccccc1	150439928	KUHBNGFSFAQCBP-SZYGQJGOSA-N	728.248	7.859	30	50	KKEA	
COc1ccc(Br)cc1/C=C1/C[C@@H](C(C)(C)C)C/C(=C\c2cc(Br)ccc2OC)C1=O	245226490	ZJFUERLOQULAKO-MZZMTWHPSA-N	548.315	7.721	30	50	KKEA	
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1	253505659	XOHVXTSZCPGRLC-SYJCBOMESA-N	742.777	5.323	30	50	KKEA	
C=CCOCC(=O)N(C)C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1	1875294141	BOLGFQFRXJUFRB-XMMPIXPASA-N	628.113	5.396	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	861487	PCNVRXKFYOQXIS-DFXYEROKSA-N	561.675	5.959	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(OC)cc2)cc1	2026059	WNEJMDOIWKHPFQ-WNSROMTISA-N	503.642	8.094	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2927167	YZGUKALYVHZALZ-PPHZAIPVSA-N	510.461	7.231	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(Br)cc2)cc1	2963231	XUBGKVMJZNTWOM-CAQRMWTPSA-N	552.512	8.848	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccccc2F)nc1C	5927820	GLTAZSUVMUFFPX-QFIPXVFZSA-N	536.581	5.423	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	8413543	IIUPCVBQLSHZBF-QHCPKHFHSA-N	510.432	5.486	30	50	KKEA	
Cc1cccc(Nc2nc(N/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)nc(N3CCC(C)CC3)n2)c1C	33353375	SZHXDBFTRLUDHA-XZYGTATASA-N	579.152	7.571	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C	97966903	GJHOIVAKCYIXDO-HKBQPEDESA-N	548.639	7.140	30	50	KKEA	
CCCCCCCC(=O)Nc1ccc2nc3ccc(NC(=O)CCCCCCC)cc3[n+](-c3ccccc3)c2c1	97973085	RITFGKINFUMEFB-UHFFFAOYSA-O	539.744	8.263	30	50	KKEA	
CCCCCCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCCCCCC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	101772633	WXLGICNTPAGZCR-UHFFFAOYSA-N	586.732	7.904	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1	150435589	PMSLSEYZZZLOFU-CCZMWYOPSA-N	741.891	8.911	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463707	HZMUETVAUGBJME-LOOKCOSASA-N	648.206	7.612	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)c1cccc(C(C)(C)C)c1	169818388	UXQSQZRTVKOTFA-UHFFFAOYSA-N	669.296	16.403	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253533211	CYWWELYHCZFKIG-JCJXIXMSSA-N	534.697	5.339	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCc1ccc(C(=O)O)cc1S(=O)(=O)NN=c1sc2ccc(S(=O)(=O)C(F)F)cc2n1C	257347700	QVCBSCKXVOVPQN-UHFFFAOYSA-N	701.924	7.752	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1	409413763	HRYLKQWUHMORJF-GDLZYMKVSA-N	513.682	7.811	30	50	KKEA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	2542855	ARKVHCZSGUSHKQ-VULFUBBASA-N	532.847	6.041	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	2731664	FCAUSICTNCICAB-FNZWTVRRSA-N	512.071	6.007	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	9680309	ZCFRLLZAVWCIRM-UZTOHYMASA-N	522.041	6.292	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(C)sc1C	9993474	XGJOMJMVUSVRLG-BUUDZMLXSA-N	523.651	5.087	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl	59734953	RBGCPWRMSHTDDU-QHCPKHFHSA-N	595.194	6.797	30	50	KKEA	
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC	95618128	UDXANBFMQUOKTQ-UHFFFAOYSA-N	681.096	12.918	30	50	KKEA	endogenous,in-man
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97966802	SZSIFYPSIFGBMB-JGCGQSQUSA-N	600.712	5.282	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	100701550	ZQWVXDYWSAPKDQ-NRFANRHFSA-N	587.883	8.249	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344360	IJDRCJGYWUCJTR-REXQBJLCSA-N	828.109	8.619	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC	150445472	XTVCFUUUUOBNOQ-ZORLYMSLSA-N	644.746	7.060	30	50	KKEA	
CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccc(N2CCCCC2)cc1	252609846	HWFRBCCOKXECLU-OOBWJGTRSA-N	540.179	8.167	30	50	KKEA	
O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1	253407817	KFDMSDYLRRDLBP-ANRZFROFSA-N	536.492	5.473	30	50	KKEA	biogenic
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253530341	RRLQCDVGNBTFIN-RGYHIWKOSA-N	566.739	5.069	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	254708908	RZXBGWPMHWRIBW-FKPUHEHZSA-N	875.412	6.040	30	50	KKEA	biogenic
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NCCN(CC2CC2)C(=O)C2(CC=C)CCCCC2)ccc1Cl	1875293859	FYCULWDQPOCSSI-UHFFFAOYSA-N	616.199	6.355	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccc(Cl)cc3)s1)C(=O)C[C@H]2c1ccccc1	1445906	CEVWNRSHUOREEW-IBGZPJMESA-N	510.084	6.648	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br	2775556	FXZNIJIPEAPBSX-CLOONOSVSA-N	510.428	5.390	30	50	KKEA	
N#Cc1ccc(Oc2ccc(NC(=O)c3cc(C(=O)Nc4ccc(Oc5ccc(C#N)cc5)cc4)cc([N+](=O)[O-])c3)cc2)cc1	2952574	HDUBBTYUXZZWQS-UHFFFAOYSA-N	595.571	7.427	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1	8384793	JMJUELIXBYXLOR-JGCGQSQUSA-N	507.678	6.919	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(OC)cc2OC)cc1	19830818	QYFOWFHGFDHNCE-URAOTHONSA-N	531.649	5.950	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c(OC)cc1Br	59596025	YCBDKRQXCXWNPC-KRXBEKAOSA-N	572.452	5.143	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509474	XHSQOFXPJDAERL-JPZYQRIQSA-N	648.550	6.676	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1	150655541	WQXOZFWSVBEZPH-DGPALRBDSA-N	646.851	9.847	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C	252347102	VPZQQMZIGOADDZ-HTCFRLOMSA-N	527.709	5.526	30	50	KKEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C	252679575	OMBMUDBCQYAALW-VSZHYNBNSA-N	522.686	5.297	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](OCc3ccccc3)OC[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1	257346979	KHNVYKHXMVIBEJ-XEXPGFJZSA-N	574.695	5.813	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1	257350441	XMGNMSAMPZFGJW-FONZETKDSA-N	558.869	8.161	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501016433	WBOZIXHPUPAOIA-FRHYERLBSA-N	810.255	10.284	30	50	KKEA	
C=CCC[C@H](CC(C)C)C(=O)NC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1)C1CCCC1	1875294146	BPHIKLWGLADOCY-VAVYLYDRSA-N	648.697	7.408	30	50	KKEA	
Cc1cc(C(C)(C)C)cc(C)c1CCN=C(NCc1ccc(F)cc1)NC[C@H](c1c(F)cccc1F)N1C[C@@H](C)O[C@H](C)C1	2325830151	AQTVMYXOQVEBSD-AHYUKCMYSA-N	608.793	7.147	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(O)c(OC)c2)cc1	2757866	YWVFSGMVALMWGX-IPBJYNAHSA-N	555.627	5.393	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2F)cc1C	5355568	ZJMNTAIQMFXJSG-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
CCCC(=O)C1=C(Nc2ccc(-c3ccc(NC4=C(C(=O)CCC)C(=O)CC(C)(C)C4)cc3)cc2)CC(C)(C)CC1=O	8425413	XTPODKPRQNYEKO-UHFFFAOYSA-N	568.758	8.202	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	59603019	FVXLBLQUPPLQDO-RUZDIDTESA-N	549.697	5.196	30	50	KKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34	100545835	FAXRWJMTLJBKAD-UHFFFAOYSA-N	505.768	9.344	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S	100839796	YHNSETBOXYLEIR-XHPQRKPJSA-N	519.736	7.418	30	50	KKEA	
CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(CN3CCCCC3)c2O)c(O)c(CN2CCCCC2)c1	102319923	QWZFCHMBYWXSLV-RUMICSQKSA-N	628.946	8.514	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118917805	WDPYZTKOEFDTCU-XEQQCOOXSA-N	630.882	7.928	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1\sc2cc(Cl)cc(Cl)c2n1C	150389024	LHEROMPUMPHORR-NMSHJFGGSA-N	672.741	8.899	30	50	KKEA	
CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253505791	LSZOKMBLNYAFQW-SSGXQLIISA-N	631.807	5.377	30	50	KKEA	
COc1cc([C@H](CC(=O)N[C@@H](CCSC)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824905712	YTUUQMIKOACBMQ-KICBIZMNSA-N	836.360	5.026	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2nc(-c3ccccc3)cs2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443251	AFZTVAOKXLKNHP-AULMPHDDSA-N	763.265	6.774	30	50	KKEA	
C=C(C)[C@@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12	2038406270	LXCNPSDULNZQOW-YCBYBTORSA-N	572.874	9.262	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1	2188100	INALLXFPHQCRPN-LJQANCHMSA-N	507.837	5.508	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2727131	KLCSSTSCRBIOQM-QHCPKHFHSA-N	545.554	5.783	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	2851489	KNCAZDBSKRXPGX-SFHVURJKSA-N	532.695	5.426	30	50	KKEA	
CCc1nc(N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)c2c3c(sc2n1)CCCC3	6142349	NOBGTZYCCOTBJX-UHFFFAOYSA-N	535.265	5.426	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC	8195625	QUVZKDZYEOYGKV-HHHXNRCGSA-O	551.770	6.609	30	50	KKEA	in-vitro
O=C1/C(=N/Nc2ccc(Cl)c([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1	8397532	VELQTEBILFDDQX-XAYXJRQQSA-N	502.943	5.591	30	50	KKEA	in-vitro
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cccc(OC)c1	14944737	NUIKJYLRGYAXQU-VHSZZVNMSA-N	519.594	5.606	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCC)Cc1cc(Cl)c2cccnc2c1O	97973056	QQGHXPHRLGGVHI-UHFFFAOYSA-N	773.584	13.445	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1	150426361	YOQFDFNZDWOERT-QNIVJUIWSA-N	634.135	6.220	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457828	NGDBHKLVKGCDLV-HWTUVFLMSA-N	678.232	7.621	30	50	KKEA	
COc1cc([C@H](CC(=O)NCCc2ccc(O)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596495	YJKBNTFMLATQHR-GHRDFSIASA-N	652.096	5.045	30	50	KKEA	biogenic
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1OCCc1ccc2c(c1)CCO2	824739451	PUUCRYVHVRGFFN-BHCPRWRFSA-N	685.133	5.059	30	50	KKEA	biogenic
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1445845	KTTUXHBOXPHYCW-KRWDZBQOSA-N	500.020	6.151	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2924207	AOTWQGYATWFGEY-BTYSJIOQSA-N	558.472	6.433	30	50	KKEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc6ccccc56)c(OC)c4)c(=O)n32)cc1	8424329	NZZXUJCBKAZYBS-DXUGRCAZSA-N	716.597	6.178	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97969427	WDJBJSBOOZICDU-WJOKGBTCSA-N	570.686	5.273	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2cccc(OC)c2)nc1C	100680366	BKOVKFNRELTAIT-XMMPIXPASA-N	562.644	5.765	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4C)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br	150429558	UZLVCTGOFWGVQO-SATIQFTFSA-N	642.462	5.052	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12	198943041	PKQBGWDNBVWQDJ-MOVYAIRMSA-N	644.616	6.539	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCCc5ccc(OC)cc5)c3)CC(=O)O4)C2=O)cc1	217951118	SDEBCXRUENXZGH-ZOUCTGKASA-N	548.591	6.383	30	50	KKEA	biogenic
COc1ccccc1[C@H](CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)c1c[nH]c2ccccc12	253399060	COPMMUABHNCDCQ-QVYSEMLRSA-N	592.648	5.480	30	50	KKEA	biogenic
CCCCCCCC[C@@H](CCCCCC)Cn1nc2c(-c3ccc(Br)s3)c(F)c(F)c(-c3ccc(Br)s3)c2n1	1501018254	OGFVBTYFQPBCTH-HXUWFJFHSA-N	701.585	12.029	30	50	KKEA	
CCOC(=O)[C@]1(C)C(C(=O)C(=O)Nc2nc3ccccc3[nH]2)=C(Nc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1	1848444137	ORWOIKLHFXZKRT-LJAQVGFWSA-N	681.341	5.330	30	50	KKEA	
CC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524678	SUWHMNAUNKVHPZ-JYDDBZBHSA-N	651.805	6.578	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	649401	DJHXYBNVYWCTLM-XMMPIXPASA-N	512.400	5.178	30	50	KKEA	
CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2F)cc1	8892457	OFPQCFFONIGVDK-SSEXGKCCSA-N	512.625	7.461	30	50	KKEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	100498601	YTDONTYBJJWRCK-XBLLBSOESA-N	534.262	8.018	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	100701895	SJJXPCBRBAPKLM-OAQYLSRUSA-N	508.987	7.487	30	50	KKEA	
C/C(=N\N=C(/C)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1	150346389	WTMHFLROXKPDNZ-VLMNQWLNSA-N	635.486	9.359	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1	150463204	RFPIPEUKSBZXFL-FCLPXNLHSA-N	641.815	7.658	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150463398	NAZIKHTWASDAMV-ZAOVDLIJSA-N	685.868	8.056	30	50	KKEA	
CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C	253476173	YZBLFMPOMVTDJY-CBYMMZEQSA-N	639.830	5.729	30	50	KKEA	in-man
COc1ccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(OC(=O)c6ccccc6)c(c(c5C4=O)C2=O)C3=O)cc1	254312798	XCQMJKQCCMJJOM-RRPBDCLGSA-N	921.009	6.592	30	50	KKEA	biogenic
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C	257347574	LKBMNSVERNPXCG-LFXJNHLXSA-N	558.781	6.496	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	635127	BHNPMPBMDCCHIO-HXUWFJFHSA-N	542.997	5.082	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1	1461076	GHMDXZNDOATLDF-DFXYEROKSA-N	540.616	5.418	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	2026103	SHTHKAMHJXRPQD-GJBXTBEHSA-N	518.613	7.994	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	2757360	XBFRAEIYRPJVJA-YUDQIZAISA-N	525.601	5.385	30	50	KKEA	
C#Cc1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1	2924890	LFWGOFZVXKAFRS-UHFFFAOYSA-N	528.524	5.314	30	50	KKEA	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(I)cc1	3617541	WUYQUZNSRAPRLN-UCXBAENPSA-N	565.767	5.049	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355902	UHNPQBGQBUFRRV-QFIPXVFZSA-N	520.607	5.508	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	97950767	HUADMUIHVDLSTB-XMMPIXPASA-N	551.068	8.494	30	50	KKEA	
C=C(C)[C@@H](CCC=C(C)C)[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O	100017711	GRBCIRZXESZBGJ-PWMSFCGJSA-N	602.812	8.915	30	50	KKEA	in-vitro
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	100871314	KDAAWTLOIQPXEB-VHXPQNKSSA-N	523.680	5.222	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC	111399935	MZOBWBAHWLTJCC-UUWRZZSWSA-N	610.961	10.967	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1	150355346	MQFMFGVZJCMXNZ-KIBLKLHPSA-N	613.194	8.332	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC	150563227	XGMMADXONKETMF-OIVUAWODSA-O	931.439	16.705	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	239164919	NECKDIUOBMCBCN-LCAJTWGOSA-N	540.454	5.867	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C(=C/c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253506294	SLEOSPFLNGKQLW-VVXCRJMWSA-N	592.908	11.469	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NC[C@H](c3ccc(F)cc3)N3CCOCC3)CC2)ccc1[N+](=O)[O-]	1875320066	FIHKGCUJNKBAIT-WJOKGBTCSA-N	673.617	5.823	30	50	KKEA	
CO[C@H]1C[C@@H](CN2C(=O)[C@H](CC(=O)Nc3ccc(Oc4ccccc4)cc3)S/C2=N/c2cccc(O)c2)C1	1875350753	ZCAPXBOHEKNUOH-POKUPZCZSA-N	531.634	5.570	30	50	KKEA	
CCN(CC)c1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccccc2)cc1	13475661	VLWZEPLRYGUSMQ-BZUZNSEFSA-N	516.692	6.720	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85585102	LYYHRRPTEXPVOR-SYEOQEKUSA-N	836.101	11.726	30	50	KKEA	endogenous,in-man
Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1	95681698	PMXVBJFBLLGPKO-UHFFFAOYSA-N	586.288	6.413	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100678328	WNIWCNHPCHFSAU-HHHXNRCGSA-N	622.740	6.633	30	50	KKEA	
CCCCCCCCCCC/C(=N/N=C(/CCCCCCCCCCC)c1cc(C)ccc1O)c1cc(C)ccc1O	102302307	KCRUIIXCGBRRDI-OVTCTGMWSA-N	576.910	11.750	30	50	KKEA	
Clc1ccc(/C=N/Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N(c3ccccc3)c3ccccc3)n2)c(Cl)c1	150349718	GZPUUIVMTSLCMH-JZFGTTBJSA-N	622.347	8.847	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)c1ccn(C(=O)CCCC(=O)n2ccc(C(=O)CCCCCCCCCCCCCCCCC)c2)c1	150387984	XPQVVOYIEWWGRD-UHFFFAOYSA-N	763.205	15.329	30	50	KKEA	
CCCCCCCCOc1ccc(Nc2cc(Nc3ccccc3/N=C/c3c(O)ccc4ccccc34)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	150399516	VOYFLIZRLADAMC-XPGZBYHPSA-N	647.732	10.339	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3ccccc3F)ccc2O1	150472714	JVGWSARPEKHLOS-WGQAXHKASA-N	628.534	7.226	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(OC)cc1	150483896	XXEMDMQAUGXMTQ-QYBWLIAMSA-N	704.934	10.851	30	50	KKEA	
COc1ccc(NC(=O)[C@](F)(C(F)(F)F)C(F)(F)N2C(F)(F)C(F)(F)N(C(F)(F)[C@](F)(C(=O)Nc3ccc(OC)cc3)C(F)(F)F)C(F)(F)C2(F)F)cc1	150627854	YWFHWZFZHNROLA-ROUUACIJSA-N	828.398	7.997	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCC(=O)O	220111682	NYYSLMWNYAMUTQ-UHFFFAOYSA-N	518.776	6.806	30	50	KKEA	
O=[P@](Oc1ccccc1)(O[C@@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	253488169	YPPNORZEXLOFMQ-GDOMRLTRSA-N	790.378	11.626	30	50	KKEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C	257347575	LKBMNSVERNPXCG-OUZUYJIRSA-N	558.781	6.496	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	261519604	KDEYEEYMIPNKIJ-MMDAMLPESA-N	974.412	8.332	30	50	KKEA	
C=CC[C@H](C)C(=O)N1CC2(CCOCC2)C[C@@H]1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1	1875294923	PPQFAXRCQCONGV-LADGPHEKSA-N	634.626	5.714	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	1458999	MFXGBKBDLNCGPF-JPZYQRIQSA-N	520.585	6.511	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1	2759149	GWEFGFHLGDWRBG-SANMLTNESA-N	550.486	6.682	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	2926352	JWCPNUPUQPJQTG-CPJSRVTESA-N	526.496	6.107	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2927099	PPDVPSDWFKHACX-PZGXJGMVSA-N	530.020	6.029	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2Cl)cc1	33354696	KTDIKEKGDOVVHM-JXSYCYSGSA-N	619.161	8.639	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc(Br)c1	97966915	KBLOTZLXUJBOEP-MUUNZHRXSA-N	577.519	6.257	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c(C)c1	97969103	NKGJHXOTQOSOLL-SANMLTNESA-N	571.512	5.237	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	100678335	HWYCZCRKQABHDR-AREMUKBSSA-N	608.713	6.243	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1	150435628	RWRGISZWCFFKKW-HTDBSKDNSA-N	632.738	7.532	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150460454	ALQKXVGNBJDBLA-QMDVFYPZSA-N	661.777	7.107	30	50	KKEA	
Cc1ccc(S(=O)(=O)NP2(=O)Oc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc4c3-c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc34)O2)cc1	169809482	JZZACFBEACFLDL-UHFFFAOYSA-N	925.684	14.235	30	50	KKEA	
O=C1C=CC(=C2Nc3cc(S(=O)(=O)c4ccc5c(c4)NC(=C4C=CC(=O)C=C4)C(c4ccccc4)=N5)ccc3N=C2c2ccccc2)C=C1	195798162	UKURGMNYUQFWRB-UHFFFAOYSA-N	658.739	7.510	30	50	KKEA	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCCCC)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441004	AGIALSQRFZTBOP-BHVQYELWSA-N	551.768	6.592	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	728232	FASBZLRDICDYMV-LGGPFLRQSA-N	501.623	5.941	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2coc3ccc(C)cc3c2=O)cc1	1129799	PETUSRGDYYUVQO-JRPXNJEYSA-N	551.595	5.808	30	50	KKEA	
CCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	1191740	ZANSTMFXQNWUCU-UHFFFAOYSA-N	503.433	6.257	30	50	KKEA	
CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	3977823	OBZHEBDUNPOCJG-WBXJDKIVSA-N	570.767	6.828	30	50	KKEA	in-man
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	4577713	QKCMKUNMRQLIII-STXXVOARSA-N	570.925	5.880	30	50	KKEA	
N#Cc1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2F)c1	43172139	SBUUICLVCQQMFP-UHFFFAOYSA-N	573.227	5.388	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	100690511	YTKPKXCUPUVGMV-DWXRJYCRSA-N	570.505	5.836	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCC)c3ccc(Br)cc32)SC1=S	100893064	BZCMNJCXSUAAQA-DQRAZIAOSA-N	537.589	7.308	30	50	KKEA	
CCCCCCCC[C@H](O)c1ccc2c(c1)OCCOCCOc1ccc([C@@H](O)CCCCCCCC)cc1OCCOCCO2	101011309	LRQDDDXIBBXZBZ-HEVIKAOCSA-N	644.890	8.517	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1	118912784	RNZDACWUXZHQMI-CRQOXBRUSA-N	540.854	9.110	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150343387	JWVXCFSNEOMSHH-DXQCBLCSSA-N	779.285	15.648	30	50	KKEA	endogenous,in-man
CCCCc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(Cl)cc4C(=O)c4ccccc4)C3=O)n2)cc1	150416009	DFGVVDDVELNBRF-IJGATTDUSA-N	663.159	8.164	30	50	KKEA	
FC(F)(F)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCN(c3nc(Nc4ccccc4C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n3)CC2)n1	150431815	QGDQFKHOUWMNQM-UHFFFAOYSA-N	894.522	8.652	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150462852	GDOOMUPVZBWQEQ-LCWNDPLPSA-N	634.710	6.842	30	50	KKEA	
CCCCCCCCCCCCCCC[C@](O)(CC)[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169817345	JETQITUBPKDAHB-BHVANESWSA-N	528.897	8.318	30	50	KKEA	
C=CC[C@H](C)C(=O)N1CC[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)[C@H]1CC	1875295208	TZYUKEJTGBBTGC-PNTFMKQHSA-N	578.562	5.696	30	50	KKEA	
CN(C)c1cccc2c1C(=O)C=CC21[C@H](c2ccccc2)c2ccc(N(C)C)c3c(N(C)C)ccc(c23)[C@H]1c1ccccc1	1867752	WIJROHVCZXZVRL-LJEWAXOPSA-N	577.772	8.006	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1	2105667	GEEMMAFOQCFWSG-MHZLTWQESA-N	574.519	6.528	30	50	KKEA	
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC	58633649	OKLASJZQBDJAPH-RUZDIDTESA-N	536.687	7.393	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC	62624847	YFWHNAWEOZTIPI-QNGWXLTQSA-N	705.011	12.074	30	50	KKEA	biogenic
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O	64858333	KLRDCIPGNCOJEG-GDLZYMKVSA-O	652.827	7.188	30	50	KKEA	in-vitro
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100556449	AIEMBPNUZVCPNN-NYFMKLKXSA-N	581.665	6.124	30	50	KKEA	
CCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1Cc1c(OC(=O)CCCCCCCCCCC)ccc2ccccc12	150409724	QJWVYYXRVFMISH-UHFFFAOYSA-N	664.971	13.236	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509646	ORLUHVRMNFWKHC-WRGVRERRSA-N	640.571	6.808	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	161857993	KGLAHZTWGPHKFF-FNNFEEQVSA-N	857.399	17.317	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	195996331	VAFVPAKNJFBOFX-HKIWRJGFSA-M	571.519	10.913	30	50	KKEA	
COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccc(Cl)cc2)cc1	226622673	HGZPNLFIVPZARE-WKRVVKTRSA-N	511.021	7.516	30	50	KKEA	
C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	230144209	FISZGMLXLXEGJB-KCEHZKJRSA-N	530.716	7.987	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)/C(C)=C(\C)C(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@H](CCCCCCCC)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@@]12C	253505771	LMRLDJDATYPZAG-GVJCBGMOSA-N	881.424	16.806	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2ccc(CC)cc2)N(CCC(C)C)C(=O)N[C@H]1c1ccc(Cl)cc1Oc1ccc(C)cc1C	2325835291	INWVYQFXZRSZKT-HKBQPEDESA-N	603.159	7.967	30	50	KKEA	
Cc1ccc([C@H]2C3=C(C[C@@H](c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651841	PMVSCENVRKXHOM-DFXYEROKSA-N	515.009	6.414	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	1003447	WKKKBWRMORZDQH-WHLCRQNOSA-N	501.970	6.559	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1	2774621	PZVNRLFAXIEVKY-FQRUVTKNSA-N	512.071	6.007	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2c3ccc(cc3)CCc3ccc(cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	3136853	YWGAOZNWRZXSJO-LOYHVIPDSA-N	548.682	5.995	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(Br)cc1	8395959	UUZXFWTYLIERMI-MUUNZHRXSA-N	515.451	6.835	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C	24081338	KWXLEIHKERHLAE-HSZRJFAPSA-N	515.448	5.076	30	50	KKEA	
O=C(NN1/C(=N/c2ccccc2)SC[C@]1(O)c1ccc(Cl)cc1)c1cccc(Br)c1	25560113	ISJZZBUXMOFOIT-JSIHEXFSSA-N	502.821	5.329	30	50	KKEA	
O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Nc3nc(N4CCOCC4)nc(N(c4ccccc4)c4ccccc4)n3)c2)c1	68572906	NKXCCLIJXWJVHQ-STKMKYKTSA-N	588.628	6.286	30	50	KKEA	
CCCCCCCCC/C(=N\N=C(/CCCCCCCCC)c1ccc(OC)cc1)c1ccc(OC)cc1	100166316	IQNANLDEJZQXJK-LBYUQGKWSA-N	520.802	10.179	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCCC)cc2)nc1C	100680362	QVPOHYXASYVVJH-SANMLTNESA-N	590.698	6.545	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	100691259	MJSZSJQPURWNNM-FQRUVTKNSA-N	556.522	6.116	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	100701581	DFZFMALKTHJEQO-OAQYLSRUSA-N	526.977	7.626	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2C)SC1=S	100839775	FCVUIJUUYFWWOH-OOAXWGSJSA-N	533.763	7.808	30	50	KKEA	
CCCCCCCCCCCCC(=O)Oc1ccc(OC(=O)CCCCCCCCCCCC)c(Cl)c1	101011736	KMTSOUNVIYOOIR-UHFFFAOYSA-N	537.225	10.773	30	50	KKEA	
C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1	101350300	GTLQGGYBPMCDJY-IMVLJIQESA-N	506.473	6.382	30	50	KKEA	
O=[N+]([O-])c1cccc(/C=N/c2ccc3c(c2)S(=O)(=O)c2cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc2-3)c1O	109981739	WDORNDLENXOULL-OCHFTUDZSA-N	544.501	5.229	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150463327	JRXFWVPVMBRSDX-JDDIYYEHSA-N	641.496	5.221	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150464011	DXVHJJDRGKOWGR-MEDZALOKSA-N	623.481	5.731	30	50	KKEA	
COc1cc(-c2ccc(/N=C3/C(=O)N(Cc4ccccc4)c4ccccc43)c(OC)c2)ccc1/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21	150564132	ODDLEDIEOGXKBV-WLVHBXHQSA-N	682.780	8.706	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)ccc1OC	239433615	YEBULHLZEGWWME-FEPJPAMPSA-N	584.507	6.178	30	50	KKEA	
CCCCCCCC/N=C1\N=C2C=CC(C)=CN2C(=O)\C1=C/c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158195	XPOQJNAFWCRFFZ-KDZUSVPBSA-N	548.756	5.201	30	50	KKEA	
CC(C)C/C(=N\c1ccc(COC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1)C1=C(O)CC(C)(C)CC1=O	1857524440	BHDQEOLPKMRQEQ-GQVZARDDSA-N	680.798	7.822	30	50	KKEA	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl)c1ccccc1	1875294272	PVYWINKGKSUWLV-IOWSJCHKSA-N	681.255	6.168	30	50	KKEA	
Cc1cc(C(C)(C)C)cc(C)c1CCN=C(NCC(=O)N1CCCCc2ccccc21)NC1CCOCC1	2325852357	BKEVGTVABCLBHF-UHFFFAOYSA-N	518.746	5.227	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1202084	RCYREOWYMTYXMJ-FKAPRUDGSA-N	523.629	5.851	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nc2scc(-c3ccc(F)cc3)c2c1=O	2087957	UKIKWMINGOYCOF-UHFFFAOYSA-N	569.705	5.908	30	50	KKEA	
C#CCOc1c(I)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2188144	LOYIFOXPKOBEAP-MHZLTWQESA-N	563.435	6.775	30	50	KKEA	
C=CCOc1ccc(Br)c([C@H]2Nc3ccc(I)cc3C(=O)N2c2cccc(F)c2)c1	2746659	QUOUWCZOKHJSFQ-QFIPXVFZSA-N	579.207	6.529	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	4067574	SMBAHXCBDFRXKJ-QMHKHESXSA-N	512.400	5.088	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	32786364	ZJVVOYPTFQEGPH-ZYBGOBTESA-N	650.130	12.684	30	50	KKEA	endogenous,in-man
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@](F)(Br)C(F)(F)Br	95676583	HSLSYHFNCGWUKN-SFOWXEAESA-N	509.857	6.138	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	97950747	STAJPGBUDWBVDT-HSZRJFAPSA-N	567.023	7.575	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(N2C(F)(F)C(F)(F)N([C@@](F)(C(=O)Nc3ccc(OC)cc3)C(F)(F)F)C(F)(F)C2(F)F)C(F)(F)F)cc1	97950859	OKRIXSRLBMZBED-HDICACEKSA-N	728.384	6.726	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S	100870948	DRTXKDHZVXOITH-IZHYLOQSSA-N	521.708	5.831	30	50	KKEA	
O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(Br)cc1	101127213	OBGNVDRKEWUVEP-YYADALCUSA-N	524.356	5.808	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(C(F)(F)F)C(F)(F)N2C(F)(F)C(F)(F)N(C(F)(F)[C@](F)(C(=O)Nc3ccc(OC)cc3)C(F)(F)F)C(F)(F)C2(F)F)cc1	150627847	YWFHWZFZHNROLA-HDICACEKSA-N	828.398	7.997	30	50	KKEA	
CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OCc1cccc2ccccc12	150663619	SGXFQJAYDITWCN-KPGMTVGESA-N	627.458	5.634	30	50	KKEA	
F[C@@H](OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164730477	MEXQRXXROOSHGK-ONXPGBNHSA-N	950.120	11.001	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Cl)c1O	222390750	OMEPAFNYWRWEQK-CLQOQPCJSA-N	556.030	5.667	30	50	KKEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13O[C@]21[C@H]1C=C[C@H]3C1=C1CC(OCc2ccccc2)C1	257355805	CTRKPSVCTROVMZ-AVEIIGKJSA-N	612.769	5.321	30	50	KKEA	
C=CCOC[C@]1(C(=O)N2CC[C@H](c3ccccc3)[C@H](NC(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(F)cc4)c3)C2)CN(C(=O)OC(C)(C)C)CCO1	1776003899	CPFZIMPOIWAPBM-HFVJKDHSSA-N	811.373	6.184	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2185670	LWQKHZXICMJDJJ-QUGAMOGWSA-N	509.986	5.392	30	50	KKEA	
CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1ccc(Cl)cc1	2531334	XYJFHEDXGSNPHR-CCVNUDIWSA-N	516.406	5.250	30	50	KKEA	
COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(N3CCC(Cc4ccccc4)CC3)n2)ccc1OCc1ccc(Cl)cc1Cl	4044988	DGBQFEZLFSTPGS-ZXTCRCEHSA-N	682.656	8.723	30	50	KKEA	
Cc1cccc(Nc2nc3nonc3nc2N/N=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c1C	4467643	FGDSEJXEWBORDO-AAPHRLRXSA-N	557.445	7.129	30	50	KKEA	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21	6142304	CLZVNQOVXJMEBJ-UDGTXWIHSA-N	511.727	5.937	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2Cl)cc1	33354690	KTDIKEKGDOVVHM-OSPAZUARSA-N	619.161	8.639	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	97950911	HEROXKGNKBSSNW-JOCHJYFZSA-N	541.004	8.016	30	50	KKEA	
OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1	100124530	ITXPGQOGEYWAKW-INIZCTEOSA-N	525.333	6.750	30	50	KKEA	in-vitro
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	100574838	UHHNMSBZGDALBH-NSYGIPOTSA-N	534.867	6.588	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S	100872297	SSKWPJNHFNMALP-FLWNBWAVSA-N	591.843	7.781	30	50	KKEA	
CCCCCCCCCCCCOC(=O)NC(=S)Nc1ccc(Oc2ccc(NC(=S)NC(=O)OCCCCCCCCCCCC)cc2)cc1	150340463	SSUTUYMNTKQTBL-UHFFFAOYSA-N	743.093	12.167	30	50	KKEA	
C[C@@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1)c1ccccc1	150355596	SVDGBSMTASESAM-FTQFDPMJSA-N	699.377	6.931	30	50	KKEA	
CC1=C/C(=N/c2nc(/N=C3\C=C[C@H](/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)C(C)=C3)nc(NCCO)n2)C=C[C@@H]1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1	169722587	ZXRHQGNCGWTZTB-GUKLJBCNSA-N	979.026	6.051	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	245229214	QKCSXRVQBKKBGD-RDCWZDOOSA-N	756.318	9.249	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC	256072313	ICFWXMWHAMIZGF-ZLHQAIGTSA-N	897.978	7.553	30	50	KKEA	
CCN1/C(=C/C=C/C=C/c2n(-c3ccccc3)c3ccc(C#N)cc3[n+]2CC)N(c2ccccc2)c2ccc(C#N)cc21	685944352	DWHMZDFSLYIFHK-UHFFFAOYSA-N	559.697	7.770	30	50	KKEA	
N#Cc1ccc(-c2cc(N3CCN(C(=O)Nc4cccc(NC(=O)Nc5cccc(C(F)(F)F)c5)c4)CC3)n[nH]2)cc1	2325875295	MNWVDACOTYOBQF-UHFFFAOYSA-N	574.567	5.965	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)oc(-c2ccccc2)c1-c1ccccc1	2866414	VTSGQCITRWGCDG-UHFFFAOYSA-N	512.978	6.919	30	50	KKEA	
CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3nc2N/N=C/c2ccc(N(CC)CC)cc2)cc1	4551928	RTNALLMOGUHAOL-RWRHWQIFSA-N	508.674	6.214	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731644	CEENBFPMSDEMHQ-PMERELPUSA-N	526.677	6.057	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1	118912547	RJECHNNFRHZQKU-OYDPDPRPSA-N	651.117	13.977	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2cccc(NS(=O)(=O)c3ccccc3)c2)c2ccccc2c1O	150397812	JTWOCTWDOJBNTB-VPWQGRENSA-N	884.178	12.958	30	50	KKEA	
Cn1c(NC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21	150553340	HXRUUQLDAKKLKH-CMPLNLGQSA-N	625.235	6.384	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	214519890	OEJXMJPFOHYSIU-KXOAOTBFSA-N	881.421	17.649	30	50	KKEA	endogenous,in-man
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261496803	KRTOMQDUKGRFDJ-AVOCIFGSSA-N	887.142	9.169	30	50	KKEA	endogenous,in-man
CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	1772492798	LVTNLLLUDCLYMC-IIZLRGNJSA-N	570.899	9.485	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442772	IWFZDPFLWBZYKV-SVVOKOAUSA-N	735.186	5.362	30	50	KKEA	
Fc1ccc(-c2cc(-c3cs/c(=N/CCc4ccc(Cl)cc4Cl)n3/N=C/c3cnn(-c4ccc(F)cc4)c3)on2)cc1	1875320686	VAGOMWJJYGACNO-MNOKAVLGSA-N	621.500	7.668	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	1070907	OMDDYQPXXBPWPU-KEEVHDRGSA-N	599.640	5.635	30	50	KKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1)c1ccccc1N2	2109843	TYEXOVCCGDDLER-FWUCURJTSA-N	550.014	7.463	30	50	KKEA	
CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191807	GZYLNUQQYSCKBY-BSEYFRJRSA-N	525.568	5.573	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Br	2765648	KZQKNWGEMHCVPE-OSPHWJPCSA-N	530.846	5.654	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2775327	LZZPYYAOPMYTBQ-DWXRJYCRSA-N	542.028	5.004	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCCCC)cc1	8444120	OFOHPAPSTLYCEX-QYTMHSNXSA-N	536.716	8.346	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	12285363	KMYVNIRAPYPYIF-RACUQHKRSA-N	508.058	6.832	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1	20064681	AYSBIFSHDLOEQX-MUUNZHRXSA-N	516.613	5.633	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1	100741008	ZWQYETRVYMUQCM-UHFFFAOYSA-N	560.050	5.895	30	50	KKEA	
Oc1ccc(Cc2ccc(O)c(/C=N/c3ccc(I)cc3)c2)cc1/C=N/c1ccc(I)cc1	150349630	ROMLVRALZAYONQ-RVSCTIAXSA-N	658.277	7.399	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccc(C(C)(C)C)cc5)ncnc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150353527	JUYHIKKXVRPEAW-LCXPZSMPSA-N	974.109	9.741	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150417975	TXXGUTZXZZNULC-UUALVTFQSA-N	631.732	6.025	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463173	IDKBOMZMDYJKGY-QBCYBHDASA-N	662.233	7.858	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463364	ZZKHMJFNQCFEHC-NNZNMFTDSA-N	647.778	7.498	30	50	KKEA	
C=C[C@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C/C=C2/CC[C@@H]([C@@H](OCc3ccc(OC)cc3)C(=O)[C@H]1C)C2(C)C	164594500	KCVFDVJMDYGMBE-ZDVDVBSXSA-N	789.022	10.129	30	50	KKEA	
Cc1ccc(S(=O)(=O)OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](COS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1	230104022	UWKYJUWMVCYLNX-NCZZEDDZSA-N	892.957	7.008	30	50	KKEA	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H](C)[C@@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254438409	RKWNQZAGHWKBAH-ZQCCSIQSSA-N	820.933	5.089	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491107	SLEOSPFLNGKQLW-ITTMHCOISA-N	592.908	11.469	30	50	KKEA	
CC(C)c1ccc(C[C@@H]2CCN(C(=NCc3nn(C)c(Cl)c3Br)N[C@H](C)c3ccc(Br)cc3)C2)cc1	2325836454	NDSHVLOYCPSGIV-CTNGQTDRSA-N	635.876	7.493	30	50	KKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2	2775984	VVKSDFUYTNGRBC-XMMPIXPASA-N	512.400	5.048	30	50	KKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21	2869544	JTGGUMHVTATVNA-UHFFFAOYSA-N	500.649	5.985	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(Cl)cc1Cl	9082843	BEWNKUUMGFIUBN-MUUNZHRXSA-N	505.445	7.379	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100559	VFOFGHHOROTIDC-KCJUWKMLSA-N	639.180	7.517	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O[C@H](CC)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1	98050359	MDLPSGYFQMSSOO-WJOKGBTCSA-N	507.674	8.541	30	50	KKEA	
CCCCCCCCCCCCCCCc1ccc(O[C@@H](CC)C(=O)NCCCNC(=O)c2ccc3ccccc3c2O)cc1	100663489	VQNWYLUDSNPONB-BHVANESWSA-N	616.887	9.273	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100677751	YRCLGOLPILCAQU-RUZDIDTESA-N	596.677	6.436	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1NC(=O)CC(=O)c1ccc(O)cc1	101812546	XPKWVKAFFLOITI-UHFFFAOYSA-N	580.810	9.000	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)OC(C)(C)C	150338911	GSRMFGLPZIIYJT-BNLBYEDMSA-N	966.593	17.445	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150426547	GLFTVGYGNRKUDZ-HAQIDCBSSA-N	668.580	6.874	30	50	KKEA	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	150432485	JWKYSSGLNKEAQT-VWLOTQADSA-N	624.096	6.444	30	50	KKEA	
CCCCOc1ccc(/C=C/C2=CC(OB(F)F)=C(C(C)=O)[C@@H](c3ccc(OCCCC)cc3)C2)cc1	195797980	QPWVDTWPGACHDT-BFBXESIISA-N	508.414	7.955	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(C(F)(F)F)cc1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2	217696751	PWQPUCYSRZKYQY-JVAFGIKQSA-N	583.584	6.206	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H](c3ccccc3)c3c(C)[nH]c4ccccc34)C(=O)[C@@]12C	253415048	ZLDDHSFVIDXEAG-QVYSEMLRSA-N	576.649	5.780	30	50	KKEA	biogenic
C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)CN1C	253504800	DUWJWUDMHJCAJI-WAYZIVPPSA-N	589.865	6.487	30	50	KKEA	
CC(=O)O[C@@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@]23O[C@]2(C)C[C@H](O)CC3(C)C)[C@](C)(O)C1	261499696	SJWWTRQNNRNTPU-IREDQHQWSA-N	658.920	8.692	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	1501017210	YYWBZBZOTINVNZ-KXXDEAACSA-O	991.406	14.052	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OC[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525119	KWQNFBDQIWUYNL-KASMCPJDSA-N	500.808	9.884	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2cc(OC)ccc2OC)N(CCC(C)C)C(=O)N[C@H]1c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br	2325835102	DHFKHFSMAOACRB-LJAQVGFWSA-N	720.444	8.221	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1	666756	WRUQTMPHGWJEAS-XMMPIXPASA-N	512.002	5.410	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2coc3ccc(C)cc3c2=O)cc1	1129787	PETUSRGDYYUVQO-IIMAJNMQSA-N	551.595	5.808	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2779799	DFGFXQXZMGIQRP-JIPXPUAJSA-N	507.652	5.362	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1OC	4082364	GIVPXDGYYQXAEC-YUYWZBKDSA-N	532.640	7.262	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	8414868	XWKRKEYIDNSNQU-OLILMLBXSA-N	542.607	5.852	30	50	KKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444114	HWUCENKIUWAWJC-GZGVDWRWSA-N	544.651	7.308	30	50	KKEA	
O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCOC23CC4CC(CC(C4)C2)C3)/C(=N\c2ccccc2)S1	33354751	XESUJARNGUHJTI-LBUPQLPKSA-N	538.113	6.286	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	97966885	IHDSABODTUKACD-HKBQPEDESA-N	572.702	5.901	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	100701930	CAYQTYGNQIIRIQ-NRFANRHFSA-N	553.984	7.395	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCCOc3ccc(C4CCCCC4)cc3)c(OC)c2)SC1=S	150348629	BYRCCGRLTKRVFV-BWAHOGKJSA-N	635.589	7.193	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC)OC(=O)CCCCCCCCCCCCCCC	196267866	UYHAERNXVVKSCT-PGUFJCEWSA-N	676.957	11.558	30	50	KKEA	in-vitro
CC(C)[C@@H]1CC[C@H](C)C[C@H]1C(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CCC[C@@H](C)C1	245247950	ZNMZQXDUPKWJBV-ISBPOBPSSA-N	564.940	7.659	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1OC	253624010	YYEAZTNQKQJBNS-XNQWGTPPSA-N	525.513	5.023	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	257360810	IZGIQQFCMXUBRR-JVQRYRJZSA-N	691.906	5.392	30	50	KKEA	
COc1ccc(C(=O)Nc2cccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)c2)c(OC)c1	263585590	KIZHONPJRQMQLQ-UHFFFAOYSA-N	595.446	5.168	30	50	KKEA	biogenic
N#Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)CCCC3)cc2)cc1C#N	3143287	LFMIKHNZKWTWIW-UHFFFAOYSA-N	506.565	7.618	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC	8743997	LSYABCVXXSIWDC-CVJKAFSHSA-N	509.480	5.905	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC	30731360	JFBCSFJKETUREV-LJAQVGFWSA-N	512.816	8.836	30	50	KKEA	endogenous,in-man
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1	100675319	PDXOORIDTDLTPU-GDLZYMKVSA-N	538.600	5.526	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	100690507	YTKPKXCUPUVGMV-WXTAPIANSA-N	570.505	5.836	30	50	KKEA	
CC1=CC[C@@H]([C@@H](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1	150343146	TXATWWMPVSGDTM-VHSXEESVSA-N	656.314	10.039	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	150425156	FWZRDDQXKMGYIS-WAQHJAAWSA-N	645.752	7.267	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccc(Br)cc1	247822126	ILUSSOSGMGCMHT-FZHQEFSESA-N	773.521	9.859	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253505305	JQKSESDBFXGNIL-SPMLPDQESA-N	598.865	8.072	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	2185606	RHLUIVIWLFASGJ-BGOLNKOXSA-N	588.056	6.061	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5357302	RWJVTNXHKHVYCF-VWLOTQADSA-N	574.655	5.849	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	40164306	ZJVVOYPTFQEGPH-AUTSUKAISA-N	650.130	12.684	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	97950737	RMTMJRPJWOYDRO-XMMPIXPASA-N	581.050	7.663	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	100561768	NHSDRWCENVXPMA-NYFMKLKXSA-N	586.128	7.285	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)Cc1c(C)c2cc3c4c(c2oc1=O)CCCN4CCC3	100781413	AUUIYSGJPGAJRH-UHFFFAOYSA-N	550.872	9.494	30	50	KKEA	biogenic
C(=N/Nc1ccccc1)\c1ccc(OCCOCCOCCOc2ccc(/C=N/Nc3ccccc3)cc2)cc1	106881937	FWMBETSRRLEJKF-BCEWYCLDSA-N	538.648	6.070	30	50	KKEA	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([C@@H](C3=C(O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)cc2)C(=O)C1	150339561	PFHKMSDXCFSBJS-ROJLCIKYSA-N	658.832	7.405	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150418196	IECSAWRQOZEICZ-FPRSLYQBSA-N	664.205	7.231	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C	150424247	UINYYWOMOFCRBU-ZCCBWQDPSA-N	685.868	7.912	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150435418	KMDPUFFMEZVRFZ-JQOJAKJKSA-N	646.765	7.841	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150453835	CODIWSAMCZRTLB-SBXHHDGASA-N	639.480	5.569	30	50	KKEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502308	BVRXYKXINDXTNL-GCKTUOKFSA-N	564.723	5.017	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1	263585411	IHRGNUXJSNXWAA-ZABXAGCJSA-N	586.681	7.509	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1	263588565	VUCAMLLKTSEXDB-NDEPHWFRSA-N	562.707	6.110	30	50	KKEA	
CCCCCCCCCCCCCCCCNC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1	822844793	VACBPTGYSJTIFG-MPYRZSJLSA-N	756.377	9.578	30	50	KKEA	biogenic
COc1ccc(C(=O)C[N@@+]2(C)CCc3c(c(OC)c(OC)c4c3ccc3cc(OC)c(OC)cc34)C2)cc1	824646396	RYOCRYOBIMEABV-YTTGMZPUSA-N	516.614	5.422	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	1123845	LQFNVGRJLJSFHW-YKGWIAGDSA-N	553.615	5.921	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccc(N3CCOCC3)cc2)cc1	1132802	RNAXQDLMVGWBAM-DLLPINGYSA-N	554.643	5.230	30	50	KKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	1199022	BTEAKCNBQBUOTB-JOCHJYFZSA-N	507.340	5.178	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2scc(-c3ccccc3)c2c1=O	1746470	OKRUJQWFMZCOBC-UHFFFAOYSA-N	502.448	6.349	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2Cl)c1	2105981	ZMMBVPJGNLIJHD-AREMUKBSSA-N	510.030	6.095	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)nc2scc(-c3ccccc3)c2c1=O	2679684	XDQZPRLVOLHYJP-UHFFFAOYSA-N	564.107	7.486	30	50	KKEA	
COc1ccc(Br)cc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4048135	GJVIAGAUPRGYFR-DXPJPUQTSA-N	509.831	7.091	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1Cl	12411626	PGDRTHVVQXCMLD-GDLZYMKVSA-N	503.042	7.540	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2OC(C)C)cc1	100553854	XLUUKDLKKYWMFT-NYFMKLKXSA-N	551.683	6.630	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl	150390446	SCYVCWPCTFPBKL-NLXJDERGSA-N	915.033	14.315	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1	150435794	APLJYLUXTBNVOF-SZYGQJGOSA-N	762.693	8.512	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150453854	GKIJUJGYQGTAPL-SZYGQJGOSA-N	650.709	6.680	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150461442	NWBXBFHSXWCVNY-DZTJFIFISA-N	631.751	7.098	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1	150662672	WPXBYZPPNWYIEK-BIYCFNCWSA-N	669.096	6.895	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	169808042	AWFFJJAOMMAGFE-BGSQTJHASA-L	795.863	15.190	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	214700619	QFVBKJOYLFHVKV-UHIYZWFBSA-N	931.481	18.538	30	50	KKEA	endogenous,in-man
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccccc2OCc2ccccn2)CC(=O)O3)C1=O	263585469	JBGWXRVTORBELR-PXDDYHHSSA-N	505.526	5.726	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1	263588564	VUCAMLLKTSEXDB-MUUNZHRXSA-N	562.707	6.110	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	2108497	ZSZFYDOEEYROEW-SANMLTNESA-N	528.020	6.234	30	50	KKEA	
CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC	6920414	RNPXCFINMKSQPQ-UHFFFAOYSA-N	546.858	12.083	30	50	KKEA	in-vitro
CCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCC	38158020	RWRBPONYOROPPI-UHFFFAOYSA-N	510.980	10.541	30	50	KKEA	
C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	59771689	AMHYHZWOWQCEIG-UHFFFAOYSA-N	525.681	5.274	30	50	KKEA	
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681762	SFACOKSPHOGYDO-UHFFFAOYSA-N	668.184	8.021	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC	97943416	JYJIYAOIKUDVPZ-BTWJCVMXSA-N	887.274	14.124	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccccc2F)cc1	100674861	MOIUDXVUGIWLIV-XMMPIXPASA-N	566.651	6.365	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	100701916	HLBQJGPPTDDSNJ-NRFANRHFSA-N	577.877	8.793	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)C(O)=C2C(C)C	150341889	UWOSPUSBILRKLD-LZUTUTKMSA-N	826.950	6.598	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	150359390	KFFURWDSOSXFNL-QPUWJJAWSA-N	947.609	20.330	30	50	KKEA	endogenous,in-man
CCCC(=O)C1=C(Nc2ccc(-c3ccc(NC4=C(C(=O)CCC)C(=O)[C@H](C(=O)OC)C(C)(C)C4)cc3)cc2)CC(C)(C)[C@@H](C(=O)OC)C1=O	150415242	ZGAUELUAJGRJHL-KKLWWLSJSA-N	684.830	7.000	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC	150457799	BQOSLCLEHXRQHI-MIOXIQPJSA-N	635.138	7.315	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	150600495	SEXQYTHSXJHLGB-AREMUKBSSA-N	628.663	6.822	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1O[C@]2(CCCCO2)CC[C@H]1C)CC[C@H](/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O[C@H](CC(C)=O)CC[C@@H]2O)O1)O3	253478848	NJOGICJCSWVJKS-YXTGPZGTSA-N	758.990	5.967	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccs2)cc1OC	19727601	NWFJWXGQZMBDHV-AFJIDDCJSA-N	514.647	6.074	30	50	KKEA	
NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671267	ZNCMYBRWOIPANY-UHFFFAOYSA-N	513.094	5.116	30	50	KKEA	in-vitro
C#CCOc1c(Br)cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OC	110426871	VLBVFHLLAMJJGF-LQKURTRISA-N	523.452	6.413	30	50	KKEA	
CCCC[P+]1(CCCC)Cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc23)C1	150366919	UDLWBGMVWIRVIN-UHFFFAOYSA-N	849.760	16.701	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2cccc(Br)c2)cc1F	150483261	ZJOPOESRAQECML-AREMUKBSSA-N	646.563	7.977	30	50	KKEA	
C=C(C)COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(COC)cc(=O)c2O)cc1	217640595	HSTVELZGOZATRS-RUZDIDTESA-N	528.605	5.035	30	50	KKEA	biogenic
COc1ccccc1[C@@H](CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)c1c[nH]c2ccccc12	253399104	COPMMUABHNCDCQ-VCORQIIBSA-N	592.648	5.480	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1848442740	HOZNIUUAMCKCDS-WPVNBOJQSA-N	670.155	5.134	30	50	KKEA	
C=CCN(CCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl)C(=O)OC(C)(C)C	1875293938	IKINTHLOCSFPMC-WDYNHAJCSA-N	659.249	5.692	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(Br)cc2)cc1	2963237	XUBGKVMJZNTWOM-IANOAQMISA-N	552.512	8.848	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355953	RGVSBILKJOAWPU-HSZRJFAPSA-N	534.634	5.898	30	50	KKEA	
CCCCCCCCCCCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCCCCCCCCCC)ccc1C21OC(=O)c2ccccc21	8214567	MYTRGBGGRICZGN-UHFFFAOYSA-N	696.925	11.907	30	50	KKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	8450850	AABSDELTGRHGBY-NLGDKJDOSA-N	529.596	7.118	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O	17654893	ZDFOCDTXDPKJKA-WJOKGBTCSA-O	652.871	8.051	30	50	KKEA	in-vitro
O=P(O/C(=C/Cl)c1ccccc1)(OC(C(F)(F)C(F)F)C(F)(F)C(F)F)OC(C(F)(F)C(F)F)C(F)(F)C(F)F	150389941	ZVIKVBDSHJYEKD-SOFGYWHQSA-N	662.685	8.721	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(OCc3ccccc3)c2)cc1OC	150436451	VRNOJHGSFGRXQW-BFXRBFBZSA-N	645.752	7.267	30	50	KKEA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)ccc1OCCc1ccc2c(c1)CCO2	218118904	VEZMXOBNDOHHSL-OCHQUJFWSA-N	620.654	6.326	30	50	KKEA	biogenic
O=C1C(=C2C(O)=CC(=[N+](c3ccccc3)c3ccccc3)C=C2O)C(O)=C1c1c(O)cc(N(c2ccccc2)c2ccccc2)cc1O	526058471	IHYPRNCXUQJOKD-UHFFFAOYSA-O	633.680	8.589	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2cc(OC)ccc2OC)N(CCC(C)C)C(=O)N[C@H]1c1ccc(Cl)cc1Oc1ccc(F)c(C)c1	2325835899	XRZHJURPAZXBJL-PMERELPUSA-N	639.120	7.253	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)(C)C)s1	2188211	QVSANJPVEZOZRV-QHCPKHFHSA-N	523.655	5.934	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2776066	XVMUNAZOEPZHEU-KOSHJBKYSA-N	514.847	6.416	30	50	KKEA	
CN1C/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1	12949949	RIXGVNGMQHIIAH-UOSOPFLXSA-N	537.606	7.104	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19858542	LTEHNDVSJMKXCI-WUMKDDEVSA-N	523.651	5.251	30	50	KKEA	
O=C(N1CCCCC1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576204	NAAVGJAQOMZPSW-CBAPKCEASA-N	563.204	5.872	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	97950887	HOOFETGBYNKMMH-QHCPKHFHSA-N	507.930	7.399	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	97957275	DQZCUQJUXKWZEE-UUWRZZSWSA-N	606.848	8.746	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	100581877	KUGJLGNERNTKLS-GKVSMKOHSA-N	606.966	6.475	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2cccnc2)cc1	100675300	INMBTTKBVDBUSQ-HSZRJFAPSA-N	549.649	5.621	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	100680040	RNPZETDORCFWDO-RUZDIDTESA-N	592.670	5.773	30	50	KKEA	
COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc(C)c2C(=O)Nc2ccccc2C)cc1OC	150387128	GWRQLDBKVTUVKE-UHFFFAOYSA-N	631.552	7.000	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150401362	YMVLZIVZGIELPG-GDJIYFAZSA-N	646.600	6.229	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCCC(C)C)c3)s2)cc1	150470213	KIYSKAQPCKRGKO-MIOXIQPJSA-N	643.787	6.961	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	150564845	PWFGSGJBCRORHV-DVHMRFIGSA-N	754.043	11.551	30	50	KKEA	in-vitro
CCCCCCCCCCCCOc1cc(Br)ccc1C(=O)N1CCN(C(=O)c2cc(Br)ccc2OCCCCCCCCCCCC)CC1	150614727	ASUAYEBUUQBNGX-UHFFFAOYSA-N	820.792	12.409	30	50	KKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	151367869	PQXXVDIJRHWNPM-OTUKDQQBSA-N	660.726	6.102	30	50	KKEA	
CC1(C)OB(c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)OC1(C)C	170177223	SCCANANFFIZWAW-UHFFFAOYSA-N	528.139	6.243	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1	239386669	PWWBCLJSKVOECF-MTVVFAOMSA-N	667.416	9.031	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	245247807	XSZSFZKPYAXJIB-TXQUNOLYSA-N	557.444	5.781	30	50	KKEA	
COC(=O)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccccc1	252679964	UDTIWETZANRPHP-PYUOYWLSSA-N	534.697	5.558	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	255261951	QZXMUPATKGLZAP-DXLAUQRQSA-N	917.228	6.377	30	50	KKEA	biogenic
NS(=O)(=O)c1ccc(CN=C(NCc2cccc(Oc3ccc4ccccc4c3)c2)NCc2cc(-c3ccc4c(c3)OCCO4)on2)cc1	2325830137	AHKSADDRAKEGLX-UHFFFAOYSA-N	675.767	6.141	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1	1438148	YXPNQFSFFHALMC-CRYYWNKWSA-N	535.438	6.454	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2735278	TULAKEVYRQQOFM-MUAVYFROSA-N	524.573	5.579	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(F)cc2)c(C)c1	5355068	PVVZHKIPSOIXEQ-JOCHJYFZSA-N	538.597	5.647	30	50	KKEA	
Clc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	8872296	RHHIEPHHFQELIE-VUTHCHCSSA-N	506.054	5.531	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	33358273	WDPILYSGVHPNHE-CLYVBNDRSA-N	620.993	6.778	30	50	KKEA	
CCCCCCCCC(CCCCCCCC)n1c2cc(Br)ccc2c2ccc(Br)cc21	100070969	HRUNMSCVUSIWQM-UHFFFAOYSA-N	563.462	11.362	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl	100703512	RXQVEHUUMPUQSE-IBGZPJMESA-N	527.994	5.990	30	50	KKEA	
CCCCCCCCCCCCOC[C@@H](COC(=O)CCCC(=O)Oc1ccc2nc3ccc(=O)c(C)c-3oc2c1)OCCCCCCCCCCCC	150345659	FYOMYGYHAZESGQ-LHEWISCISA-N	752.046	11.464	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)C1CCCCC1	169816859	ZNJSFLIJSHXJQA-UHFFFAOYSA-N	619.236	16.532	30	50	KKEA	
COc1ccc(C(=O)O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]5[C@H]4C[C@@H]4O[C@@]43C2)cc1	257356849	KQZNNHHBRGZDCQ-VUKBCBEESA-N	536.797	8.473	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	1772492204	VVPXASQNOLYBCR-NNPVKISLSA-N	673.932	5.792	30	50	KKEA	
C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@]1(CC=C)CCN(C(=O)OC(C)(C)C)C1	1776004870	PBMCRRKILUJZOX-UBOZLPQGSA-N	627.704	6.157	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	1123841	LQFNVGRJLJSFHW-RCRUUEGKSA-N	553.615	5.921	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(OCc2ccc(Cl)cc2Cl)cc1	2062159	VLEURYXAIMFUMB-WJOKGBTCSA-N	528.479	9.035	30	50	KKEA	
C=CCc1cccc([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2OCc2ccccc2)c1O	2085858	VIFOJSFDKUFOPL-LJAQVGFWSA-N	584.470	6.374	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc3c(cc2Br)OCO3)cc1	2185687	KBCFUUIYAJMKDO-SLQAJWMNSA-N	594.502	6.424	30	50	KKEA	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	2570828	YXWCBRDRVXHABN-JKCWZSHYSA-N	510.392	7.931	30	50	KKEA	in-man
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(I)c2)C2=C(CC(C)(C)CC2=O)N1	2796132	WQCYLEBSYMBBGA-OAQYLSRUSA-N	505.396	5.381	30	50	KKEA	
CC(C)(C)c1cc(/C=N/CCCC/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	2963959	IVLDPJBLEKYJEH-JTOYJDTJSA-N	520.802	8.606	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4112006	CDZCRGUQECWICD-SUYBVONHSA-N	507.630	6.363	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1	19228295	KDRVENURFIEJQE-XMMPIXPASA-N	524.411	5.525	30	50	KKEA	
CCCCCCCCSc1nc(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(SCCCCCCCC)n1	60117354	QRLSTWVLSWCGBT-UHFFFAOYSA-N	588.972	10.821	30	50	KKEA	in-vitro
CCCCCCCCCCCCOc1ccccc1NC(=O)CN(C)C(=O)c1ccc2ccccc2c1O	98050364	ZEWUKCGETBXGFS-UHFFFAOYSA-N	518.698	7.556	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	100557155	ZGURNGYTFRSYSI-PPHZAIPVSA-N	572.123	6.024	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OCCC)cc2)cc1	100677303	IPMCHLYSTKERAQ-XMMPIXPASA-N	564.660	5.989	30	50	KKEA	
CCCCCCCCCCOc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1	118917372	UNNDCGCBIWSYSW-JLHJHLMBSA-N	647.041	12.773	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl	150390445	SCYVCWPCTFPBKL-XHIZWQFQSA-N	915.033	14.315	30	50	KKEA	
CN(C)c1ccc(C=C2c3cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc([N+](=O)[O-])c3-c3c2cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc3[N+](=O)[O-])cc1	150431509	JGFYTQICMUNVJW-UHFFFAOYSA-N	975.633	8.891	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(N(CC)CC)cc1	229971330	FKXFAIVAZFLUCC-OFQAEJFBSA-N	560.691	5.255	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	252504390	ANKSFLDOVZNXOJ-AUBAKQONSA-N	994.129	10.456	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(Nc2ccc(N=Cc3cc(Br)ccc3O)cc2)c1Nc1ccccc1	254745581	LJXAEUQIIBMQLP-UHFFFAOYSA-N	735.432	8.865	30	50	KKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)cc1	263586750	XOKKDHGZTNUGBP-RWFYVVHNSA-N	536.492	5.489	30	50	KKEA	biogenic
C=C(Cl)CSc1nnc(CNC(=O)C2(c3ccc(OC)cc3)CCCC2)n1-c1ccc(OC)cc1	299771219	UMEAHVKFDROREI-UHFFFAOYSA-N	513.063	5.257	30	50	KKEA	
COc1cc([C@H](CC(=O)NCCNC(=O)c2nc3ccccc3s2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595818	CNKZXDUDYXNYMS-LCNPGCQQSA-N	736.199	5.136	30	50	KKEA	biogenic
CC(=O)NC[C@@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524681	SUWHMNAUNKVHPZ-ZWNACMILSA-N	651.805	6.578	30	50	KKEA	
N#Cc1ccc(Cc2cnc(NC(=O)N[C@H](CN3CCOCC3)C34CC5CC(CC(C5)C3)C4)s2)c(C(F)(F)F)c1	1875352121	UQZYLXWIYHXBGY-PPXQLYMYSA-N	573.685	5.663	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	801119	DYNPIJUEKBZQGX-RCRUUEGKSA-N	552.583	5.471	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2cccc(OC)c2OC)cc1	1074662	BLRALXGGQVFQMF-PIIWDFAUSA-N	545.657	5.879	30	50	KKEA	
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1	8035268	IOYZYMQFUSNATM-UHFFFAOYSA-N	511.819	8.050	30	50	KKEA	fda
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416325	FVQNLOMMHFJLMS-MRDQGFSESA-N	502.567	5.616	30	50	KKEA	
CCOc1ccc(/C=C2\CC(C(C)(C)CC)C/C(=C\c3ccc(OCC)c(OCC)c3)C2=O)cc1OCC	12418564	XLAMIVYLOXHBFH-RPCRKUJJSA-N	520.710	8.164	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](CC(C)C)NC(=O)c1cccs1	59603604	BGXULBABHVUBMJ-IBGZPJMESA-N	554.767	5.586	30	50	KKEA	
CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	59725663	XBGIMYLOTRDXPK-AGXIJRPPSA-O	508.657	5.378	30	50	KKEA	in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1	97969422	LFVQFIBNKGWUIU-PGUFJCEWSA-N	618.730	6.667	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1	97969541	NFOFENVBBACMQG-VWLOTQADSA-N	543.502	5.712	30	50	KKEA	
CC(C)(C)C1=CC(=Nc2ccc(-c3ccc(N=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O	100911765	NJNBAZRFKNWZIO-UHFFFAOYSA-N	588.836	10.554	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Cl)c1	150384233	YKPLFDHMTBDKTJ-RZDMPUFOSA-N	669.096	6.895	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254764132	IVLCKPYZTYRXJD-BTSPOKSMSA-N	832.988	6.488	30	50	KKEA	biogenic
COc1ccc(C(=O)Nc2cccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)c2)cc1OC	263586691	WXUWTKADVOBMPU-UHFFFAOYSA-N	595.446	5.168	30	50	KKEA	biogenic
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525113	IHAKLGIJTRDLFE-HQJFLXGMSA-N	510.847	10.198	30	50	KKEA	
CCN1CCN(/C(=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)c2ccc(C)cc2)CC1	1857799668	RUQAEJBIQUEZRA-MXNGAVTRSA-N	501.099	7.155	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(C)c2)cc1	2543810	XBGCRLDUIWVGML-JVWAILMASA-N	526.456	6.086	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757464	PSEGBKZOETTZMQ-RNWIMVQKSA-N	542.473	6.597	30	50	KKEA	
O=C1/C(=C/c2cc(Br)cc(Br)c2OCc2ccccc2)Sc2ccccc21	2906561	COVJNIKCGLIOLM-JAIQZWGSSA-N	502.227	7.120	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925725	MICVDDFWFDVODX-CRYYWNKWSA-N	584.894	6.679	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	53340547	DHZIDYRXXMNOBR-VTJDKEBTSA-N	552.324	5.382	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	97950763	UWSCEKLINMNTBM-JOCHJYFZSA-N	648.910	8.481	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(N2C(F)(F)C(F)(F)N([C@](F)(C(=O)Nc3ccc(OC)cc3)C(F)(F)F)C(F)(F)C2(F)F)C(F)(F)F)cc1	97950860	OKRIXSRLBMZBED-QZTJIDSGSA-N	728.384	6.726	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1	100680690	ZRYLZMBCDVNTFW-QFIPXVFZSA-N	536.606	5.209	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	101128727	FDIHEDDXOLHKTD-XCQFLATRSA-N	602.716	5.134	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)OC(=O)CCCCCCC/C=C\CCCCCCCC	161842276	RNTGBGRTYBYTJG-TUGQAACESA-N	970.349	12.492	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2cccc(C)c2C)N(Cc2cc(-c3ccccc3Cl)on2)C1=O	2325874247	FRDQLMFAPQTKTD-WDXZXSAHSA-N	559.091	7.081	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	1182245	BSKBNXHQNOUPBV-WGDIFIGCSA-N	505.412	6.533	30	50	KKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccccc1Cl	2543748	IFUXAHXALAWNJA-BRJLIKDPSA-N	523.239	6.296	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	19770990	VOSYOYIMCLKHNY-DEOSSOPVSA-N	509.986	5.345	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCC[C@@H](c2ccccc2)[C@H]2CC[C@@]3(CCCO3)[C@@]3(CCCO3)C2=O)cc1	43763040	DBZRILPBXJYMDR-IXGYBEARSA-N	512.668	5.342	30	50	KKEA	
CCCCC/C=C\C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21	64857607	NOEWVZWKWVGZJG-ZGYKGRHSSA-N	626.908	6.050	30	50	KKEA	in-vitro
COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C	68087592	MZZLGJHLQGUVPN-HAWMADMCSA-N	637.514	9.763	30	50	KKEA	investigational
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	96095425	QAXLTFVHNINRAJ-BNGZFJQHSA-N	824.172	6.965	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C	97966904	GJHOIVAKCYIXDO-WJOKGBTCSA-N	548.639	7.140	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557278	LIBSZQHKIMAKRV-MUAVYFROSA-N	543.019	6.396	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	100574828	ISIFQGNQYPHJJI-AFJIDDCJSA-N	610.545	6.800	30	50	KKEA	
CN(C)P(=N[P+](N=P(N(C)C)(N(C)C)N(C)C)(N=P(N(C)C)(N(C)C)N(C)C)N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C	150342763	STOAEWOKLCPIFX-UHFFFAOYSA-N	739.822	5.188	30	50	KKEA	
CCCCCOc1ccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/Nc4ccc(OCCCCC)cc4)C(=O)C(O)=C5C(C)C)c(O)c32)cc1	150346177	CUJOKVFAFPZWDU-VUBYRZNDSA-N	841.058	12.441	30	50	KKEA	biogenic
COc1ccccc1/N=C1\S/C(=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1c1ccccc1OC	150420543	LFYUACFVEMJODG-QIBWZKJESA-N	725.415	8.525	30	50	KKEA	
F[C@H](OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163963660	QRLOKTBZZPZAMX-BBABDEHGSA-N	618.080	7.326	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	257372970	ZPXHVNPZTXFIOI-RFSAUVDLSA-N	534.697	5.224	30	50	KKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)SC1=S	2959157	QJNFMPAQDUKXLZ-XDHOZWIPSA-N	508.434	5.953	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	9781950	RYMGNYYRSYEQJK-AYWVHJORSA-N	532.681	5.483	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)[C@H]3c2ccc(C)cc2)cc1	53359691	BZWSAHKQUOCUFU-RBBQXQBVSA-N	583.515	8.525	30	50	KKEA	
CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(CN3CCOCC3)c2O)c(O)c(CN2CCOCC2)c1	60290845	ZSDPYCVORQDIHQ-JNQSWXLUSA-N	632.890	6.206	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	100472304	SWAGUYYZZPISGD-KDLAUNOPSA-N	501.501	5.382	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1	100559256	CHOIIYMVGMMRQX-IADCTJSHSA-N	558.472	6.563	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCCC)c(OCC)c2)nc1C	100681013	OXDAVLPYEBQXQV-NDEPHWFRSA-N	634.751	6.944	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	101643481	KFSXTXBQKBPDCH-WACOAXRMSA-N	538.084	6.841	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150417779	GJHYBIOBKMKZGX-ONQGDUAMSA-N	700.622	7.332	30	50	KKEA	
COc1cc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596103	MFKRUWCHPDAXRF-PKXRIJHHSA-N	696.149	5.356	30	50	KKEA	biogenic
COc1ccc(/N=c2\scc(-c3cc(-c4ccc(F)cc4)no3)n2/N=C/c2cnn(-c3ccc(Cl)cc3)c2)cc1F	1875320114	HCRNAKBUSDKWQV-RMKXZOAGSA-N	589.027	7.112	30	50	KKEA	
C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@H]12	2080959828	VXHGZMADPGKYHA-GRSUMLQWSA-N	556.831	9.080	30	50	KKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1	1151760	ZQUSMECIBQVOEK-WINIVTDRSA-N	502.567	5.451	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	2915045	PRKYDFWWPOZPJV-PMERELPUSA-N	558.556	8.869	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	16730015	PYNZZLSCOXQBFR-XTEPFMGCSA-N	521.654	6.192	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(Cl)cc2)cc1OC	18172530	AVAHFWFFLUFJHE-ACSYHNTCSA-N	502.998	6.278	30	50	KKEA	
CC(C)CC(NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100230039	XSDVRBYPXOEYHM-AREMUKBSSA-N	560.691	5.607	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	150463725	PLCQYOAYRFJKNB-QMMFTLRZSA-N	636.770	7.606	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	257372968	ZPXHVNPZTXFIOI-GRQGGOBESA-N	534.697	5.224	30	50	KKEA	
COc1cc([C@H](CC(=O)N[C@@H](CCSC)c2nc(C)no2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824896177	INOASZMUWRGGCG-AICGUOCESA-N	702.182	5.282	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@]4(C)[C@H]3CC[C@]12C	1772493137	OHKMMRFDDARHMY-XZSSRZCZSA-N	526.718	5.534	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	4068272	UOFXXVJASTWENW-AYWVHJORSA-N	509.602	5.896	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(C)cc2)cc1OC	9598247	VDTQLSNGNXLDAL-DLLPINGYSA-N	522.645	6.321	30	50	KKEA	
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl	22448983	UBPYILGKFZZVDX-UHFFFAOYSA-N	530.456	5.190	30	50	KKEA	biogenic,fda
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2	59603577	ZXGLJVVOZYJQSK-BGOLNKOXSA-N	568.626	5.441	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	100726860	RBTNZXSJNXNVHT-VWLOTQADSA-N	595.077	8.053	30	50	KKEA	
CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1OCC#N	101127260	XIZKLQJYCFMXRT-VWLOTQADSA-N	548.462	5.563	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc(Br)c1O	150460513	XUHBUAZGIZRTQC-NSUOQXISSA-N	627.900	6.376	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150481069	UDOIESNLNHXRJU-RJIUIVJKSA-N	709.846	7.959	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)NC(=S)Nc1nc(C)c(C(/C=C/c2ccc([N+](=O)[O-])cc2)=N/NC(N)=S)s1	150612789	JEHIUGRNVNOFQL-CJRCPLHCSA-N	645.921	7.515	30	50	KKEA	
Cc1ccc([C@@H]2C[C@](O)(c3ccccc3)[C@H](C(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1	230009201	WCIXCLURGHTUOE-AIPQGOBWSA-N	510.637	6.995	30	50	KKEA	
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)N(C)CC3)OCO2	253500087	VUAKJXZHTKSPSZ-YZXWHGIUSA-N	533.709	5.772	30	50	KKEA	biogenic
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCCC/N=C/[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253501953	SGEXZXVMJBVAKD-YNZXARFUSA-N	875.157	5.724	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccc2c(c1)NC(=O)CO2)N(C)CC4	263585388	IBBRUIMDQANPLH-UHFFFAOYSA-N	554.599	5.070	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc3c(c2)OCO3)cc1	667060	XZQVKCKCZMCGHC-WVXBCFDCSA-N	523.585	5.529	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1	2757739	FZZJGPHRKRWPML-IBVKSMDESA-N	512.071	6.007	30	50	KKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C#N)cc1	2773311	AFWGHXONEJMLQT-IBGZPJMESA-N	545.664	8.305	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1OC	2844467	DXZMZLCBKISATJ-XHCCPWGMSA-N	535.612	5.699	30	50	KKEA	
N#Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)OC(=O)c4ccccc43)cc2)cc1C#N	4015784	SRFJFXJGZQROGC-UHFFFAOYSA-N	570.564	7.220	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@H]2c2ccc(Cl)cc2)nc1C	5919025	UYHZLQLCXOSFCG-HSZRJFAPSA-N	567.063	6.328	30	50	KKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	8398325	KBGAHRBTLFMCMF-NRFANRHFSA-N	551.153	5.530	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	10013629	ACQJMEUNXXSJCC-MMTVBGGISA-N	512.581	5.843	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1cccc(OC)c1	12413075	PTUJWBQBZIAJDM-OSOCVKALSA-N	519.594	5.606	30	50	KKEA	
C[C@@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	34326990	QLYKJCMUNUWAGO-HXOBKFHXSA-N	515.963	6.314	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	40164464	OBFSLMQLPNKVRW-RHPAUOISSA-N	563.952	10.119	30	50	KKEA	endogenous,in-man
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	97969026	UVBCXWLRVBVVKU-GDLZYMKVSA-N	544.623	5.014	30	50	KKEA	
CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1	101055242	KLGWFBUHDHGZAW-XAIAHCSRSA-N	585.208	6.098	30	50	KKEA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc2)n1	150354179	MWLFYAXBWFBOHA-UHFFFAOYSA-N	617.466	5.757	30	50	KKEA	
COCOc1c(B2OC(C)(C)C(C)(C)O2)cc2ccccc2c1-c1c(OCOC)c(B2OC(C)(C)C(C)(C)O2)cc2ccccc12	169745772	WHKQTTJXRFHDJJ-UHFFFAOYSA-N	626.364	6.224	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCC)CCCC(=O)O	205696466	QBGKCWKQYJQHJX-YTTGMZPUSA-N	538.898	11.336	30	50	KKEA	in-vitro
COc1ccc(C=Nc2cccc(C3=NN(c4ccccc4)[C@@H](c4ccc(Br)cc4)C3)c2)cc1	252677868	AIKLOCPDGOFHGR-GDLZYMKVSA-N	510.435	7.564	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253499551	JGUZEORGVGLUSD-RTQIMUGXSA-N	512.863	10.588	30	50	KKEA	biogenic
N#CC1(C#N)[C@H]2C[C@@H]3[C@H]4[C@H]3[C@H]([C@@H]3[C@H]2[C@H]3[C@H]2C3=C[C@H]5[C@@H](C[C@H]3[C@@H]42)[C@H]2C=C[C@H]5[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]8[C@@H]([C@@H]4[C@H]23)[C@@H]8[C@H]([C@H]56)C(C#N)(C#N)C7(C#N)C#N)C1(C#N)C#N	254401895	YXVPVDRCQPWBHH-QJMRKAJXSA-N	700.850	5.615	30	50	KKEA	
C1=C/C(=C2/C=C(c3cccs3)C3=C(S2)/C(=C/C2=C4SC(c5cccs5)=CC(c5cccs5)=C4CC2)CC3)[S+]=C1	685944612	PXYOMZYYZSADIN-UHFFFAOYSA-N	611.949	10.931	30	50	KKEA	
COc1cc([C@@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595842	FGCBNZKJFHEUPN-BQXNSCQVSA-N	691.133	5.050	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCc2ccc(C(C)C)cc2)c1	888090221	LGBZBSLOJBSNAC-DPVIGMMXSA-N	679.162	7.150	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	95619165	YFFIQXNTTVSKJC-CUCQRTBLSA-N	889.485	18.545	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	101017441	WFXHWJYWPURYPU-UHFFFAOYSA-N	623.945	9.264	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	150340037	LXAWUIOWWNQCQA-HFHWEOLTSA-N	855.383	17.093	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4cccnc4)c4ccc([nH]4)c(-c4cccnc4)c4nc(c(-c5cccnc5)c5ccc2[nH]5)C=C4)C=C3)cc1OC	150406328	RPWXFUPLRHNRPQ-UHFFFAOYSA-N	832.065	13.817	30	50	KKEA	
COc1ccc(CN2C(=O)/C(=C/c3c(OCc4ccc(Br)cc4)ccc4ccccc34)S/C2=N/c2ccccc2)cc1	150420925	HLNAFXGNARICQK-YGGPCNKPSA-N	635.583	8.994	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150445416	JXVYXVFWMZFTCT-ICQXDZJJSA-N	657.814	7.276	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150460302	PSQUSMYICFTOTI-DDLSXHCZSA-N	692.259	8.011	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2c1-c1c(cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C2=NO	150463879	PQVZTEUBRQMIBM-UHFFFAOYSA-N	909.433	7.057	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150488563	YYJBDMLLDXSEMQ-QMMFTLRZSA-N	673.813	7.196	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Br)c1O	222389360	GCONIFSZUBVXGN-ADLZZSLISA-N	586.454	5.386	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253505541	KVBSNHACBJJCBD-KWYGZICZSA-N	642.874	7.829	30	50	KKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[S@](=O)O[C@@H]5CC[C@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@@]6(C)[C@H]7CC[C@H]6[C@H](C)CCC(C)C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	257347467	INMUGDSKVYVUPY-WXEANMLVSA-N	805.351	15.028	30	50	KKEA	
C=CCC[C@H](CC(C)C)C(=O)N1CCCCC[C@H](NC(=O)C2(COCC=C)CCN(C(=O)OC(C)(C)C)CC2)C1	1776003856	BHCFQEAUUHPLDJ-SXOMAYOGSA-N	561.808	5.722	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCC(=O)Nc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443189	YMYNRJMEZWHQSE-POKGWLMYSA-N	780.252	6.047	30	50	KKEA	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1445841	AEUYFQRYTJMXIZ-INIZCTEOSA-N	516.475	6.665	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4112655	QHYXCHWZBFOCMQ-RBISFHTESA-N	508.058	6.690	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	33353434	UROPEGASBUUIRH-PZGXJGMVSA-N	588.498	6.311	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	59706357	UWMCGBAKKJNBSY-XJFCNFDWSA-N	553.655	5.860	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccccc1Cl)N1CCCCC1	100386218	BRRMAQWVYIJRQU-HYOGKJQXSA-N	526.231	7.888	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	100669678	KFSBDFPFQFPWQD-WRONEBCDSA-N	542.607	5.852	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1	150439718	UCYRZWYTLNYIBE-ANBMCXBTSA-N	691.831	7.758	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(C(F)(F)F)C(F)(F)F)C1(F)F	163191008	DVFIYLNJEYKWRS-XIXRPRMCSA-N	600.084	7.624	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12	211239979	RWVDHFLTDHDJKH-FSTMGOICSA-N	630.589	6.670	30	50	KKEA	
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)/C(=C/COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@H]12	257356704	JTPYMYRQUZIMRF-DPDWUWBLSA-N	570.773	8.200	30	50	KKEA	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C(=O)O)[C@H]1C[C@H]1C(C)=CCC[C@]12C(=O)Oc1ccc3c(c12)[C@@H](OC(C)=O)C[C@H]1C(C)(C)CCC[C@]31C	1772820198	OXWHIFHQUHPEDR-MFWVAWNWSA-N	656.904	9.545	30	50	KKEA	
C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC[C@H]1Cc2ccccc2CN1C(=O)[C@]1(CC=C)CCN(C(=O)OC(C)(C)C)C1	1776004871	PBMCRRKILUJZOX-UTONBFNKSA-N	627.704	6.157	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5F)CC[C@]4(C)[C@H]3CC[C@]12C	1857525089	PGLSEWFLYPCBSX-IUQKFNJZSA-N	524.761	10.039	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1	1111138	ZBHHUQMYGXTWTB-DFXYEROKSA-N	542.607	5.852	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(OC)c2OC)sc2c1CCCC2	1423166	BHIIEZJKBGWWIV-DEOSSOPVSA-N	550.677	5.427	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	2779807	AWHUUILQNOLHPC-XHCCPWGMSA-N	521.610	5.036	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2926251	SBYVQXNUDSSCTL-CLOONOSVSA-N	527.042	5.906	30	50	KKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	4636127	MHQPYUJMTMQVDE-UZTOHYMASA-N	514.528	5.694	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8780018	HLBAQWCWOBLWSR-MHZLTWQESA-N	513.590	5.328	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccnc1	8846353	SGFYSGLIADLYHD-OGVWKLGRSA-N	521.705	7.860	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(C)cc2)cc1OC	9598248	VDTQLSNGNXLDAL-QXNWPYRLSA-N	522.645	6.321	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1	59595935	OYOGYIPDHKETCV-MKGJDZFWSA-N	539.628	5.942	30	50	KKEA	
CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	64857566	VMFBZOVDPMVFHJ-KOGLKGINSA-N	646.939	5.324	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	97950947	NIIHSGVLRSFDCP-JOCHJYFZSA-N	524.917	7.529	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950953	LIKKSVJLFSAIIK-JOCHJYFZSA-N	542.817	8.765	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100556705	WOFLXKHCJHZUJA-CHJDUVSTSA-N	542.031	6.216	30	50	KKEA	
COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150345599	XUGUZBSBUFLANJ-IRZKTLQQSA-N	626.603	6.806	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1OC	150484825	LTOIQNNAAFFXAL-UVDDSOTQSA-N	648.550	6.328	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	150607175	KVCNQKCHCPELNN-OWJSCLRFSA-N	777.269	15.424	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)[C@H](CC)Oc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	252694477	LHYSLMYPHSEIKW-SYZFSDGSSA-N	548.852	10.085	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1c[nH]c2ccccc12	252694928	RYUZWKQPBYZZGG-MFEQFSHHSA-N	530.709	6.051	30	50	KKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	649340	SUYMSZKXIWLCBM-XMMPIXPASA-N	501.501	5.434	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1	672317	SYUCUYJSRZXWJT-WNSROMTISA-N	560.650	6.927	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c3N2)cc1OC	1070735	MNYLKNJCPQYLIF-JCHSIQAQSA-N	545.587	5.871	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	2774610	QUCWCBKAUKTGGF-JHOBJCJYSA-N	528.048	6.496	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CC)cc3)nc3c(C)cccc23)cc1	98050381	VNBGVFONUUVJDQ-UHFFFAOYSA-N	507.674	8.325	30	50	KKEA	
O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150344471	QYPSGGGCZLRESW-UHFFFAOYSA-N	860.164	10.303	30	50	KKEA	
FC(F)(F)c1ccc(CS/C(=N\c2ccc(C(F)(F)F)cc2)O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1	150346788	LNIPCBRVKJJXQX-XYRVBCQQSA-N	901.966	12.360	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150417234	HCAHEUHRPNCUGH-VXJPNWOUSA-N	643.787	6.886	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457827	NGDBHKLVKGCDLV-QMDVFYPZSA-N	678.232	7.621	30	50	KKEA	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@@H]1c1ccc(OCc2ccccc2)cc1	150485470	OGWJJCRSRVDVRV-UUWRZZSWSA-N	738.916	9.777	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)[C@@]3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]3(F)[C@@]2(F)C1(F)F	163930500	QKENRHXGDUPTEM-GJPGBQJBSA-N	624.106	7.213	30	50	KKEA	in-vitro
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@@H](Cc3ccccc3)c3ccco3)C(=O)[C@@]12C	253402663	GOGAFENJKBEXJM-RUEZCYJKSA-N	541.600	5.168	30	50	KKEA	biogenic
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253503150	GUYZSCCGONIRKK-BEBLIUEVSA-N	578.750	5.523	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)c(Cl)c4)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254846931	RIZUOCKIRKKSEN-XQBXTFHVSA-N	917.449	6.529	30	50	KKEA	biogenic
CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O	257347117	UROPHYXGAVFTRG-FNIGSKOLSA-N	553.720	5.279	30	50	KKEA	
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018179	GQEQPMYLTJEVQU-UBSZIARXSA-N	707.994	5.992	30	50	KKEA	
C=CCN(CCC(=O)N[C@H](CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2OC)ccc1Cl)c1ccc(C(C)C)cc1)C(=O)OC(C)(C)C	1875294745	VOPMXULZJSNKFX-MGBGTMOVSA-N	753.362	7.254	30	50	KKEA	
Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Nc3ccccc3C)ccc1-2	910236	PNWOKFNNUJWEBQ-UHFFFAOYSA-N	533.631	5.112	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4065781	KRTVRUGUIIJDLW-NJHZRGNWSA-N	523.629	6.199	30	50	KKEA	
CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2F)cc1	8892218	OFPQCFFONIGVDK-PMERELPUSA-N	512.625	7.461	30	50	KKEA	
Cc1c(Cc2ccc(Cl)cc2)c(N2CCN(Cc3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N	20150036	CGXWIFIURMFNLT-UHFFFAOYSA-N	524.043	6.373	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccc(Cl)cc1	53359669	IXRIDFAUGCRCBX-GZGVDWRWSA-N	551.086	8.297	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	85556587	RFVFQQWKPSOBED-PSXMRANNSA-O	707.007	10.464	30	50	KKEA	endogenous,in-man
CCCCCCCCCCC/C=C/CCCCC(=O)OCC(COC(=O)CCCC/C=C/CCCCCCCCCCC)OC(=O)CCCC/C=C/CCCCCCCCCCC	85811086	SEMJUQWPYRYUOY-GMHCBVOVSA-N	885.453	18.097	30	50	KKEA	endogenous,in-man
CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/N=C\c2ccccc2O)cc(C(C)(C)C)c1O	100073631	YXXBNRBXGSCTFB-GLJXUZQSSA-N	572.834	9.030	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1	100215731	BWHUETDPIXNPEG-XMMPIXPASA-N	534.381	5.909	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccc(C3CCCCC3)cc2)n(C)c2ccc(S(=O)(=O)O)cc12	150627696	QPVFLHRAFZAKCK-WQBMDMGNSA-N	700.024	9.356	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)OCCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1772491618	MYXARPZDZKVPTQ-RTQIMUGXSA-N	528.862	10.808	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br	1129976	UXFDOKAGLQNWSR-XMMPIXPASA-N	543.433	5.848	30	50	KKEA	
COc1cccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4cccc(OC)c4O)cc3)cc2)c1O	2167397	HOFWHFFFGOJEIS-YAGSLNJISA-N	516.575	5.449	30	50	KKEA	
Cc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(CC(C)C)cc4)nc4ccccc34)c2C#N)cc1	2789336	HWYRQXSBYQXXAA-UHFFFAOYSA-N	515.682	8.570	30	50	KKEA	
C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OC	2861899	QPUFNQIVLOZVFK-SANMLTNESA-N	517.965	5.774	30	50	KKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Br)cc2)cc1	9110857	HDOFHGKQMCCXGV-NRFANRHFSA-N	509.312	5.149	30	50	KKEA	
O=C1/C(=N\c2ccc(OC(F)(F)Cl)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1	12376250	DRFWLIQGWQUMJA-FSRJSHLRSA-N	509.984	6.234	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	25783441	ALJLZIGQSGGHEM-UZTOHYMASA-N	518.444	6.697	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(N2C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)C(F)(F)F)cc1	97950855	SIDABRPOEPPGJA-SECBINFHSA-N	597.225	6.006	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=Nn2c(nc3cc(C(=O)O)ccc32)[C@H]1S(=O)(=O)O	98050350	ROBQHBPXOIYPMS-VWLOTQADSA-N	519.708	7.143	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463368	ZZKHMJFNQCFEHC-RIEKNRFYSA-N	647.778	7.498	30	50	KKEA	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150481696	KLRNWIFWGCGFSE-NXLSWJSLSA-N	642.542	6.543	30	50	KKEA	
COc1ccc(C2=C(C=Nc3ccc(NC(C)=O)cc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC	252630049	UTIOATQHHOGLQY-HKBQPEDESA-N	504.586	7.000	30	50	KKEA	
C[C@]12C=CC(=NOCC(=O)NCCc3c[nH]c4ccccc34)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253533832	RVZSSVZDUJZMCW-PJJMVDEBSA-N	515.698	5.689	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3N=Nc3ccc(O)cc3Cl)c2)C1=O	254764570	MBZDNWOFYBFREC-MRFARIQKSA-N	893.184	14.115	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	575131263	VQFKFAKEUMHBLV-YVTOKNRCSA-N	858.340	10.483	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017364	RXEAEJDDQFAFLW-CGXBRUAISA-N	876.223	5.602	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2769805	JIVWCKYZHBWILU-JOCHJYFZSA-N	562.844	5.544	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2801501	JIKZQIGUGFJSML-XHCCPWGMSA-N	510.461	7.231	30	50	KKEA	
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1	4558654	FBOFCSLSBCNGMH-UHFFFAOYSA-O	595.763	5.601	30	50	KKEA	in-vitro
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2	5928445	CYQMBEUCQWAYDA-NRFANRHFSA-N	532.529	6.187	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411740	DTXWFMNSSCGRDQ-ONOMSOESSA-N	529.681	6.734	30	50	KKEA	
CC(C)(C)c1cc(C(=C2C=CC(=O)C=C2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O	45067734	HWCTZDUKHQXYGL-UHFFFAOYSA-N	514.750	8.785	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO	85585686	JPRWHUSRRGNLOV-KKUBIFFLSA-N	775.058	11.003	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)OC(=O)CCCCCCCCCCCCCCC	97943178	XDTOUWPJZGEUQR-GWHBCOKCSA-N	801.099	14.687	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	100499132	YQMSMCUOIYLKPZ-INIZCTEOSA-N	517.748	6.299	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	100664936	UQPUUONRDXLXHV-QHCPKHFHSA-N	552.494	6.310	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100677685	UAFZEYCMIXSGRI-HSZRJFAPSA-N	552.624	6.038	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Br)cc1	100732676	YAAKXSZWHXTNAS-NIJXNBFTSA-N	568.464	5.172	30	50	KKEA	
C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	150340779	XBKVZMYBDASNNM-PXJXHGSXSA-N	650.765	5.687	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC	150344836	UKBHVNMEMHTWQO-UHFFFAOYSA-N	949.581	18.912	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	150441006	LFHNHTMPPNIDQL-IUKMQXEJSA-N	638.123	6.461	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1	169817188	KSLIQUNSEWRHFL-UHFFFAOYSA-N	588.179	10.598	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1ccccc1C(F)(F)F	230027192	LIVYZLWPRDTFGB-FTBPSBKWSA-N	594.561	5.592	30	50	KKEA	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2080878445	QEJFEIOBCOMMKR-CTFGPZNLSA-N	609.720	5.041	30	50	KKEA	
C=C(C(=O)N(CCc1nc(C)cs1)[C@@H](C(=O)Nc1cccc(CC)c1)c1ccc(N(C)Cc2cccs2)cc1)C1CC1	2325851267	UQTPOVYPHWYPGU-JGCGQSQUSA-N	598.838	7.429	30	50	KKEA	
Cc1cccc(C)c1NC(=O)[C@H](c1nccnc1C)N(C(=O)c1cc(-c2ccc(C#N)cc2F)on1)[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1	2325851443	ZVICDWWLNVNNRV-GOXGLGGOSA-N	681.769	6.678	30	50	KKEA	
CC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	1997854	OWZREIFADZCYQD-QWFCFKBJSA-N	505.206	6.490	30	50	KKEA	biogenic,in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(F)cc2)cc1C	5919757	HFLIPYLIUGBBTK-JOCHJYFZSA-N	536.581	5.423	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	8406562	PENRZMVNKWOFIT-HXUWFJFHSA-N	501.808	5.447	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccccc3)CC2=O)N1	18154614	CZJPLLGGDUWVIZ-DCFHFQCYSA-N	517.551	6.409	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1I)C(Cl)(Cl)Cl	97950759	PFSGQJMYDUORRD-QFIPXVFZSA-N	589.817	8.607	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100681231	SBRHTZVMHZQNEW-GDLZYMKVSA-N	547.648	6.671	30	50	KKEA	
CCCCCCCCCCCCOC[C@H](COC(=O)CCCC(=O)Oc1ccc2nc3ccc(=O)c(C)c-3oc2c1)OCCCCCCCCCCCC	150345660	FYOMYGYHAZESGQ-KXQOOQHDSA-N	752.046	11.464	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253533515	LXJJPMRXQSENFL-YCGJPXTNSA-N	590.849	6.962	30	50	KKEA	biogenic
N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1	1857800015	VYECHUOPDKMVJS-MUUNZHRXSA-N	547.486	7.738	30	50	KKEA	
C[C@H](/N=c1/scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	1875320171	JRRSXAADVGMDRS-QTZFQOLZSA-N	661.340	8.532	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	681751	LPRZLVPWXHUBQR-SOKVYYICSA-N	535.438	6.542	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc(OC)c2)cc1	1460972	GDKQKOOTDWDHKY-UVDDSOTQSA-N	554.643	5.721	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	2026113	SHTHKAMHJXRPQD-IANOAQMISA-N	518.613	7.994	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)cc1C	2783302	OVSRANFBDADLPD-UHFFFAOYSA-N	501.655	8.495	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1	2923176	YSEBWIDQSSRRPZ-CLOONOSVSA-N	516.490	6.651	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Br)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1	8809711	ZUVLWCQARMCGPA-ZNZIZOMTSA-N	510.391	5.742	30	50	KKEA	
Cc1nc2cc(/N=C3\S/C(=C4\Sc5ccccc5N4C)C(=O)N3Cc3ccccc3)ccc2s1	13306359	JDQPLPJVEXGJCG-CNPBBGJZSA-N	500.674	6.779	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	18114758	UJFUHSGUWSDHNI-RUZDIDTESA-N	566.078	7.712	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	1501017275	KDEYEEYMIPNKIJ-JQDAOTFTSA-N	974.412	8.332	30	50	KKEA	
FC(F)(F)c1cc(NC(=S)N[C@H](c2ccccc2)[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc(C(F)(F)F)c1	1772715489	IUKNKFBADHHIQJ-CLJLJLNGSA-N	754.666	10.517	30	50	KKEA	
C=CCOC[C@]1(C(=O)NC[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)C2CCCCC2)CCN(C(=O)OC(C)(C)C)C1	1875294808	NLRNVMJPNFHXTF-YAYIQTBWSA-N	761.357	6.485	30	50	KKEA	
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCC	2069352050	GGUUIWWDYGCLGD-GFRFCNOLSA-N	665.053	12.304	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	689195	CZJPLLGGDUWVIZ-HRFSGMKKSA-N	517.551	6.409	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427572	HGSDHTVTJUAUPR-SGANQWHYSA-N	527.448	7.194	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)cc1C	24081229	QBFFQUUAXRCCBJ-DEOSSOPVSA-N	529.475	5.466	30	50	KKEA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1	59627190	DTFSHOGMHIMQLM-UHFFFAOYSA-N	545.612	5.840	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	85587575	QEDPUVGSSDPBMD-XTAIVQBESA-O	816.267	13.531	30	50	KKEA	endogenous,in-man
O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)C=C2)cc1	95615192	QEJOESQJOWWNSS-UHFFFAOYSA-N	755.852	7.615	30	50	KKEA	in-vitro
O=C(Oc1ccc(/C=N/c2ccc(Sc3ccc(/N=C/c4ccc(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)cc4)cc3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	150349649	NVWYNDBRNZBCAC-WAJJMWJGSA-N	812.729	9.410	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCCC(C)C	150422222	VVFUEDKKESHPCC-JNYBUSFRSA-N	689.831	7.743	30	50	KKEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N=C/N5CCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C	245253609	JEGGQYICWGMXOZ-JNEVCRDXSA-N	834.964	5.602	30	50	KKEA	
CC(C)(C)[C@@H]1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1	252337707	QVLJXPGJHBFUJB-ZOXKOODZSA-N	542.719	9.337	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461073	YUECDQJVSAGNMJ-JPQMRUPTSA-N	568.670	6.117	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	2757705	OGEMPVYFCGCLAI-RUZDIDTESA-N	505.954	5.037	30	50	KKEA	biogenic
O=C1C=CC(=O)c2c1c1c(c3c2C2c4ccccc4C3c3ccccc32)C2c3ccccc3C1c1ccccc12	4566031	ABQNCCFKZBSJLW-UHFFFAOYSA-N	510.592	7.596	30	50	KKEA	
Cc1c(Cc2ccccc2)c(NN(Cc2ccc(Cl)cc2Cl)Cc2ccc(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N	5296155	RHMCIDDRKBEVFX-UHFFFAOYSA-N	645.421	9.901	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	5919193	YENSGDCFDIQIDN-DEOSSOPVSA-N	564.660	5.907	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C)cc2)nc1C	16805512	XVEWMIFIMNHMQW-NRFANRHFSA-N	506.555	5.333	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	59706446	YVPJEJAIOCYVNG-KWMCUTETSA-N	554.470	6.960	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	100472310	SWAGUYYZZPISGD-VUMVONDWSA-N	501.501	5.382	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl	100701604	HAXLNHFDDUSKKV-QFIPXVFZSA-N	552.996	7.185	30	50	KKEA	
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2	202878438	OQQKQIDQBNEPBI-NWTPWJDUSA-N	507.715	6.842	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CCCCCCCC(=O)O	205696444	NQJLCZWOOVLQNP-UUWRZZSWSA-N	566.952	12.116	30	50	KKEA	in-vitro
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2Cl)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1Cl	248322047	VQDUNEOOWQBSRV-OJVQTWHJSA-N	667.416	9.031	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H](c3ccccc3)c3c(C)[nH]c4ccccc34)C(=O)[C@@]12C	253415049	ZLDDHSFVIDXEAG-VCORQIIBSA-N	576.649	5.780	30	50	KKEA	biogenic
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	861308	MZQGMZCHLANECT-MNNSJKJDSA-N	544.047	6.202	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccccc2F)nc1C	1480086	LLUMGEOIYRGJNB-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2544435	UZWDLILVUXKSRO-KPGMTVGESA-N	598.895	7.406	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(-c3ccccc3)cc2)cc1OC	4081904	BIWHAUPKAKGOMQ-JQJBXXCASA-N	502.614	7.350	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1OC	4082339	BSHFYTWAZOXKIQ-LHAPQZOASA-N	562.666	7.271	30	50	KKEA	
CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@@H]2C[C@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O	49823269	CEJAYJCUSZHYDS-FOYYQAIFSA-N	730.983	12.078	30	50	KKEA	in-vitro
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1ccc(Cl)cc1	53359676	IXRIDFAUGCRCBX-WNSROMTISA-N	551.086	8.297	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1	100680685	ZRYLZMBCDVNTFW-JOCHJYFZSA-N	536.606	5.209	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C(CO)=C[C@H]2CCCC[C@@]3(C=C(C)[C@H](O)[C@@]13O)C2=O	101141512	BRZNKYDOMKQCRL-AXIWINRRSA-N	532.762	6.109	30	50	KKEA	
Cc1ccc(SC2=C(/C=N/OC(=O)c3cccc(Cl)c3Cl)CCc3c2cc(-c2ccccc2)n3-c2ccc(Cl)cc2)cc1	150349856	QHZWZJDEPFEMOA-LALXJTNGSA-N	644.023	10.705	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc([C@H](C)CC)cc4)cc3)cc21	150370104	LMXSDGRJIJNLIY-HUESYALOSA-N	718.126	16.721	30	50	KKEA	
C[C@]1(O)C/C(=N\Nc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)OCc1ccccc1	217725024	ZLIAJLSHRXEVHA-AVKCKFHSSA-N	607.663	6.020	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)N5CCCCCC5)CC[C@]4(C)CC[C@@]23C)C1(C)C	252428099	PWBAWFYUOJVDSJ-DBWOJSMISA-N	593.893	8.301	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442612	CCHDLYFYSCICCO-RAGMEFMWSA-N	734.202	5.917	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2C[C@@H](C)N(C(=O)C(C)(C)CC=C)C2)c1	1875294514	HTWUWGPHYQQISY-CTNGQTDRSA-N	578.562	5.696	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc3c(c2)OCO3)cc1OC	1111158	QFLZUQODKRTDAC-WKRVVKTRSA-N	552.627	5.741	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3Cl)s1)C(=O)C[C@H]2c1ccccc1	1423061	AHLXDZYIOGMAPN-SFHVURJKSA-N	510.084	6.648	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)nc2sc3c(c2c1=O)CC[C@H](C)C3	3267695	HOEPZDRWVIHPMY-INIZCTEOSA-N	582.589	6.914	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8450782	CQARRPBVHYMDMO-MQFAKOPTSA-N	572.658	6.040	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1	12384012	BLRKVQDPTTZNAQ-AWEZNQCLSA-N	520.442	5.001	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770462	LNVGPQZWGATCEC-OUTSHDOLSA-N	508.574	5.742	30	50	KKEA	
C(#CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	71782908	CWJXVKPVAALECT-UHFFFAOYSA-N	510.680	9.059	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@](F)(Br)C(F)(F)Br	95676585	HSLSYHFNCGWUKN-PVQJCKRUSA-N	509.857	6.138	30	50	KKEA	in-vitro
OCCCCCCCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681668	MUCVGEGAZDOIDJ-CSKARUKUSA-N	588.342	8.665	30	50	KKEA	
CCOc1cc(Nc2ccc(C)c(S(=O)(=O)O)c2)c(S(=O)(=O)O)cc1C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1	150353372	SPNWIXOQQPXQIX-UHFFFAOYSA-O	638.788	5.338	30	50	KKEA	
COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Sc5nnc(C)s5)c([N+](=O)[O-])c4)cc3s2)c([N+](=O)[O-])c1	150361452	GRBPPVYGCOIWHK-KKMKTNMSSA-N	653.749	6.914	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150426644	MWQIIKDOJYSFOA-QMDVFYPZSA-N	649.750	6.720	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N\c3cccc4ccccc34)c2)C1=O	150663663	UDPQAORAMQWESB-WCXXCQOISA-N	894.816	14.426	30	50	KKEA	
O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	158896861	PMWXDQPVJHEZJK-UHFFFAOYSA-N	628.109	6.834	30	50	KKEA	
COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cn(C)c3ccccc23)C4=O)cc1OC	253412635	ROWLWFTYJLWEMB-YTFRCDPQSA-N	511.530	5.261	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253533409	JWCOSNOSGWGQBB-IFKIPTHDSA-N	520.670	5.542	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2cccc(Cl)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254836983	YYOPFXIZVRDTNC-ZZELICMQSA-N	821.320	5.724	30	50	KKEA	biogenic
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]2CC[C@@]13C	257348691	HZLYNDPBZTUNLK-OKSATQKISA-N	520.798	8.711	30	50	KKEA	
CCC(CC)C(=O)Nc1cccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1	263584757	AFKXGPWLNUVHSI-UHFFFAOYSA-N	529.431	5.273	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12	2038406267	LXCNPSDULNZQOW-HGHYODBSSA-N	572.874	9.262	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1	4047193	HJCDAFWYLHCSGR-CAQRMWTPSA-N	502.614	7.254	30	50	KKEA	
COc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1OCc1ccccc1	15009499	UMUMBVODHWAYKK-BKUYFWCQSA-N	500.357	6.208	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1	19804569	QVQBOPOZDSOUNA-DEOSSOPVSA-N	516.937	5.569	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	20058076	UVMOHAJWAKLTTG-WVXBCFDCSA-N	509.602	5.809	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1C	27018933	FNFZIHGSLWFHIY-RLWITGEDSA-N	514.651	5.492	30	50	KKEA	
CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc12	49763285	BWNCHMAKZSGSMP-SSEXGKCCSA-N	512.576	9.032	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2	59706323	ZZEZBNKOVMGPCS-NYFMKLKXSA-N	551.683	6.632	30	50	KKEA	
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O	85590474	QNDVLZJODHBUFM-XZGOVGGFSA-N	805.015	5.214	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97977071	DRTZLJPQKXGWTM-NRFANRHFSA-N	634.883	8.091	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1ccc(C(C)=O)cc1	103001884	LIFBGYDNHOEQOG-UHFFFAOYSA-N	549.796	9.741	30	50	KKEA	
CCCCCCCc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(CCCCCCC)cc5)cc4)o3)cc2)cc1	150350807	YEHGFVANALXATC-UHFFFAOYSA-N	658.839	10.868	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(I)ccc2-c2ccc(I)cc21	150351992	AZXJTFHMYPUMPP-UHFFFAOYSA-N	642.447	10.664	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cc(C(=O)O)c(O)cc1Cl	150392268	IGETXHHNUKOPQI-DSTJOVHKSA-N	812.386	9.973	30	50	KKEA	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150461212	DDNMCDZVBBTUFJ-JNYBUSFRSA-N	633.795	8.057	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150469466	UZYONSMJFVBLET-VEZPTTSMSA-N	708.258	7.849	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CSc1nnc(SCC(=O)OCCCCCCCCCCCCCCCCCC)s1	150636780	NVYYPXAUMCOHOQ-UHFFFAOYSA-N	771.297	14.332	30	50	KKEA	
C(C#CC(c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)#CC(c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	169715571	INFWVQJBAZRPPI-UHFFFAOYSA-N	991.290	19.064	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC	201873867	ULSDQCPIMGVPAF-HUESYALOSA-N	850.169	12.471	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253504365	CDARBWAJYBBEIL-CYHMFTKRSA-N	646.909	9.219	30	50	KKEA	biogenic
CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	585672812	FELYAZAWTURXNF-AMIPMDIGSA-N	867.127	6.150	30	50	KKEA	
C=CCOC[C@]1(C(=O)N2CCCC[C@H](NC(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(Cl)cc4)c3)C2)CCCN(C(=O)OC(C)(C)C)C1	1875293709	ABBAMAPPPRVQAK-WLMPYFOXSA-N	763.785	6.706	30	50	KKEA	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)Cc2ccccc21	1875295140	RQTAKFYPBAKITE-IOWSJCHKSA-N	711.256	6.533	30	50	KKEA	
COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1Br	2325809702	ZUEWDPLKJCCCEU-JFLMPSFJSA-N	522.424	6.555	30	50	KKEA	
COc1ccc(C(=O)N2CCCCN(C(=O)c3cc(F)cc(C#N)c3)CCn3ccnc3-c3cccc(c3)OCCC2)cc1OC	2356134353	JYRJFLQPJFQCFV-UHFFFAOYSA-N	625.701	5.426	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	666868	VORFRMQJWVHXOW-HLADLETHSA-N	509.602	5.548	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	667027	HARPXAFXNFTIHE-PPHZAIPVSA-N	554.481	6.027	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	1082024	IUOPGSNWOXYEAG-JHPRIADQSA-N	540.056	6.069	30	50	KKEA	biogenic,in-vitro
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1CSc1nc(C)cc(C(F)F)n1	8440579	HEGZDHXSJVILOC-MUUNZHRXSA-N	619.738	6.970	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC	32838237	SKWDCOTXHWCSGS-QNGWXLTQSA-N	720.026	11.099	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C2CCCC2)cc1OCCCCCCCCCCCCCC	42988673	XXITYCSXEYJXDX-UHFFFAOYSA-N	629.091	13.365	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	85552921	VHYWECIJXTVRSG-TVDLSCFRSA-N	667.160	14.591	30	50	KKEA	endogenous,in-man
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97977059	FXYSUBUUWQUMAN-KRWDZBQOSA-N	521.769	7.233	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2cccc(F)c2)cc1	100674852	GSWPFYGUFUCTIN-XMMPIXPASA-N	566.651	6.365	30	50	KKEA	
CCN(CCNS(C)(=O)=O)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c(C)c1	150387316	BNHLASNMDLOEHX-CSUCSSQVSA-N	939.407	9.586	30	50	KKEA	
CC(C)(c1ccc(Oc2ccc(N=C3c4ccccc4Cc4ccccc43)cc2)cc1)c1ccc(Oc2ccc(N=C3c4ccccc4Cc4ccccc43)cc2)cc1	150398767	ZFPKEVLUZQHYQZ-UHFFFAOYSA-N	762.953	13.744	30	50	KKEA	
C=CCO[C@H]1[C@@H](OCC=C)[C@H](OCC=C)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1Sc1ccccc1	150420650	TXRQHCCREUGESF-WEMFOFRKSA-N	634.838	8.226	30	50	KKEA	
CCCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1	150601781	YHTURKSGJFYCIU-UHFFFAOYSA-N	716.872	10.068	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](OCc3ccccc3)OC[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1	257346978	KHNVYKHXMVIBEJ-LDLFXXLYSA-N	574.695	5.813	30	50	KKEA	
C=CCN(CCC(=O)N1C[C@H](NC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)C[C@H]1c1ccc(Br)cc1)C(=O)OC(C)(C)C	1776004304	JBTJHCIBGULGPD-IAPPQJPRSA-N	689.673	5.141	30	50	KKEA	
CC(C)=CCOC(C)(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(C[C@@H]7OC7(C)C)ccc6c5C[C@@H]4CC[C@]3(O)[C@]23O[C@@H]3[C@H]1O	2332918160	VXPUAHVJHZWWBW-OYWHQHCKSA-N	605.816	5.670	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1cccc(OC)c1	14944687	PTUJWBQBZIAJDM-DVHCVUMVSA-N	519.594	5.606	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1CSc1nc(C)cc(C(F)F)n1	100670218	ZTLMTGVNSKVRLH-AREMUKBSSA-N	577.657	6.025	30	50	KKEA	
NC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169799532	YLJKMIXDTZLFEB-RMXLIXJLSA-N	661.105	6.182	30	50	KKEA	
COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cn(C)c3ccccc23)C4=O)cc1OC	253412634	ROWLWFTYJLWEMB-OIOPBYROSA-N	511.530	5.261	30	50	KKEA	biogenic
CCOC(=O)COc1cc(Br)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2188878	NKTKSWJTMQXXHW-LJAQVGFWSA-N	564.476	6.862	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	4068148	FCMKVHRIELHLRQ-WBBHLRKXSA-N	523.629	6.069	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547991	HKEGNEQQDFIFLJ-RXFWQSSRSA-N	503.524	6.101	30	50	KKEA	
FC(F)(F)C(Oc1nc(Nc2cccc3ccccc23)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F	33353326	SWQLWFWHKCPVAJ-UHFFFAOYSA-N	554.291	6.512	30	50	KKEA	biogenic
CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(/C#N)c1ccccc1	60272267	FYLRWWRMJXHQNS-OHLKXVFMSA-N	578.325	7.365	30	50	KKEA	
CCCCC/C=C\C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	64857614	NOEWVZWKWVGZJG-QABYADEESA-N	626.908	6.050	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1cccc(O)c1)N1CCOCC1	100167187	HCMDPOXZHKCKNA-DQSJHHFOSA-N	509.757	5.787	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCCCC)cc2)nc1C	100680388	HJOCTBZTLYXUMC-HHHXNRCGSA-N	604.725	6.935	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc4ccccc4nc2O)CC(=O)O3)C1=O	263585903	NROFMQUZHKLTQP-BGYGTFJPSA-N	525.513	5.023	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1	888090199	IABIDMZHVGWLMT-MUBYFRFNSA-N	527.702	5.218	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1	627222	BCLSTSGIZJSSAG-XMMPIXPASA-N	510.428	5.805	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	708170	XZBTYVFFSUNBPD-JLCFBVMHSA-N	532.818	5.351	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	1123837	LQFNVGRJLJSFHW-SMSORMJASA-N	553.615	5.921	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	4067572	RSJRVPDBZHQCFT-PIIWDFAUSA-N	580.519	6.791	30	50	KKEA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC	8425351	RUXHNBATWUZMEU-IYCJABBDSA-N	783.644	6.008	30	50	KKEA	
Cc1cccc(Nc2nc3nonc3nc2N/N=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c1C	8854828	URXIHJGTIPQUSV-GATIEOLUSA-N	504.894	5.641	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(Br)cc3s2)cc1OC	53354214	SIVPSNBVMLSVPP-QFIPXVFZSA-N	551.418	5.859	30	50	KKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	97950702	ROJGWQZSTVVIEP-HNNXBMFYSA-N	503.721	5.909	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	136792923	QPNAGEBWCJBNPO-PLOQSNKASA-N	583.810	7.327	30	50	KKEA	
O=C(Nc1ccccc1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150349396	BVOVIJBDEFICAD-UHFFFAOYSA-N	683.252	8.905	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(C(C)(C)C)cc5)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150352243	MCBSUBQIVLOCIW-YEZUPXOUSA-N	960.082	9.409	30	50	KKEA	
O=C1/C(=C\c2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2Cl)S/C(=N\c2ccccc2)N1c1ccccc1	150354227	DMSYJOYMIWSSKW-WZMRIPMOSA-N	689.256	9.906	30	50	KKEA	
CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)OC1(C)C	203855505	PESBFNLGEMHNAM-UHFFFAOYSA-N	523.485	8.790	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253502194	MONAOJUXJOXWQB-JBPCIKSESA-N	738.962	10.123	30	50	KKEA	
C#CCCCCN1/C(=C\C=C2\CCC/C(=C/C=C3/N(CCCCC#C)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2=S=C2C=CC(=NC(=O)CCCC(=O)O)C=C2)C(C)(C)c2cc([S+](=O)(O)O)ccc21	328579080	NZZLONDFFAWKEB-XPSIRGKSSA-O	979.276	10.471	30	50	KKEA	
C=CCOc1cc(OC)ccc1C(=O)N1CCCC[C@@H]1CN(C)C(=O)[C@]1(CC=C)CCCN(C(=O)OC(C)(C)C)C1	1776004840	OPYLSBDVBKZCCI-GPNASLBKSA-N	569.743	5.307	30	50	KKEA	
C=CCCC[C@@H](C(=O)NC[C@@H]1CCCCN1C(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2OC)ccc1Cl)c1ccccc1	1875294501	UJZINJVDWOTVHP-MFMCTBQISA-N	664.268	6.981	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2scc(-c3ccc(C)cc3)c2c1=O	1746472	JCNINISAHMIESD-UHFFFAOYSA-N	516.475	6.657	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4112010	WVUNPFLTSNCLQZ-NGQVCNFZSA-N	528.048	6.844	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411758	HJLYAAVAPLNEFT-WINIVTDRSA-N	502.611	6.286	30	50	KKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	53354428	TYVJWXKVZKKMST-UHFFFAOYSA-N	562.119	8.862	30	50	KKEA	
CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	87496240	SRJQTHAZUNRMPR-UYQKXTDMSA-N	731.968	5.487	30	50	KKEA	biogenic,in-vitro
CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCC)cc3)cc2)cc1	97950570	WJBGUYCWAUPZAP-UHFFFAOYSA-N	546.704	8.823	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97966803	SZSIFYPSIFGBMB-YTTGMZPUSA-N	600.712	5.282	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Br)cc2)nc1C	100681473	KEFDCBSJFMVLBF-HXUWFJFHSA-N	571.424	5.787	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150418394	JCTKKPYJMAPTQD-XTUFCYCQSA-N	647.750	6.717	30	50	KKEA	
CC1(C)[C@H]2CC[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1C2	169795513	RBAYDHVUJAZKBG-HRDYMLBCSA-N	656.314	9.729	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCc1cc2ccc3cccc4ccc(c1)c2c34	199422788	QHLZGRKUPPBYQM-YACUFSJGSA-O	851.139	13.023	30	50	KKEA	in-vitro
Cc1ccc(S(=O)(=O)N[C@H](C(=O)O/N=c2/oc3cc4c(cc3c(C)c2Cc2ccccc2)CCC2(CCCCC2)O4)C(C)C)cc1	211104198	MRSFYCGFUYCFGJ-FRZSFWERSA-N	642.818	7.030	30	50	KKEA	
COc1ccc([C@@H](CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2c(C)[nH]c3ccccc23)cc1	253406219	ITYYJQRGOHGCIZ-WPHUZWFUSA-N	606.675	5.789	30	50	KKEA	biogenic
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc(Oc4ccc(Br)cc4)ccn3)c2)c1	1875352620	NHXNZBOTJXUJQR-UHFFFAOYSA-N	527.374	6.075	30	50	KKEA	
C=CCc1cccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2OCc2ccccc2)c1O	2085859	VIFOJSFDKUFOPL-GDLZYMKVSA-N	584.470	6.374	30	50	KKEA	
Cc1c(Cc2ccccc2)c(NN(Cc2ccccc2)Cc2ccccc2)n2c(nc3ccccc32)c1C#N	5296150	NBPCZMVLFHEPJJ-UHFFFAOYSA-N	507.641	7.288	30	50	KKEA	
O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCN(c2cccc(Cl)c2)CC1	12377191	FMGXPGYTPYLYPA-QLTSDVKISA-N	514.935	5.486	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Cl)c2)sc2c1CCCC2	12416431	BTNYRNIEBUQBIE-QFIPXVFZSA-N	511.043	5.674	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nnc(COc3ccccc3)o2)oc(-c2ccccc2)c1-c1ccccc1	16448687	GPHIJPWSXLCGKJ-UHFFFAOYSA-N	508.559	6.178	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2)cc1OC	20367641	QXNMNRVRAAINPM-JHOBJCJYSA-N	508.618	6.013	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(N/N=C(/C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	100167112	DBKBZGPNKYCCRX-BCJTWVECSA-N	552.764	6.749	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C	100677194	IKVFFZMNHYIOOA-GOSISDBHSA-N	535.380	5.775	30	50	KKEA	
CCCCCCCCCCCC(=O)NCCCCCCCCCCCCNC(=O)CCCCCCCCCCC	101012044	GKCOAISHSRYILY-UHFFFAOYSA-N	564.984	10.962	30	50	KKEA	
C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1	150425235	OUABRYXLKUQNKQ-UHFFFAOYSA-N	625.401	6.891	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150481335	ZUPKBPIDNWZANI-TXTDGAROSA-N	664.205	7.450	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	150567611	MEAZTWJVOWHKJM-BZLTUSCXSA-N	892.335	10.335	30	50	KKEA	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CN2CCCC[C@H]2c2cccnc2)cc1	252430681	DFVFJGJCWKJBRM-UVMMSNCQSA-N	534.704	6.760	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@H]21	252441139	IBLOBTNDDZOBNZ-JSXYKOATSA-N	585.616	6.104	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(=C/c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253506291	SLEOSPFLNGKQLW-SFTCHHTMSA-N	592.908	11.469	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@H]43)C2)cc1	257350442	XMGNMSAMPZFGJW-QBGODUFCSA-N	558.869	8.161	30	50	KKEA	
CC(C)[C@@H]1CCc2c(sc(NC(=O)CCc3nc(-c4cc(Br)cs4)no3)c2C#N)C1	2325852613	MNZASNGBCBXWJF-GFCCVEGCSA-N	505.463	5.826	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(Br)c2)cc1	861458	RZSFUNNIDRURSS-RXFWQSSRSA-N	524.455	6.019	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1	1780913	MSAPPDKIFJHKIN-ITYLOYPMSA-N	517.614	5.092	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063274	HSUCNGJQAHJWEL-OOOSNSGVSA-N	533.668	7.113	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	2915044	PRKYDFWWPOZPJV-SSEXGKCCSA-N	558.556	8.869	30	50	KKEA	
C#CC[C@H](c1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)N(CCCN)C(=O)c1cccc(Cl)c1F	68203755	UPJSUQWHUVLLNW-XMMPIXPASA-N	552.437	5.273	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)c(OC)c1	97967056	FGKSBUBNSJPCBJ-LJAQVGFWSA-N	544.648	5.208	30	50	KKEA	
CCCCCCCCNc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)c2c1C(=O)c1ccccc1C2=O	100364901	XAEGUNSNHCOJFY-UHFFFAOYSA-N	516.726	8.025	30	50	KKEA	
FC(F)(F)C(c1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F	150431642	CCERBUFIEPUFIV-UHFFFAOYSA-N	735.132	8.646	30	50	KKEA	
CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C	169649308	YZBLFMPOMVTDJY-LSGXYNIPSA-N	639.830	5.729	30	50	KKEA	in-man
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	253487187	GKLODRKAVQZDTM-TZJUKIOSSA-N	597.025	12.929	30	50	KKEA	
CCCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CCCCC)C[C@@]21C	254522808	XLSDZSJYKYDEJV-ASZWKHGTSA-N	686.902	8.289	30	50	KKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)cc1	257349757	QXRPSLNMUAFPCB-CVTXQODNSA-N	544.864	10.015	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	1501015245	LDQFLSUQYHBXSX-KQNJIGPLSA-N	949.314	7.605	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	2069340962	PJIKUMPGWKUOMN-CAMLYDKOSA-N	803.307	15.981	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2scc(-c3ccc(F)cc3)c2c1=O	1746318	FVUNRLRZNWDVPY-UHFFFAOYSA-N	547.652	6.972	30	50	KKEA	
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C#N)cc1	2773310	AFWGHXONEJMLQT-LJQANCHMSA-N	545.664	8.305	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	2776379	CYSLICZRWGFRAB-CRICUBBOSA-N	574.899	6.522	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	100701571	SUNOQXWYWGLQIP-OAQYLSRUSA-N	587.883	8.249	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2C(=O)C=C2[C@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C	101172193	FTQDJVZNPJRVPG-DXIXRGHPSA-N	512.731	6.983	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463645	JURGPKJLMVEWAT-FZIYRNTBSA-N	634.179	7.222	30	50	KKEA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1OCCc1ccc2c(c1)CCO2	253405639	IKNIQWSXJGDUNE-WRIMGEDOSA-N	550.563	5.902	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	253499549	JGUZEORGVGLUSD-MYLBEOGESA-N	512.863	10.588	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596175	OIMKULOWFRRBBX-CPYOBAMBSA-N	818.320	5.319	30	50	KKEA	biogenic
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O	2087649	ABTQBOPFHMUBBB-UHFFFAOYSA-N	553.662	5.035	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416316	PZSMYODEBVBLBO-QLXKLKPCSA-N	519.022	6.131	30	50	KKEA	
C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1[C@@H](C)Oc1ccccc1Cl	20551489	ZNJSZYLXUHNVTL-OAHLLOKOSA-N	513.044	6.402	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	85583512	VBZSMBBOZFITID-FRWASNMLSA-N	856.264	14.730	30	50	KKEA	endogenous,in-man
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100674160	PNMHLOUFUSRSFJ-FRJUPVQCSA-N	625.718	5.997	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	150343543	RYNHWWNZNIGDAQ-VMWAGBJDSA-N	887.469	18.321	30	50	KKEA	endogenous,in-man
N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](c1ccc(Br)cc1)S[C@H]2c1ccc(Br)cc1	150382462	FOEHBYHVSZHDSR-ZEQRLZLVSA-N	669.489	8.392	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150466107	LBDPJTIUJPUCTP-JNYBUSFRSA-N	666.752	6.722	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150567512	MVGFIPNJBNBHNC-PGOKDVFOSA-N	726.093	7.943	30	50	KKEA	
C=CCOC[C@@]1(C(=O)N2CCc3ccccc3[C@@H]2CNC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccccc3)ccc2Cl)CCCN(C(=O)OC(C)(C)C)C1	1776004883	POQHXZOWYHPIKS-QDXHGFHVSA-N	777.384	6.797	30	50	KKEA	
C=C(C(=O)N(C[C@H](CC1CC1)OC)[C@@H](C(=O)Nc1ccc2c(c1)CCC2)c1nc(Br)c(C)cc1F)C1CC1	2325839346	QPTXUJQWMYYJHP-RPLLCQBOSA-N	584.530	6.070	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(Br)c2)cc1	861456	RZSFUNNIDRURSS-FQRUVTKNSA-N	524.455	6.019	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(Br)c(O)c(OC)c1	1155699	ZKZHZOPWOFTJAX-SOKVYYICSA-N	582.491	6.019	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccccc2OC)cc1	1202376	KWLSNHUQYAMMOH-JHOBJCJYSA-N	509.602	5.809	30	50	KKEA	
CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(CN3CCCCC3)c2O)c(O)c(CN2CCCCC2)c1	60290870	NTAKWENDVXVFPJ-DNJOOXRZSA-N	574.854	7.203	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34	94313199	ZZLOWUUVDRBGKM-WBVITSLISA-O	851.139	13.023	30	50	KKEA	in-vitro
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1	97966870	ATFYGAYHRBZQQA-MUUNZHRXSA-N	543.620	5.402	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(Cl)cc1	98050355	XNRBAOVDCKYMTJ-STJXGFDXSA-N	709.353	11.496	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2cccc(F)c2)cc1	100674856	GSWPFYGUFUCTIN-DEOSSOPVSA-N	566.651	6.365	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100690743	VONVIVQCDRGQAX-DJUQAAIZSA-N	579.715	5.677	30	50	KKEA	
O=C(Nc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F	100697437	DXAPKYLFBXPQRX-UHFFFAOYSA-N	500.186	5.229	30	50	KKEA	
c1ccc(-c2cc(B3OB(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)OB(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)O3)cc(-c3ccccc3)c2)cc1	197901892	MWZSDMFLGCWWSC-UHFFFAOYSA-N	768.339	11.238	30	50	KKEA	in-vitro
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	1501016287	IYCYEZLMOLRFAN-QEPDVFMWSA-N	643.947	5.827	30	50	KKEA	
C=CCC[C@@H](C(=O)N[C@@H](CNC(=O)c1nn(-c2ccccc2)cc1OCC=C)c1ccccc1F)c1ccccc1	1875295219	UFKQOQOWVAGCSY-UHSQPCAPSA-N	552.650	5.914	30	50	KKEA	
CSCC/N=c1\scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1ccc(Cl)cc1Oc1cc(Cl)ccc1Cl	1875320193	KLECNOAWDHOFSF-YHIHZKOVSA-N	633.985	8.909	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2927732	FNKHDHDZRLJJRX-IQGLISFBSA-N	534.867	6.588	30	50	KKEA	
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC	8214714	CMSGWTNRGKRWGS-NQIIRXRSSA-N	600.478	8.198	30	50	KKEA	investigational
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857813	FPXVCADOXPZNIF-WUMKDDEVSA-N	523.651	5.251	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2cccc(Cl)c2)cc1	100675288	ARMMIXVDHHHZHX-DEOSSOPVSA-N	583.106	6.880	30	50	KKEA	
C=CCSc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2SCC=C)cc1	100690211	SWCIPOFGXGAOJX-UHFFFAOYSA-N	618.416	8.272	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150454014	HISKGDICXHCIRS-CYRRUZCLSA-N	697.838	8.512	30	50	KKEA	
CCCN1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	229895579	LDVRSCVKOXAOLH-FLASPHMUSA-N	554.750	8.910	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@H]2C)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254710067	FZFTUTOQKMIXAT-WYMXEUFJSA-N	735.827	5.429	30	50	KKEA	biogenic
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(-c2ccc(N/C=C3\C(=O)[C@@]4(C)CC[C@@H]3C4(C)C)cc2)cc1	828234761	UDJFYLFMHMWFSC-TWSCGTPESA-N	508.706	7.996	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888089046	FDOLKNXDQJCOFQ-IQNXPYKJSA-N	692.209	6.578	30	50	KKEA	
COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	1120705	UGNXIIACIUIKOC-LJAQVGFWSA-N	521.529	6.044	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	2923194	ODHUDXNJUNOTKF-UQBPGWFLSA-N	510.428	5.773	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	4068295	ZUBNLMZFJLOBGU-HRFSGMKKSA-N	542.097	6.102	30	50	KKEA	biogenic,in-vitro
CCCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C#N)c2)c(O)c1	98050362	CHOPPMMJIORSTQ-JGCGQSQUSA-N	633.233	9.513	30	50	KKEA	
CCCN(C[C@@H]1CO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100024342	HEAWIZXIWLKJKG-ZCFIWIBFSA-N	597.287	5.394	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	100726794	LFCDYLMWJPOEGD-QHCPKHFHSA-N	605.931	9.574	30	50	KKEA	
COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl	150362474	SDXZYZYKKTWHPP-FAJAYPPOSA-N	693.434	9.122	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	195950203	ONDPKGSAWAOCRS-KCJZCHLQSA-N	744.108	7.138	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC	248259105	LXAWUIOWWNQCQA-GURIURIZSA-N	855.383	17.093	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	1848443646	LAGUCTRANMGUQU-GMFMUYKRSA-N	500.720	7.792	30	50	KKEA	
CCN(CC)[C@@H](CNc1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1	1857801001	ZDYLPNJYHVQIBZ-PMERELPUSA-N	557.138	8.238	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCCC2	2088441	KIGFTAGJKTXBQX-AEFFLSMTSA-N	519.980	6.651	30	50	KKEA	
COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2863498	BOBMWIWKXWBDMO-NDEPHWFRSA-N	560.569	5.050	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	19762578	LQIXZGMQNMHKER-JHPRIADQSA-N	510.030	6.061	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1	59627007	OQDHZDWCCYGKEM-INIZCTEOSA-N	576.948	6.225	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	100574778	FEOZCRONQVYOJT-HVIPQOSHSA-N	572.101	6.860	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	100701594	PUFFZOISRJEBQH-QFIPXVFZSA-N	523.014	7.795	30	50	KKEA	
CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(NC(=O)C(C)(C)C)cc4)c3)c2)cc1	150356646	UNWPWDRKCSWISV-LPYMAVHISA-N	644.772	8.057	30	50	KKEA	
CC(C)(C)c1ccc(C(C#CC#CC(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1	150614557	PHMOECYLEPUSBP-UHFFFAOYSA-N	871.350	16.847	30	50	KKEA	
COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	245247131	QBWPQTOAJSBQSC-RJMGVLRKSA-N	566.617	5.053	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	253531242	RJECHNNFRHZQKU-WAYJQCQGSA-N	651.117	13.977	30	50	KKEA	in-man
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC=C4[C@H]3CC[C@]3(C)[C@@H]4CC[C@H]3[C@H](C)CCCC(C)C)C2)cc1	257350127	UYXCBXVQTSNFTP-BDFRPPRBSA-N	540.854	9.110	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N[C@@H]2CN(C(=O)[C@]3(CC=C)CCCN3C(=O)OC(C)(C)C)C[C@H]2OC)ccc1Cl	1776004145	HDWGGBJKGOXPQD-IDPLIMQSSA-N	721.704	5.676	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)sc2c1CCCCC2	1895951	KGYSSPWQIFGRPI-UHFFFAOYSA-N	568.749	7.047	30	50	KKEA	
CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191810	GZYLNUQQYSCKBY-JBEBIEQOSA-N	525.568	5.573	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2)cc1	2771868	AWDJKFZLZRQYAR-NGQVCNFZSA-N	509.602	5.679	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	6460374	DHZIDYRXXMNOBR-PZVJUEDKSA-N	552.324	5.382	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)ccc1OC(C)C	9280138	SRRBUSGIVCPCQF-XMMPIXPASA-N	521.411	5.718	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	12416290	ZPVRLWVXRFPENY-MRDQGFSESA-N	504.583	5.602	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@@H](c3ccco3)CC2=O)N1	20322589	GIZCCLNHARMUOO-AKJBCIBTSA-N	519.981	5.887	30	50	KKEA	
CCCCCCCCCC[C@@H](CCCCCCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@H](CCCCCCCC)CCCCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43	150372466	NWRUYRQLNMLUMB-NCRNUEESSA-N	985.084	16.386	30	50	KKEA	
CCCCCCCCCCCCCc1ncc(-c2c3nc(c(-c4cccnc4)c4ccc([nH]4)c(-c4cccnc4)c4nc(c(-c5cccnc5)c5ccc2[nH]5)C=C4)C=C3)cc1OC	150395749	FHALXXWEPYHHJS-UHFFFAOYSA-N	831.081	13.766	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](CCC1CCCCC1)(CCC1CCCCC1)CCC1CCCCC1	169818820	KLLNQHGZCWDQMD-UHFFFAOYSA-N	615.204	15.608	30	50	KKEA	
C=C[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H]1C[C@H](O)[C@@]2(OCOCC[Si](C)(C)C)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C	216536402	QQXYAWAVGJMFCG-FWMFTZIISA-N	967.323	9.461	30	50	KKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(-c4ccc(C(=O)O)cc4)o2)CC(=O)O3)C1=O	263586413	UDXAFPBXIIBTSO-PUDRWSQFSA-N	508.482	5.711	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2Cl)cc1OC	679156	SFIRFJDFDLLAFA-WHLCRQNOSA-N	522.041	6.205	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	708169	ZZISXLNUWTZCRV-PPHZAIPVSA-N	584.507	6.123	30	50	KKEA	
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)c(Br)c3n2)cc1	8430654	YXPMQSLOJDEPKW-OAHLLOKOSA-N	632.506	7.523	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1	9272248	HZDWISINCIUVRJ-MUUNZHRXSA-N	506.558	5.453	30	50	KKEA	
CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCC	64633974	LHCZDUCPSRJDJT-VSGBNLITSA-N	610.766	6.770	30	50	KKEA	in-vitro
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100073220	PHPWAQPZOOYSQS-MNNSJKJDSA-N	566.912	7.794	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	100559892	IUOPGSNWOXYEAG-OIXWISFJSA-N	540.056	6.069	30	50	KKEA	biogenic,in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100679905	XOUGQNJUQVUHPA-NDEPHWFRSA-N	636.767	7.024	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	150456355	HEGBMJYEKCELLC-RJIUIVJKSA-N	672.759	8.100	30	50	KKEA	
CCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC	150584599	JEDBJTFDFFZATP-UHFFFAOYSA-N	761.446	19.892	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1	218066097	BYSCBPAAVWUCCU-KAECXJSPSA-N	608.643	6.400	30	50	KKEA	biogenic
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(c3ccccc3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253387635	JLMWABVZCLAJAA-XWYHJVRPSA-N	854.994	5.838	30	50	KKEA	
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1	253487539	LNZWDWPFTHLSHQ-AWTZIMPLSA-N	604.828	8.286	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261519061	IVKFRZJXXGDYJH-GIFMMZCXSA-N	873.115	8.779	30	50	KKEA	
CCN(CC)C1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=O)C2=O)[C@@H]3C	1772491120	LJCBEXRXBZFZFS-CFFXQROXSA-N	806.950	6.098	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N[C@@H]2CN(C(=O)[C@@]3(CC=C)CCCN3C(=O)OC(C)(C)C)C[C@H]2OC)ccc1Cl	1776004143	HDWGGBJKGOXPQD-ASMXTFINSA-N	721.704	5.676	30	50	KKEA	
C=CCC[C@H](CC(C)C)C(=O)N1Cc2ccccc2[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)C1	1875294405	QZVACLZSOBTPEB-DICHSLLOSA-N	668.687	7.817	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)nc2scc(-c3ccccc3)c2c1=O	1896137	LOLPNUNJYAYZBI-QGZVFWFLSA-N	579.769	6.405	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(O)c2)cc1	2776335	AYYIKCXBGDTBGI-JHOBJCJYSA-N	525.601	5.385	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)[C@@H]1c1ccccc1	8445578	UZAYYQAXMWJCPB-OZBCBSOBSA-N	540.373	6.914	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)c(OCC)c2)cc1C	9373691	IJUWLSWJNUGJTR-MHZLTWQESA-N	524.658	5.198	30	50	KKEA	
N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=N\Nc2cccc3ccccc23)/C1=N/Nc1cccc2ccccc12	25584854	IPPHDEKJJJFSTE-IAFJJVFGSA-N	514.545	6.886	30	50	KKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN([C@@H]2N=CC(C)(C)S2)CC1	97950935	PYBQZUBYGWDFJU-LJAQVGFWSA-N	516.759	6.572	30	50	KKEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1	100482296	BWUJRNOUDIUTHF-LFIBNONCSA-N	507.546	5.680	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(N)cc2O)cc1	100815840	XASAHZUMAJZHIX-UHFFFAOYSA-N	504.737	7.635	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344115	MEXQRXXROOSHGK-GGYZBZRZSA-N	950.120	11.001	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	150359392	KFFURWDSOSXFNL-XKJQNMSGSA-N	947.609	20.330	30	50	KKEA	endogenous,in-man
CCCC(=O)C1=C(Nc2ccc(-c3ccc(NC4=C(C(=O)CCC)C(=O)[C@@H](C(=O)OC)C(C)(C)C4)cc3)cc2)CC(C)(C)[C@H](C(=O)OC)C1=O	150415245	ZGAUELUAJGRJHL-HEVIKAOCSA-N	684.830	7.000	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C	150424441	XHHIFHWTMOCGJJ-NNZNMFTDSA-N	706.286	8.257	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@@H]1C[C@H](OCOCC(Cl)(Cl)Cl)[C@H](OCOC)[C@H]2CC[C@@](O)([C@@H](O)C1)C2(C)C	150663702	LDRSVSRNMOYKPT-IMQXPVFGSA-N	896.342	8.604	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21	248262972	XIZUREWRCCOBEC-KWWFCQITSA-N	602.441	5.690	30	50	KKEA	
COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)N(C)CC3)OCO2	252441250	MCUPXNVFHLLYNR-IYVXIPMVSA-N	531.693	5.219	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	2084292129	QCXJKXTWDNMDRQ-OXRZEYORSA-N	710.176	5.012	30	50	KKEA	
Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	16319510	ZLGGEYABNKYIJL-UHFFFAOYSA-N	504.106	5.445	30	50	KKEA	
CN(c1ccccc1)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572917	MEQUVHSCYYWGJT-UHFFFAOYSA-N	518.258	5.384	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950755	ZIPKTQLZRBQNEO-JOCHJYFZSA-N	601.910	8.639	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	100871521	YOVGVDBIPUMHER-BWAHOGKJSA-N	540.154	7.763	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S	100872084	MFRVECOXGQXADK-DQSJHHFOSA-N	598.234	7.818	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCC	138477388	FCCZDEAAQZWMGI-RHJYVNCBSA-N	638.075	10.874	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(=S)N3CCS(=O)(=O)CC3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150354988	ZBEGZGQLSUITQX-WXSPLRIASA-N	924.048	5.522	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150483087	GCMDYJPZUKJBDF-VEZPTTSMSA-N	742.703	8.502	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(OCCN3CCOCC3)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)O2	245247180	QZZCZVJCDCJUIJ-JEZHSQSHSA-N	575.705	6.313	30	50	KKEA	
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccccc34)C5=O)cc2c1	263585983	OOFQMQUPOCAYQB-TZUJKKSJSA-N	518.525	5.498	30	50	KKEA	biogenic
Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O	1777699010	CKLCWLSEYDDTCN-UHFFFAOYSA-N	594.861	8.749	30	50	KKEA	
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(CC(C)C)cc4)nc4ccccc34)c2C#N)cc1	2108083	HQRXKYGAMRLQIK-HSZRJFAPSA-N	557.763	9.775	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(Br)cc1	8817463	FYPDESGCYYHYTM-SANMLTNESA-N	501.424	6.906	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	19798690	PVTKLYMWOWPFFV-KIKZRXFUSA-N	518.868	7.350	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC	38143157	GLZQVYDFXUECNY-XMMPIXPASA-O	509.689	5.439	30	50	KKEA	in-vitro
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	59270596	VLTXBOGHSBHSAC-UHFFFAOYSA-N	500.070	6.558	30	50	KKEA	investigational
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100681572	ZVCQVQGGOXAVNU-HSZRJFAPSA-N	566.607	5.432	30	50	KKEA	
CCCCCCCN1C(=S)/C(=c2\sc3nc([C@@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)c2ccccc21	101331376	GBCUEXFPDZQMPY-SGQFIMJCSA-N	547.577	6.245	30	50	KKEA	
CCCCCCCCCCCCCCCCSc1ccc(/N=C/c2ccc(N(CC)CC#N)cc2)cc1	102313409	JSRRQNDKLFQLBW-OZMGXUMRSA-N	519.843	10.361	30	50	KKEA	
CCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1	142206680	QUJIDNSQCMTYNG-UHFFFAOYSA-N	536.462	9.326	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150442657	JPZJVEQSSBQFFX-RCRUUEGKSA-N	636.970	7.354	30	50	KKEA	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150461229	DDNMCDZVBBTUFJ-NNZNMFTDSA-N	633.795	8.057	30	50	KKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(-c4ccc(C(C)=O)cc4)o2)CC(=O)O3)C1=O	263585733	LUFSBFJVTUFGRH-RJNBOEKGSA-N	506.510	6.215	30	50	KKEA	biogenic
N#Cc1ccc(Cc2cnc(NC(=O)N[C@@H](CN3CCOCC3)C34CC5CC(CC(C5)C3)C4)s2)c(C(F)(F)F)c1	1875352122	UQZYLXWIYHXBGY-QWRLVCTISA-N	573.685	5.663	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460998	GPYWOILXFVYHOE-JPZYQRIQSA-N	554.643	5.727	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cc(C)ccc2C)cc1	1461011	RANKIPPDYTVKSB-HEIROHQZSA-N	552.671	6.330	30	50	KKEA	
CCCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)cc1	2108118	ZAPQYKQVSCVQTF-UHFFFAOYSA-N	515.682	8.632	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2775447	DMNUYMYOIGUVBY-MZNJEOGPSA-N	504.841	6.962	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	4067769	RSUQDEWSBQLXBU-DEOSSOPVSA-N	542.426	5.273	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	100871340	XNLFCTQEERBAMD-XHPQRKPJSA-N	537.726	7.639	30	50	KKEA	
C#Cc1cccc(N2C(=O)c3ccc(Oc4ccc(Oc5ccc6c(c5)C(=O)N(c5cccc(C#C)c5)C6=O)cc4)cc3C2=O)c1	101136257	CCECNNHAZLZLEB-UHFFFAOYSA-N	600.586	6.835	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1	150440078	UYEXYXJSTSWRPN-KFLIVHAJSA-N	711.793	7.345	30	50	KKEA	
O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc1)C2=O)c1ccccc1	150472245	OCHRJJHVPRUZAC-ZEYDGLEASA-N	631.648	5.494	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1	163520386	PHXJFMYKLBONBN-QWXNGLIISA-N	670.750	8.802	30	50	KKEA	in-vivo
N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCCC(=O)O[C@@H]1CCCC[C@@H]1[S@@](=O)Cc1ccccc1	169618333	LWFZMPQZNNSCAO-KLRIGICCSA-N	586.804	7.634	30	50	KKEA	
CCCCCOc1ccc([C@@H]2CC(/C=C\c3cccc(OCCCCC)c3)=CC(OB(F)F)=C2C(C)=O)cc1	169805579	OZYUJKVCKMQHIO-URNNLJEASA-N	536.468	8.735	30	50	KKEA	
CCCCCCC/C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	199852363	GKVFGASRDPSFII-XVVYKRNXSA-N	749.020	10.447	30	50	KKEA	
CC1=CC(=O)O[C@H](/C=C(\C)CCC[C@H]2CC[C@](CCC/C(C)=C/[C@@H]3CC(C)=CC(=O)O3)(C3=CC(=O)C(C)(C)O3)C3=C2OC(C)(C)C3=O)C1	208937906	ZFQFRRMVMSIOAK-DZSKZOOYSA-N	660.848	8.033	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	261492440	XQEGNJRCYISSOX-VKTUQBQISA-N	528.774	6.721	30	50	KKEA	biogenic
C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(OC)c(OC)c4)coc3c21	263584787	ARKJFANJPSRHKI-LJQANCHMSA-N	514.530	5.579	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@@H](C)c2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442949	PNNYGGJYQCSUGQ-PMVPIRQJSA-N	681.138	5.564	30	50	KKEA	
C=CCCC1(C(=O)N[C@H]2CCCN(C(=O)[C@H](CC=C)CC(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1	1875293971	JDBZOCNTJWLJEI-RPWUZVMVSA-N	503.728	5.316	30	50	KKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2544098	NXMNRUWYVWVGCM-UVHMKAGCSA-N	506.386	6.071	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)n2)cc1	8435166	IMKBZSNSUYDZAO-QNVXDBMFSA-N	613.509	7.585	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	97950904	YIFNREWHZZCZGX-QFIPXVFZSA-N	523.014	7.877	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150467504	JKMPBZDLKOXVGM-CJJGVWJISA-N	668.580	7.100	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)OCC	150472567	AZXSNBDMSYYFJF-YBZKQSBQSA-N	661.861	8.094	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	253499695	MISRCEKKHJVMIX-VFWAFESASA-N	574.718	5.504	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	1501017146	QFPQHJPAWCNJAS-XBXNUDSQSA-O	965.368	13.496	30	50	KKEA	
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018181	GQEQPMYLTJEVQU-WRSMJITMSA-N	707.994	5.992	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	1772491622	NPJVQQMSVNRXBF-JUZYODNISA-N	561.723	5.065	30	50	KKEA	
CCCCCCCCCOc1c(OC)cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cc1OC	1848444084	JDPFRYZLRSFNCS-JOCHJYFZSA-N	545.684	6.678	30	50	KKEA	
CCc1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C#N)N2CCCC2)cc1	1857799947	PQFPREFNQGHTKG-GDLZYMKVSA-N	527.068	7.257	30	50	KKEA	
CCCCCCCCCCCCCCCCC/C(=N\OCC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	2049513527	FISCKKNDWJISAP-XKRNLVQQSA-N	507.756	7.614	30	50	KKEA	
Cc1cc(-c2nn(-c3ccccc3)cc2CN=C(Nc2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)ccc1F	2050025117	UKVJNGWVSTTWAE-UHFFFAOYSA-N	637.759	9.975	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	681750	LPRZLVPWXHUBQR-XGCWNURASA-N	535.438	6.542	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	1202535	LIHYXEHTTMJYSB-YUDQIZAISA-N	544.047	6.202	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	1213284	UTCUJNYURCINBS-CUBQBAPOSA-N	501.623	5.592	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3	1896079	SRDDZUSPHWNEJB-UHFFFAOYSA-N	581.741	5.777	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4048090	FDIIONJIMGJBCA-HLADLETHSA-N	516.682	6.102	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1C	8922212	RFQWTTGKSATXRV-HSZRJFAPSA-N	515.448	5.076	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(C(=O)OC)cc1	53359639	IBKWWBSFNCQSPU-GPNASLBKSA-N	540.635	7.093	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCC23CC=CCC2(COS(=O)(=O)c2ccc(C)cc2)CC=CC3)cc1	101042838	WQJKLNMGDZGGLP-UHFFFAOYSA-N	502.654	5.087	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150426637	MWQIIKDOJYSFOA-HYVCFMKYSA-N	649.750	6.720	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150461038	DYYSCCKMEOSIMP-NBXYUPGTSA-N	649.794	7.722	30	50	KKEA	
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@@H]3CO)O2)c(O)nc1=O	239412515	SUUFOBBYDROJCB-CRISMIIBSA-N	989.652	6.732	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1	253533631	OMHBBCVPUBKOQK-AVXWCSMMSA-N	603.760	5.024	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253614177	FBSVHROTXUJUHS-YHPQEADPSA-N	512.775	7.749	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	254734794	KTFDPWUAYAXAMM-FNOKVQKWSA-N	588.745	5.592	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(Oc2ncccn2)c1	888089764	GGEAXUUBIYQION-NKXGVUCQSA-N	595.004	5.021	30	50	KKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1CN1CCOCC1	672656	QWWQKCDFBMNZOK-UHFFFAOYSA-N	554.731	6.418	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2OC)cc1OC	1123295	BWUAZFHBAMPFTM-UVDDSOTQSA-N	538.644	6.021	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C	97969443	KMHRSFJYRZWPMB-GDLZYMKVSA-N	542.632	5.097	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	97976993	RBLPNDYOHGPUAL-LJQANCHMSA-N	524.282	8.504	30	50	KKEA	
C/C(=N\Nc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3)c1ccc(Br)cc1	100542853	HRDNUVCBTCPLGU-RWPZCVJISA-N	523.456	5.897	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100575814	FGNCROYSVPVVHT-WINIVTDRSA-N	544.906	7.884	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	100650561	SUVHLSGGZRPDHU-HHHXNRCGSA-N	558.476	6.879	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100677689	UAFZEYCMIXSGRI-QHCPKHFHSA-N	552.624	6.038	30	50	KKEA	
Clc1cccc(/C=N/c2ccc(C3(c4ccc(/N=C/c5cccc(Cl)c5Cl)cc4)c4ccccc4-c4ccccc43)cc2)c1Cl	150344006	BJTVATKDOGUEEM-ATDUFPSUSA-N	662.447	12.165	30	50	KKEA	
COc1ccc(C(O[C@H]2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO[P@@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344930	MCGMOFNKNWYGSX-WPUQEFIQSA-N	849.922	8.351	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1	150435773	LWLVQFIHHWNNKH-CFQDGGCTSA-N	707.830	7.514	30	50	KKEA	
C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21	226074623	KISYEEDMAYYTIK-QFIPXVFZSA-N	536.760	7.952	30	50	KKEA	
COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)ccc2OC)cc1	253413826	VUAXCCYKYKEFEF-HGNFKBFPSA-N	548.591	6.383	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596501	YJKBNTFMLATQHR-NTLSRVKLSA-N	652.096	5.045	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc([C@H]5CCCO5)[nH]c4c3)C[C@H]1C)C2=O	888088728	OJLKJYVLORBCQI-PFTQGLRFSA-N	523.973	5.004	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	1848443649	LAGUCTRANMGUQU-ZZRZVMIBSA-N	500.720	7.792	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100669803	DGPJKCJCQMCTMP-XHCCPWGMSA-N	536.981	7.359	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422209	ZFEYBRVWBRBPHQ-VEZPTTSMSA-N	684.195	7.460	30	50	KKEA	
C/N=C1/C(c2ccc(Cl)c(Cl)c2)=C(O)c2ccccc2[C@H](O[C@@H]2c3ccccc3C(O)=C(c3ccc(Cl)c(Cl)c3)/C(=N\C)N2C)N1C	150431107	YURDEIHQQKBOOP-PQLPRCMYSA-N	708.473	9.814	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150469954	KQNDPJWQAGXGHK-MIOXIQPJSA-N	694.231	7.459	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc(OC)c1OC	150578243	FESXASOIJGTKCB-NDEPHWFRSA-N	657.745	7.240	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(I)=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254699138	JNDYGAVZZNFTTH-ZNGGFBTNSA-N	861.723	6.191	30	50	KKEA	biogenic
C=C(C)COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(=O)OC)cc2)C4=O)ccc1OC	409415328	AXUAZOWRQXCACG-YICJJFKUSA-N	526.541	5.494	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017311	MVGFIPNJBNBHNC-FHYVTTIRSA-N	726.093	7.943	30	50	KKEA	
C=CCOC[C@@]1(C(=O)NC[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)C2CCCCC2)CCN(C(=O)OC(C)(C)C)C1	1875294805	NLRNVMJPNFHXTF-FOEBFOTMSA-N	761.357	6.485	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1Br	2757365	OOIYOTHDXROHHZ-WTYVLRPYSA-N	584.938	7.349	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cc(C)sc1C	8415682	FLTDAPJTDHUDJF-NQHRYMMQSA-N	523.651	5.087	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1	9598274	FFSXREKSPBGFPX-PRAQEBQASA-N	528.605	5.614	30	50	KKEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2cccc(Cl)c2)C2=C1C(=O)CC(C)(C)C2	33353703	CQENTNJXTSZYFA-AREMUKBSSA-N	529.946	5.618	30	50	KKEA	
CCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCC	59595952	WOMBBIBNYSUCCH-UHFFFAOYSA-N	574.912	12.863	30	50	KKEA	
C[C@H](O[C@H]1OCCN(Cc2[nH]nnc2CN(C)C)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	79843715	USRYEHHMJIRICK-KVFOXVCZSA-N	575.529	5.720	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	97970919	WBRYZUKEBRXREE-LJAQVGFWSA-N	595.523	6.181	30	50	KKEA	
O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1	100302057	NPEVWRUTPSBGLH-CMNXJCJSSA-N	614.315	6.957	30	50	KKEA	
CCCCCCCCN(CCCCCCCC)C(=O)COCCOCC(=O)N(CCCCCCCC)CCCCCCCC	150206035	POWSNDFKAKPLBR-UHFFFAOYSA-N	625.036	10.119	30	50	KKEA	
C=C([C@H](CO)C[C@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831773	RTZZLFCCMUSLCI-XSSMPTDMSA-N	549.457	5.861	30	50	KKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3ccccc3)N3CCN(c4ccccc4F)CC3)s2)cc1	2050025029	ONUYLGZGBKOELO-BBTNWVSFSA-N	536.651	7.656	30	50	KKEA	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cocn2)C(=O)c2ccc3nc(C)ccc3c2)cc1OCCCC#N	2325838962	DVKSZQGQAUNSMM-HKBQPEDESA-N	581.673	5.665	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2775328	LZZPYYAOPMYTBQ-WXTAPIANSA-N	542.028	5.004	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	8443008	DBSDPBAJBIBERJ-UHFFFAOYSA-N	604.368	8.735	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2	8444127	JEEHTRCHNXMPPE-KLFBTDGFSA-N	576.696	8.480	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8450778	CQARRPBVHYMDMO-QTYPKTMWSA-N	572.658	6.040	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C	16731778	AITQULZEYKHYQA-AREMUKBSSA-N	507.558	5.939	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	35913047	JQWOXANMODTRAS-CLHVYKLBSA-N	520.557	5.126	30	50	KKEA	
C=CCn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1F	59626517	NLNMVXFPRHSFBA-UHFFFAOYSA-N	541.899	6.183	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC	85588270	TZCPCKNHXULUIY-RGULYWFUSA-N	792.089	11.510	30	50	KKEA	endogenous,in-man
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	100669435	QBXNTMHWNBSNLU-SONOPUAISA-N	530.571	5.982	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1	100693423	MDTZOECWIUFTTP-RUZDIDTESA-N	589.497	9.188	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	100871653	MBHMKRITKQYVBT-IADYIPOJSA-N	596.262	9.323	30	50	KKEA	
Cc1cc(-c2ccc(/N=C/c3ccc(Br)c([N+](=O)[O-])c3)c(C)c2)ccc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1	150352359	AABODHZDNVVQJK-IHXWQEJPSA-N	636.300	8.813	30	50	KKEA	
COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccccc1C#N	150365819	QFXYUGCEDFDOMS-YIDORKBYSA-N	752.590	6.291	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150463521	KLHFHAIGLXADFB-VXJPNWOUSA-N	645.778	7.344	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253533215	CYWWELYHCZFKIG-YPWQEMQESA-N	534.697	5.339	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@]12OC(C)=O	254287954	PHEDXBVPIONUQT-FWMHHAKCSA-N	616.836	5.753	30	50	KKEA	biogenic
Fc1ccc(-c2nc(-c3ccccc3)c(NC(=NCc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c3ccccc3)s2)cc1	2050025002	MOSWMGISDOFFBW-UHFFFAOYSA-N	640.187	10.181	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	633325	UUQDUTKUWVNSJG-XMMPIXPASA-N	513.575	5.820	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)nc2sc3c(c2c1=O)CCCC3	719356	MKFOPMCSCMWEGM-UHFFFAOYSA-N	519.692	5.914	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1	1111163	QXNFUQRIHFCZPE-ADXZGYQBSA-N	530.646	5.774	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(=O)C[C@H]2c1ccccc1Cl	1444423	YVVINSGNVKCPBS-SFHVURJKSA-N	510.084	6.648	30	50	KKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4cccc(OCC(C)C)c4)nc4ccccc34)c2C#N)cc1	2108304	HNVQLEBTZWFSNR-QHCPKHFHSA-N	573.762	9.611	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191757	FJSHLESKBCATAY-FATZIPQQSA-N	527.996	5.698	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccc(Br)cc34)c2C#N)C1	2759043	KJZRTUIIHNLOPP-OAHLLOKOSA-N	502.437	6.975	30	50	KKEA	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1	2982501	QREBMGSFZYRIAI-UHFFFAOYSA-N	511.603	5.409	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	4067544	GQAOCDIPWHYEFI-OOWIMERYSA-N	523.629	5.938	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1	16713800	FUIZQMMOFKCRBN-HSZRJFAPSA-N	505.442	5.477	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	32838271	BIABMEZBCHDPBV-MPQUPPDSSA-N	722.982	9.891	30	50	KKEA	endogenous,in-man
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Cl)c(Cl)c2)cc1	59706463	LJLUPPHKPCITIX-CHJDUVSTSA-N	578.492	6.986	30	50	KKEA	
COc1ccc(/C=C/C(=O)c2sc(-c3nc(C)c(C(=O)/C=C/c4ccc(OC)c(OC)c4)s3)nc2C)cc1OC	102299890	VJRXNWCPACAFGQ-MKICQXMISA-N	576.696	6.710	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150339443	HKWJHKSHEWVOSS-OMDJCSNQSA-N	971.002	7.958	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C[N+](C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC	150344849	NRZHPOWMSSPCPW-VQJSHJPSSA-N	697.163	12.033	30	50	KKEA	
O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)/C=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1	150396697	PFKRGFYMBHZTHC-YORKYGNMSA-N	674.848	10.694	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCc1ccccc1	238900015	HQINUQOZNLTDKL-FLVRFYSZSA-N	555.627	5.355	30	50	KKEA	
N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]21	247708499	HEUYJHKURFMFMC-AALWMKDKSA-N	506.364	5.378	30	50	KKEA	
CCCCCCCCCCCCNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@H]1CO	257357687	PKBAHLATVMBYGR-XYEMOUPBSA-N	569.783	6.671	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)C2=O	824567242	PFVPBPSDVNPFMV-JULMHGQHSA-N	637.432	5.105	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	1501017108	ANVUOOKUJFVAPJ-KKWOEEAUSA-O	946.307	10.062	30	50	KKEA	
N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCCC2	649339	MQYVGDPQCSRTPF-UHFFFAOYSA-N	514.474	5.023	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	797886	YAUICSYDROBYOS-OAQYLSRUSA-N	521.323	5.359	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	1123169	AIWBEWWMLSPFKF-CYBMUJFWSA-N	508.406	5.132	30	50	KKEA	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC	2916890	HCVCEBCHDSVEJE-NTUHNPAUSA-N	589.238	5.003	30	50	KKEA	
O=C(/C=C(\Nc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1)c1ccccc1)c1ccccc1	4006054	OVMZYLUTJBRGSS-SWKFRHMKSA-N	504.611	6.977	30	50	KKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1)c1ccccc1N2	8450853	TYEXOVCCGDDLER-SLGOVJDISA-N	550.014	7.463	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCCC)c(OC)c1	9246273	VSDAHFVVICLRCL-PZGXJGMVSA-N	519.638	5.807	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	59626439	CEKMQVFCXGHDIJ-OLRZCDJHSA-N	531.565	5.696	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C2=C(CC(C)(C)CC2=O)N1	97950547	WXHFJOARSDJHPP-MUUNZHRXSA-N	535.562	7.313	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100558538	LURAVMQWYGXCNR-HVIPQOSHSA-N	537.656	6.241	30	50	KKEA	
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	100655043	YAMTWWUZRPSEMV-UHFFFAOYSA-N	594.871	5.593	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100719129	HXSZXIPKCOEJFC-VWLOTQADSA-N	559.047	8.640	30	50	KKEA	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(/C=N/N(c3ccccc3)c3ccccc3)cc2)cc1	150444043	DKBBOVHILZGXDZ-GUWRFFEXSA-N	660.774	9.188	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1	245228818	GBJXNJYFFXVPQP-SKYMCVQSSA-N	658.578	7.742	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[S@](=O)O[C@@H]5CC[C@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@@]6(C)[C@H]7CC[C@H]6[C@H](C)CCC(C)C)C5)CC[C@]4(C)[C@@H]3CC[C@@]12C	257347464	INMUGDSKVYVUPY-OUDNMHLZSA-N	805.351	15.028	30	50	KKEA	
COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc(OC)c1OC	263586528	VHCPBCQLAPOQGY-NLIBPXKJSA-N	525.513	5.023	30	50	KKEA	biogenic
COc1cc(OC)c([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nn3C(C)C)cc1OC	824567487	UWQLVRCDLIYZLB-QIDSIIOFSA-N	640.089	5.301	30	50	KKEA	biogenic
CCCCCCCCCOc1c(OC)cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cc1OC	1848444085	JDPFRYZLRSFNCS-QFIPXVFZSA-N	545.684	6.678	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC	666988	VWJNVABPOKXZTD-HPORLSDASA-N	505.611	5.416	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3Cl)s1)C(=O)C[C@H]2c1cccs1	1421897	BOOPHPZJMPSMOB-HNNXBMFYSA-N	516.113	6.709	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4067507	QFFUMWYJDFGFQK-CMJOXMDJSA-N	546.845	5.741	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	14880485	IJFVSSZAOYLHEE-PMERELPUSA-O	622.845	8.123	30	50	KKEA	in-vivo
CNc1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)nc(ON=C2CCCCC2)n1	15636084	ZEGDWTASCOFZIP-UHFFFAOYSA-N	512.455	6.238	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@H](C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC	72399760	RYOFERRMXDATKG-AOMFJDGTSA-N	635.139	13.169	30	50	KKEA	in-vitro
C[C@H]1CC(=O)C=C2CC[C@H]3[C@H](CC[C@@]4(C)/C(=N/N=C5\CC[C@H]6[C@@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@H]7CC[C@]56C)CC[C@H]34)[C@]21C	118915878	SUDAZYBPONYEQT-VFRHYPCESA-N	596.900	9.339	30	50	KKEA	
CCCCCCCOC(=O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)OCCCCCCC)C2=O)SC1=S	150509592	OVWFELCHQDFBRS-BYYHNAKLSA-N	687.028	8.067	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CN(C)C)OC(=O)CCCCCCCCCCCCCCCCC	166974028	RVBUSVJSKGVQQS-KDXMTYKHSA-N	652.102	12.526	30	50	KKEA	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](NC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)ccc1Cl)C1CCCCC1	1875294156	BSZCGOMUOMJFKZ-KYJUHHDHSA-N	707.721	6.639	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	1082031	KYNXMUCTYHCXFX-PGXOYOEPSA-N	510.030	6.148	30	50	KKEA	biogenic,in-vitro
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(Br)c1	1148976	GLYFMFTXGWLWKG-IVZQSRNASA-N	502.430	5.444	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	1463459	JXOZWJOKZSUEJT-XMMPIXPASA-N	558.587	6.343	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/N=C/c1cc(Br)cc(Br)c1O	1605953	KGBGZCIYGGUQKO-OGBZJDJUSA-N	555.846	5.601	30	50	KKEA	
COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191855	ZTSPAGWGZUEXNR-FATZIPQQSA-N	527.996	5.698	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(O)c2)cc1	2776332	AYYIKCXBGDTBGI-WVXBCFDCSA-N	525.601	5.385	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC	8413151	AQLIVDQFSQKABK-QFIPXVFZSA-N	526.431	5.104	30	50	KKEA	
C=CCn1c(CC(=O)Nc2cccc(SC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C	9262529	PONKSDVUPROHHX-UHFFFAOYSA-N	502.065	5.060	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2F)cc1OC	9598303	FAKOAUJQYDRUKZ-IIMAJNMQSA-N	526.608	6.152	30	50	KKEA	
CCCCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1	95619723	ZSSVCEUEVMALRD-UHFFFAOYSA-N	509.694	8.551	30	50	KKEA	endogenous,in-man
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	98050396	GHQKALYPFGWGPK-CJAUYULYSA-N	536.669	7.057	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	150567310	VJLLLMIZEJJZTE-JYOXAPSSSA-N	700.055	7.387	30	50	KKEA	
CC(=O)C1=C(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)S[C@@H]2C[C@H](C(C)(C)C)CC[C@@H]12	229896776	WBJBIUBQWVNGAH-CPFOYLMMSA-N	644.577	7.127	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1N=Nc1ccc(O)cc1Cl	254904501	OCZQGYGKQXWLRB-QNGWXLTQSA-N	768.377	10.275	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016284	ISKUBHYPLQMTBH-QYEHFYNESA-N	943.099	8.954	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](NC(=O)C2(CC=C)CCCC2)c2ccc3ccccc3c2)c1	1875294565	IZQBUXFBOCPLIM-UUWRZZSWSA-N	656.248	7.598	30	50	KKEA	
Cc1cc(-c2nn(-c3ccccc3)cc2CN=C(Nc2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)ccc1F	2050024873	FNYBRMNTYHIKPK-UHFFFAOYSA-N	619.769	9.836	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OCc1ccccc1	781359	WERTVQKMNOZOJA-SLGOVJDISA-N	539.628	5.817	30	50	KKEA	
N#C[C@H](c1cccc2ccccc12)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	4546778	HDORPSOLFSLMLB-LOYHVIPDSA-N	504.427	8.419	30	50	KKEA	
O[C@H](C#CC#C[C@H](O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	4552076	NRPMJYIZFDHEAB-ZRKBJOGQSA-N	594.754	7.784	30	50	KKEA	
C=CCN1C(=O)[C@@H](Cc2ccc(C)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	26920643	YMZKYKYDGNRSLC-HWRYFGFYSA-N	508.441	6.080	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557767	DFVVEUITJOKMGC-NFQMXDRXSA-N	554.912	7.340	30	50	KKEA	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1c(Br)cc(Br)cc1Br	150476335	SNIILRHXCPWYGW-RPPGKUMJSA-N	628.184	6.882	30	50	KKEA	
CCCCCCCCCCCCOc1cc2c(=O)c3nsnc3c(=O)c2c2c1ccc1c(OCCCCCCCCCCCC)cc3c(=O)c4nsnc4c(=O)c3c12	150662172	HIOJOQJRPKHTBA-UHFFFAOYSA-N	823.094	11.225	30	50	KKEA	
C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226073832	FISZGMLXLXEGJB-GHRAFVERSA-N	530.716	7.987	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=N)N(C)C)nc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	228898721	UKEYKMGYMLPSKR-GJMROXBJSA-N	857.925	6.950	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	253498961	BFHMKTVRGVIFNE-VHSMPLSJSA-N	701.986	6.572	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	261523950	UBXIJOJXUFYNRG-NAGKXJBWSA-N	953.094	8.896	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	263618901	WBOQXYUYHINMOC-XBTRXMSOSA-N	709.241	15.762	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2ccc(F)cc2F)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1Br	2325834510	MHJAOYMXJBYXCN-SANMLTNESA-N	611.483	6.835	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	2105912	GLRGSIKCQPPOFR-SANMLTNESA-N	528.020	6.234	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(O)c(OC)c2)cc1	2757865	YWVFSGMVALMWGX-SLGOVJDISA-N	555.627	5.393	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc(Br)ccc1O	2852687	YKKQMHPHYIXQDY-UHFFFAOYSA-N	547.784	6.002	30	50	KKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	2858807	KQDBWPHLXBCSEK-UHFFFAOYSA-N	537.430	5.938	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4067539	VVRPZBXUEUIJSX-SYBRLPANSA-N	551.683	6.632	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	5927747	IZAZXLGIHCTYAB-DEOSSOPVSA-N	562.688	6.416	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1	8415997	WVVSWHRKCNRXOK-NIJXNBFTSA-N	524.013	5.063	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411736	DTXWFMNSSCGRDQ-LGGPFLRQSA-N	529.681	6.734	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnc3ccccc3n2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	18128335	GTKUNYWYUIXHJZ-DFXYEROKSA-N	501.590	5.334	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3I)c(OCC)c2)SC1=S	100561356	QHDNVOVGWVRQPN-UYRXBGFRSA-N	551.427	5.296	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl	104145595	RCOPXECDKHWPMT-OAQYLSRUSA-N	539.888	7.429	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCCCC)c(OCC)c2)nc1C	150454314	JRFQFQHCIMIROV-ONQGDUAMSA-N	634.707	5.769	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257361202	MGHUUVMVADBVMO-LEDBEODYSA-N	763.072	11.543	30	50	KKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccc(OC)cc34)C5=O)c(O)nc2c1	263586580	VXLHQCWXPOGDNK-PYGJLAGHSA-N	548.551	5.507	30	50	KKEA	biogenic
CSc1ccc([C@@H](CNC(=NCCSc2ccc(Cl)cc2)N2CCO[C@@H](c3noc(-c4ccccc4)n3)C2)N2CCc3sccc3C2)cc1	2325835201	GZHKBGZVIDBOJG-CZNDPXEESA-N	731.413	8.084	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2779919	WTGKVODIAWBCMT-KPURRNSFSA-N	514.021	6.324	30	50	KKEA	
CCN1C(=O)/C(=C/C=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(/C=C/c2ccccc2)cc1	2895922	BEHHTHNEXWGMBT-KOQPPOJRSA-N	539.726	7.806	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	8780639	FFADTWNXPGLRJO-KDYSTLNUSA-N	507.652	5.449	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	9554016	MTNBBLALQPBGQW-DWACAAAGSA-N	507.074	6.499	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cc(OC)c(OC)cc2OC)CC1	12209661	ZAIRIRYJSKZAQO-UHFFFAOYSA-N	529.106	5.815	30	50	KKEA	
NC1=C(C(=O)Nc2nccs2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1cccc(C(F)(F)F)c1	12376120	FJYOUVUWUCIBDC-FQEVSTJZSA-N	510.541	5.582	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1	16729529	XAUZKLVQMAKBSD-QFIPXVFZSA-N	520.607	5.508	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1	59630692	JKRUNIRGKKONNB-GFCCVEGCSA-N	570.847	5.380	30	50	KKEA	
COc1cc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc(Br)c1OC	59829398	UOTJNRILTFQTNU-DHZHZOJOSA-N	524.798	6.524	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	100553122	PGYQQEYWYHVHOW-QAZDYGKNSA-N	584.507	6.265	30	50	KKEA	biogenic,in-vitro
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150343504	MTWYSKGJIDFSRC-IUDJABLBSA-N	831.361	16.761	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC	150350458	HUZVOFBJZJVUBY-UHFFFAOYSA-N	789.524	20.218	30	50	KKEA	
Cc1c(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)cc(Br)c4O)cc3s2)c(=O)n(-c2ccccc2)n1C	150358085	HDMDOHVMZRLQGK-VVEOGCPPSA-N	687.439	6.806	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)Oc2ccccc2Cl)cc2c1-c1c(cc(S(=O)(=O)Oc3ccccc3Cl)cc1[N+](=O)[O-])C2=NO	150463873	BUTYHQRRBBNPFK-UHFFFAOYSA-N	666.429	5.552	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150467449	ALDPAEAXLISTFZ-DFXXOVSGSA-N	643.743	6.191	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc2s/c(=N/NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n(C)c2c1	150577531	IOJYGPWCOQKISL-ULIFNZDWSA-N	715.042	6.539	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	253499956	RYYYEQDZTJMHCQ-JUYYLGCHSA-N	500.808	9.884	30	50	KKEA	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C3CC[C@@H]4[C@H](CC[C@@]5(C)[C@@H]4CC[C@]5(C)O)[C@@]3(C)CC2)CCO1	253533380	JFBCPEYXJIIHIY-WNSMPJNWSA-N	558.760	5.238	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	253609158	CKSSCTIRJIGIPC-JNVAEWRZSA-N	870.051	6.644	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCSCc2[nH]cnc2C)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443050	TXVVMBZYEIRMDK-FJRRKFEMSA-N	730.236	5.373	30	50	KKEA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2CN=C(Nc2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)cc1	2050024871	FIQDSHQIYOMDLS-UHFFFAOYSA-N	649.795	9.927	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1	9046748	XLRHLBKFZWSVQR-SANMLTNESA-N	505.014	5.367	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16730003	WSQLRMAFJFJYNY-MUUNZHRXSA-N	517.622	6.806	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	59066603	ZFUXWVVVWGWGPQ-QLLOZFISSA-N	684.144	10.849	30	50	KKEA	biogenic,in-vitro
CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Cl)c1O	59596116	OMEPAFNYWRWEQK-OGHKIJNOSA-N	556.030	5.667	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1	100670076	SUXCFFVYQFMDCP-LJAQVGFWSA-N	602.529	6.674	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCCCCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	100700468	SDJUSCAJWGPJBG-UHFFFAOYSA-N	590.963	9.918	30	50	KKEA	
Ic1ccc(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)[nH]c2-c2ccc(I)cc2)cc1	150415099	FUBBNEIOSFYEOA-UHFFFAOYSA-N	648.285	8.020	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150478127	RKCLOGHTGKCVHK-DFXXOVSGSA-N	680.204	7.069	30	50	KKEA	
CCCCCCCCCCCCCC(=O)Oc1c(Cc2ccccc2)cc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	150627274	YYRQICLYZADLPO-UHFFFAOYSA-N	672.060	10.460	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@H]1CO	245255942	MUWZMPRFSQZJBA-IUAQSZDVSA-N	569.743	6.169	30	50	KKEA	
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)c(=O)n21	245326405	JVCGCSLTFVGVDW-XIFFEERXSA-N	664.581	6.199	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)OC[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	252694460	KWQNFBDQIWUYNL-JVUKZJNMSA-N	500.808	9.884	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254479000	IFQBFJWROPMMBL-OWWOWITMSA-N	905.010	6.892	30	50	KKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]12C	257349591	PDQICVUSZAAKRF-MIQQWHCJSA-N	522.770	7.435	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)CNC(=O)CCCCCCCCCCCCCCC	504467248	RMAWKILAWRQSBQ-XBSMHFKOSA-N	507.888	10.202	30	50	KKEA	
C[C@H]1Cc2cc(-c3ccc(CNC(=O)Nc4ccc([C@H](C#N)c5ccccc5)c(Cl)c4)cc3)ccc2O1	2325879147	KCEHXUFLNDDLLC-WTYVLRPYSA-N	508.021	7.308	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nc2scc(-c3ccccc3)c2c1=O	1746542	UCLIJSVQSYXLLP-UHFFFAOYSA-N	525.699	7.002	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccccc1OC)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191787	OYCIWYKVZVMBSR-BSEYFRJRSA-N	523.577	5.053	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2F)cc1	2727269	WEYCMTSIYXMUJN-RCRUUEGKSA-N	527.592	5.818	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2772120	JGEPFAQMWNWLRQ-UPCLLVRISA-N	532.420	5.259	30	50	KKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	25783636	YBTWNDVZXOFUBT-JOCHJYFZSA-N	523.014	6.101	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2	27550813	ORIJFVGZWBZVCO-OAQYLSRUSA-N	520.642	7.040	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	33354873	OFPSPPPCWWWDFA-JOCHJYFZSA-N	540.797	5.980	30	50	KKEA	
O=C(C(c1ccccc1)c1ccccc1)N(O)[C@H]1CCCC[C@@H]1N(O)C(=O)C(c1ccccc1)c1ccccc1	72099480	FSKBHXVAXWHEQT-KYJUHHDHSA-N	534.656	6.397	30	50	KKEA	
CCCCCCCCCCCCN1CCN(C(=O)CCc2ccc(N(CC(=O)O)CC(=O)O)c(OCCOc3cc(-c4c[nH]c5cc(C(=O)O)ccc45)ccc3N(CC(=O)O)CC(=O)O)c2)CC1	150351170	ZKKIBMRUCRCPOL-UHFFFAOYSA-N	944.092	6.940	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F	150351861	LLXAYXNOQHEGOJ-BQTHQZBGSA-N	653.080	8.236	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150460282	JIBTYEHTTBGWEJ-DNNDWWBDSA-N	646.762	6.568	30	50	KKEA	
C=C([C@H]1C[C@@H](C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C	169832370	CKVJWQIDKSKNOE-HLNWGINJSA-N	545.425	6.433	30	50	KKEA	
N#Cc1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)sc2c1CCCC2	229968588	ZEKGEUXQBBSNIS-DNVJHFABSA-N	534.981	5.111	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253499612	LILFVFNXCKTUBS-BWWBUEQCSA-N	506.840	10.258	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	254734792	KTFDPWUAYAXAMM-DGISQALXSA-N	588.745	5.592	30	50	KKEA	biogenic
CCCNC(=O)[C@H](c1ccc(C#N)nc1)N(C(=O)CCc1cnoc1)c1ccc(OCc2cccc(C)c2)cc1C	2325850642	DDMGVLBNQVSJMF-HKBQPEDESA-N	551.647	5.370	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	4067817	RKNJSWMVVBCSJN-CJAUYULYSA-N	556.453	5.105	30	50	KKEA	biogenic,in-vitro
Cc1cc(Nc2c(I)cc([N+](=O)[O-])cc2I)n2c(nc3ccccc32)c1C#N	5313843	ORSVGVOLVPYYSG-UHFFFAOYSA-N	595.138	5.529	30	50	KKEA	
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N/N=C1/C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)C[C@H]1C	97978595	POPWFGNRCCUJGU-QQZDHCPGSA-N	633.018	9.863	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(C)c2ccccc2n1-c1ccccc1	102313248	YSTUFMBSCCHSJX-KARKAFJISA-N	537.814	8.155	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150435410	KMDPUFFMEZVRFZ-ZQFJXRGVSA-N	646.765	7.841	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	198358838	HOOLPMPNZPBWNI-WSPRLCGESA-N	941.370	14.626	30	50	KKEA	
FC(F)(F)C(F)(F)OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242687955	VAXWUAHPDZRLAP-LKELSTGYSA-N	979.009	11.089	30	50	KKEA	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl	245226904	ROMCGFKMJYZVMT-IKRAPHRESA-N	541.829	5.077	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	253609619	RNZDACWUXZHQMI-ZFILTELPSA-N	540.854	9.110	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1	263586046	PEXWYUVQCVRWNA-GDLZYMKVSA-N	607.744	6.355	30	50	KKEA	biogenic
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	2955400	MAYIAXLCPIYMKQ-WJOKGBTCSA-N	539.628	5.864	30	50	KKEA	
CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2)cc1	59844805	WKMLAVZSZNFSEK-GJBXTBEHSA-N	537.660	6.298	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C	100677184	LOODHLIENQRIPE-QHCPKHFHSA-N	566.607	5.432	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	209549019	FSTOZAMDIJDRCH-RISKEULASA-N	857.399	17.317	30	50	KKEA	endogenous,in-man
CS(=O)(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1	215979959	CILSTBQZISAPNO-VTLLABPBSA-N	806.937	7.165	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCCc1ccc2c(c1)CCO2	888089230	PNYRLXFNIDTOJZ-NNUSUCFYSA-N	663.119	5.995	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	1501017166	BYPSANXFBMSGGS-YJEYBUDWSA-N	934.228	8.709	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2csc(C)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443425	QZVPEWJSOGTFGZ-MSDNPBHISA-N	687.167	5.373	30	50	KKEA	
N#Cc1c(Br)cccc1OCC(=O)N[C@H](c1ccc2c(c1)OCCO2)c1ccccc1Cl	1875343611	OSWVRBFCIGVGSY-XMMPIXPASA-N	513.775	5.030	30	50	KKEA	
CCOc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(CC)cc4)c3C#N)c3cc(Br)ccc3n2)cc1	2108308	OODNNPBRGOQMQK-UHFFFAOYSA-N	596.550	8.786	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1	2925369	PDGUIJNDEXYMIW-SKCUWOTOSA-N	535.662	5.278	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCC	85895022	YWZGQPJRQXHVQX-GGMPIESISA-N	553.913	8.534	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	100726803	HJGPVEKGBCCASP-QHCPKHFHSA-N	615.937	9.029	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463641	JURGPKJLMVEWAT-NSOCNUKWSA-N	634.179	7.222	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Nc2ccc(/N=C/c3ccccc3O)cc2)cc1Nc1ccccc1	150489293	GVJKVMJDFXTWKV-ODQASSKESA-N	656.536	8.102	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150645108	JVFYCQMVHMBBCS-DTDQMKFYSA-N	697.611	5.597	30	50	KKEA	
CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C\[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O	169731004	KFUFLYSBMNNJTF-HHZDOKBSSA-N	815.998	5.049	30	50	KKEA	
CC[C@]1(C)O[C@H]2C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@@]6(C)O[C@@](C)(CC)O[C@H]6CCC(C)(C)O)CC[C@@]5(O)C4=CC(=O)[C@@H]3C[C@H]2O1	253504830	FESPYCKPOIXEIG-VAXLCLILSA-N	588.826	6.231	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671824	PGLAVFHFQCBDAZ-IHENZYEZSA-N	980.552	7.019	30	50	KKEA	biogenic
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(NC(=O)[C@@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)CC2)c1	1776003916	CXVDYLGRRRWXRV-YTTGMZPUSA-N	725.230	6.322	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525082	FAIXXHWUFODNRO-JJKXFNOISA-N	526.915	10.915	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	8860520	QQQQNYAHSSIZBU-HIQXTUQZSA-O	793.144	12.714	30	50	KKEA	endogenous,in-man
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccc(F)c2)cc1OC	9598259	XZKJPCMGDFFRMT-YKGWIAGDSA-N	526.608	6.152	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	100558074	OBICSDQEKAZEQJ-NRUKRWIHSA-N	569.654	5.783	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150453994	HISKGDICXHCIRS-UWUYKNAISA-N	697.838	8.512	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150480384	WYANABXJEOPBAU-MIOXIQPJSA-N	677.776	6.945	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCCc1ccc2c(c1)CCO2	888089231	PNYRLXFNIDTOJZ-UVCOJHEQSA-N	663.119	5.995	30	50	KKEA	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC[C@H](CCCC)NC(=O)C2(CC=C)CCCC2)ccc1Cl	1875294011	KOXSIPGRUVWSBG-VWLOTQADSA-N	604.188	6.402	30	50	KKEA	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)Cc2ccccc21	1875295139	RQTAKFYPBAKITE-FIRIVFDPSA-N	711.256	6.533	30	50	KKEA	
CCOc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN4C[C@@H]5C[C@H]4CN5c4cncc(O)c4)c3C#N)C(C)(C)C2)cc1	1875351268	PPQJXYXECYTCNA-JBXJEGJESA-N	581.742	5.799	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	1123168	AIWBEWWMLSPFKF-ZDUSSCGKSA-N	508.406	5.132	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Br	2775554	FXZNIJIPEAPBSX-DFBJGRDBSA-N	510.428	5.390	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9600692	DUWXINULTZKLJP-DWACAAAGSA-N	505.680	6.133	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559845	GVQKZXPLGSCPKI-DFXYEROKSA-N	608.518	7.082	30	50	KKEA	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150445488	OTHZNQOVQVMABW-UZGIXAGNSA-N	635.767	7.332	30	50	KKEA	
CCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC	155474734	IDBJTPGHAMAEMV-OIVUAWODSA-O	915.311	13.598	30	50	KKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[C@@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12	217459162	PFHSYTOKTREZFF-DNENDTCVSA-N	561.694	6.353	30	50	KKEA	biogenic
C[C@@H]1CC(C)(C)N(C)c2ccc([C@@H]3C4=C(C[C@@H](c5ccc(F)cc5)CC4=O)Nc4nc5ccccc5n43)cc21	226074109	WDLBUGQLPJCGDD-XLUDOVTJSA-N	520.652	7.313	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C1=O)cn2C	263585188	GBCRMNUJRPJQAB-NUVFXGIKSA-N	561.546	6.202	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)NCc2cccc3[nH]ccc23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595856	HAAREGSXUYOKQT-SMPAZAHYSA-N	661.107	5.778	30	50	KKEA	biogenic
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	666911	OSUWSLKXPZXDPE-XHCCPWGMSA-N	522.041	6.292	30	50	KKEA	biogenic,in-vitro
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@@H]2c2cccnc2)cc(OC)c1OC	718117	PCEKRTASLDKZSE-IANOAQMISA-N	575.665	6.630	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2063196	QYDFNLXLLUEMLC-XYFQYJLHSA-N	553.655	5.825	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	2858753	VJENFOURUFQDKT-QGZVFWFLSA-N	525.487	5.085	30	50	KKEA	
C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4sc5c(c4C#N)CCCCC5)n(-c4ccccc4)c(=O)c23)C1	3267694	ZAJUOORJSVZYHE-QGZVFWFLSA-N	560.770	6.505	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CSc3nnc(N)s3)c(C)s2)C2=C(CCCC2=O)N1	12372417	AUIIZLJHYBBTRF-QFIPXVFZSA-N	523.709	5.389	30	50	KKEA	
C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1csc(-c2ccccc2Cl)n1	20352463	AVMGISFRBAUTMC-UHFFFAOYSA-N	503.480	7.074	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2sccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	25783569	KIXFEUJQJSGEGS-AFMDSPMNSA-N	522.592	7.076	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1	150440068	IXWKXDUJSMOLAL-DNPZSINUSA-N	709.821	7.897	30	50	KKEA	
CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253529398	ZKFLIWXGUCCLTR-UEIHUPJXSA-N	693.842	7.149	30	50	KKEA	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CC[C@H](NC(=O)[C@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)C2)ccc1Cl	1875294324	DYKKBMOVWYRPOB-OGVWKLGRSA-N	691.678	5.909	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	1461029	VVUSIEWIPOJDNR-UKJJDJLKSA-N	536.672	6.575	30	50	KKEA	
N#Cc1c(NC(=S)N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2	2687911	SAMARFHZEGYCIT-GNISGLHKSA-N	513.903	5.311	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC	2771776	SHNSKOAMUYIQTO-CCLHPLFOSA-N	507.652	5.362	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	2775485	DHHHGQHADGRZHU-FQEVSTJZSA-N	524.477	5.064	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@H]2c2ccc(F)cc2)nc1C	5919038	NZALVCDJDBPPDU-HSZRJFAPSA-N	550.608	5.814	30	50	KKEA	
C=CCn1c(CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)nnc1SC/C=C/c1ccccc1	9041389	VYZOZGMKMRERDP-DHZHZOJOSA-N	507.710	5.739	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16729918	PTZZGIKQEHVYOC-NDEPHWFRSA-N	533.621	6.425	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19798579	FBXRCVPFHWSREI-MYUZEXMDSA-N	505.998	5.916	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C	97968475	SYLMTKYCZYZGCU-RUZDIDTESA-N	543.502	5.857	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97969428	WDJBJSBOOZICDU-HKBQPEDESA-N	570.686	5.273	30	50	KKEA	
C=CCN1C(=O)/C(=C2\SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c2cc(Br)ccc21	100836480	TWXGOZBLTPWWMQ-DQRAZIAOSA-N	565.555	6.149	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccccc1Cl)N1CCOCC1	102313479	IBXVOJXKYXQZNN-OHYPFYFLSA-N	528.203	6.735	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	1857801108	TWJCNVOIEMSYGV-BQUYWHIHSA-N	572.878	8.431	30	50	KKEA	
COc1cccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3cc(Cl)ccc3N2C(=O)C(F)(F)F)c1	718255	OEDBYRNSMVLIRR-DWXRJYCRSA-N	526.942	6.812	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1003446	WKKKBWRMORZDQH-VKGTZQKMSA-N	501.970	6.559	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063225	JIJGVAKBMFLSFY-IADCTJSHSA-N	514.021	6.324	30	50	KKEA	
COc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1COCC(F)(F)C(F)F	2747937	BQNXJFQSTKHZES-KRWDZBQOSA-N	537.457	5.903	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2757308	OUQHGTNMXBTKOA-AVRWGWEMSA-N	500.035	6.137	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1	2757706	OGEMPVYFCGCLAI-VWLOTQADSA-N	505.954	5.037	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	4531516	DPRXSYGUKXKSER-RSORRPJOSA-N	598.526	7.724	30	50	KKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C	5369099	VDYCLYGKCGVBHN-DRCQUEPLSA-N	528.774	7.331	30	50	KKEA	biogenic,in-vitro
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nnc(-c2ccccc2)s1	8426579	VVQLRPXJSJUOME-UHFFFAOYSA-N	503.556	5.950	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	85617775	HLSZVIULNVUBQI-YWPUXERESA-N	877.235	13.582	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	85810776	SMUUMIRCIBXLGI-LHEWISCISA-N	667.069	12.528	30	50	KKEA	endogenous,in-man
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2	150340152	TZUJORCXGLGWDV-YVQGPBKXSA-N	754.614	5.349	30	50	KKEA	in-vitro
O=C(/C=C/c1ccc(NC(=O)c2cc(NC(=O)C(c3ccccc3)c3ccccc3)cc(NC(=O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1	150342390	MBRSOBQUDHHCPM-CCFHIKDMSA-N	745.879	10.376	30	50	KKEA	biogenic,in-vitro
FC(F)(F)C(F)(F)OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344171	VAXWUAHPDZRLAP-ZNIBRBMXSA-N	979.009	11.089	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)nnc1-c1ccc(Br)cc1	150425130	RPZVIRAOCXAKLZ-UHFFFAOYSA-N	628.927	7.344	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br	150429220	IVOAZOYQLSVSBL-WSEBHVOGSA-N	662.334	5.598	30	50	KKEA	
CCCCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCCCC)cc3)cc2)cc1	255003901	FSYMJESEMBZVIC-UHFFFAOYSA-N	512.738	9.886	30	50	KKEA	
CC[C@@H]1CCC[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358306	SRJQTHAZUNRMPR-YCTHDNCDSA-N	731.968	5.487	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCCCCCCC)CCCCCCCCC(=O)O	575598579	WYKCNLTXWMQKGB-RRLUBFECSA-N	564.936	11.892	30	50	KKEA	in-vitro
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525155	ZMWGTNHAGAIBGN-BNBDNZHFSA-N	520.798	10.209	30	50	KKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)n2)cc1	1857800997	YTRRWAVIRGLPBH-UHFFFAOYSA-N	666.497	6.358	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)N2C[C@@H](NC(=O)C3(CC=C)CCCC3)CC3(CCC3)C2)ccc1Cl	1875294433	RSFJOVVXKUJCIQ-SANMLTNESA-N	678.217	7.378	30	50	KKEA	
Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/N2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)cc1	2325809618	PNSYCORYSRRINW-JEPNHJGPSA-N	603.656	6.095	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	648555	ZSZGBSXJXRNOMH-HHHXNRCGSA-N	505.611	5.450	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	9861210	JCHDBYSMBHPKEN-QHCPKHFHSA-N	509.448	5.153	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100551072	RMQWLSHWSJRQQQ-NYFMKLKXSA-N	567.682	6.468	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1F	100674958	NCHIRTZQVFQWBK-GDLZYMKVSA-N	571.605	5.287	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150418219	OLFGLYICHWZGNE-UUALVTFQSA-N	666.177	6.679	30	50	KKEA	
CC(=O)c1sc(-c2nc(C)c(C(=O)/C=C/c3ccc(/C=C/C(=O)c4sc(-c5nc(C)c(C(C)=O)s5)nc4C)cc3)s2)nc1C	150434505	IEEVPIWIFVPYRU-PHEQNACWSA-N	658.852	8.278	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1I	150434918	DZJRCDBNFADCSM-YVBHXKDBSA-N	788.445	6.110	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150435643	IZMFDJIOYIIQEF-XRDGOKTRSA-N	653.156	7.877	30	50	KKEA	
C(C#CC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1)#CC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1	150614563	XTWYXWIKPNUKLV-UHFFFAOYSA-N	686.898	12.396	30	50	KKEA	
CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](CO)O1	253487740	PFEQIEUTCKQPGL-AWNLNDCGSA-N	616.836	5.266	30	50	KKEA	biogenic
COc1cc(Br)cc(/C=N/C[C@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1O	253498217	TVDJZFBATLLPAM-VGWZWKELSA-N	518.536	6.746	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1	253500026	UERBGZSPLHPNNH-FEPGNMSWSA-N	521.654	5.225	30	50	KKEA	biogenic
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccc(OC)cc34)C5=O)cc2c1	263586681	WXOQCMVGFNDJMF-BOGNPUBTSA-N	548.551	5.507	30	50	KKEA	biogenic
COc1ccc2c(c1)[C@@H](CCNC(=O)C[C@H](C1=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N2	824751047	NBOQESPYXLVXRR-QGLYYOLISA-N	721.159	5.231	30	50	KKEA	biogenic
C=CCC[C@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)[C@H](c2cnn(C)c2)C1	1875293958	IXJKLSHMQYCMPS-YHHKDRGWSA-N	652.261	5.808	30	50	KKEA	
Cc1cccc(CCCN2C(=O)[C@H](CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)S/C2=N/c2cccc(O)c2)n1	1875351067	JOFGYXFPJGLYHZ-WTODKSLBSA-N	577.921	6.649	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccc(OC)c(OC)c2)cc1	1303165	LYYYXIWLMVGEQO-GDJIYFAZSA-N	552.549	6.175	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(F)cc4)c3C#N)c3ccccc3n2)c1	2108315	FHJXCPQFSPAYEN-UHFFFAOYSA-N	507.590	7.601	30	50	KKEA	
O=C(C/C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	5811516	UTPIQOXIMVEOGG-KGGMANCPSA-N	579.613	6.553	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(F)cc2)cc1	33354700	CJVQAHSAWKYOOD-JPQMRUPTSA-N	553.033	7.702	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	40165426	GCGTXOVNNFGTPQ-JHOUSYSJSA-N	539.930	9.787	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC	60292391	PRXDWEITEYTFKO-NKFKGCMQSA-N	577.035	13.999	30	50	KKEA	
CC(=O)O[C@H](C[C@H](C)C1=C2C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@]2(C)CC1)[C@H]1OC1(C)C	85568140	NLOAQXKIIGTTRE-INEWHNEASA-N	514.747	6.411	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1	100842396	JABYSVDUPQHPCN-XSZPGNIMSA-N	551.451	5.531	30	50	KKEA	
Cc1cc(C)c(C#Cc2c3c(F)c(F)c(F)c(F)c3c(C#Cc3c(C)cc(C)cc3C)c3c(F)c(F)c(F)c(F)c23)c(C)c1	101683366	YYIVDNHHWCQYCH-UHFFFAOYSA-N	606.556	9.756	30	50	KKEA	
CCCCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1	118917373	UNNDCGCBIWSYSW-DPFHCPBOSA-N	647.041	12.773	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CCCCCC	159885744	JWIOKCJPLNKYBQ-UPIAJAFBSA-N	734.993	9.747	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@H](c3cccs3)C[C@@H]4C(F)(F)F)c2C#N)C1	169619811	IZLLPMLNHRTFFU-HNJNHCNJSA-N	612.541	7.704	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	220111865	HQJCYQICYGFKPZ-UHFFFAOYSA-N	615.849	6.328	30	50	KKEA	
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018183	KDXDYUWVHUNMOG-MTADNARYSA-N	545.853	8.168	30	50	KKEA	
C=CCN(CCC(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2OC)ccc1Cl)c1ccc(C(C)C)cc1)C(=O)OC(C)(C)C	1875294746	VOPMXULZJSNKFX-XIFFEERXSA-N	753.362	7.254	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	707867	SCAWVRBZXJCQEC-LYZGTLIUSA-N	538.040	5.977	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	707870	SCAWVRBZXJCQEC-KMRXNPHXSA-N	538.040	5.977	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2sc3c(c2c1=O)CCCC3	1896069	XRHZDSVCTFJJGP-CQSZACIVSA-N	510.710	5.312	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	2925152	UMHJYYJRRFWNON-HFJWLAOPSA-N	570.480	5.877	30	50	KKEA	
CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c(OCc2ccc(Cl)cc2Cl)c1	8872977	TUWTVUPBKVWBQN-ZSNJKBEMSA-N	637.591	7.923	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OCC)c2)cc1C	9086119	MIXHLUPJBLGYDZ-MHZLTWQESA-N	516.594	5.452	30	50	KKEA	
COc1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c(OC)c1	16662213	CKGFDAIYACRQEQ-QRQIAZFYSA-N	503.400	6.061	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccsc2)cc1OC	18081088	NAILFDFOMGCLEV-RBTNQOKQSA-N	514.647	6.074	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCC	42875464	ICWGMOFDULMCFL-QKSCFGQVSA-N	551.941	9.953	30	50	KKEA	in-vitro
O=C(c1cccc(C#Cc2cccc(Oc3ccccc3)c2)c1)c1cccc(C#Cc2cccc(Oc3ccccc3)c2)c1	97976894	QPVWDHUXFPRDJN-UHFFFAOYSA-N	566.656	9.302	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	100674838	CYUSCEGYAVXRII-XMMPIXPASA-N	617.551	7.533	30	50	KKEA	
CCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118917986	AHRVDUVZERLVKK-JKFYETBQSA-N	556.916	11.588	30	50	KKEA	biogenic
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150426670	YOZWDEBXMQWRAT-TXTDGAROSA-N	651.722	6.168	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1	150435808	CZRCHTXRGJGTMN-TXTDGAROSA-N	642.686	5.613	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	150447011	NKFKFDCYWHCXMT-VWLOTQADSA-N	638.123	6.618	30	50	KKEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cccc(N5C(=O)[C@@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)c4)c(F)c3F)c(F)c2F)c1	239425802	VGWCBSMAYYBEGP-WGPINCKBSA-N	804.646	8.674	30	50	KKEA	
COc1ccc(Br)cc1/C=C1/C[C@@H](C)C/C(=C\c2cc(Br)ccc2OC)C1=O	252516738	WGGLZKRIXPJDJG-RQDKYUEZSA-N	506.234	6.695	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525087	NCLKUEFDBFUEAL-XHCRWNFKSA-N	541.216	10.554	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525114	IHAKLGIJTRDLFE-JJKXFNOISA-N	510.847	10.198	30	50	KKEA	
Cc1cc(Cl)ccc1Oc1ccc(F)cc1/C=N/n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N/c1cccc(Cl)c1C	1875320739	WQINNECIQJOQJN-OIZKUBTOSA-N	633.532	8.517	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	1182244	BSKBNXHQNOUPBV-QUGAMOGWSA-N	505.412	6.533	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)OC2=C(C(=O)C[C@@H](c4ccc(OC)cc4)C2)C3c2ccc(OC)c(OC)c2)cc1	1904990	ZZCRFSRWDJCLQI-DNQXCXABSA-N	566.650	6.636	30	50	KKEA	biogenic
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)C2=C(CC(C)(C)CC2=O)N1	2192995	XJOHLEBQIZJWPC-MUUNZHRXSA-N	502.010	6.947	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2758107	QKLNHFBYNOCREW-NEEKEDPPSA-N	507.630	6.579	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9554158	KGYNGDXWAJYGKD-WBBHLRKXSA-N	515.569	6.805	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Cl)c2)sc2c1CCCC2	12416433	BTNYRNIEBUQBIE-JOCHJYFZSA-N	511.043	5.674	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	19827858	NKLLWVLUYTVMGI-SANMLTNESA-N	505.611	5.102	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S	100837900	BWNCAAJAPWTJJO-IADYIPOJSA-N	561.817	8.526	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccc(C)cc1	101011718	IDZFEAUUWSDKBL-UHFFFAOYSA-N	532.618	8.751	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCCCCCCCCCCCCCCCCC)ccc1-2	150400147	YNAHLCKDPBZQHN-UHFFFAOYSA-N	843.338	13.978	30	50	KKEA	biogenic
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150441389	MBTWBXNHEUVLFF-IIMAJNMQSA-N	652.969	7.191	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150457520	NRFLOGLIMJYIIX-VXJPNWOUSA-N	645.778	7.488	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	1501018201	ZLJJDBSDZSZVTF-AJCAWAAMSA-N	987.451	11.348	30	50	KKEA	
C1=Cc2nc1c(-c1ccc(B3OCCCO3)cc1)c1ccc([nH]1)c(-c1ccc(B3OCCCO3)cc1)c1nc(c(-c3ccc(B4OCCCO4)cc3)c3ccc([nH]3)c2-c2ccc(B3OCCCO3)cc2)C=C1	1857795621	WOFTZQNOAAONLG-UHFFFAOYSA-N	950.284	7.852	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Br)OCO3)cc1	630893	NUVKTOXRCOATKA-CHAGWJKLSA-N	519.395	6.166	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	633318	UUQDUTKUWVNSJG-DEOSSOPVSA-N	513.575	5.820	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc3c(c2)OCO3)cc1	861037	XONPCGYGGUGLMB-PIIWDFAUSA-N	501.579	5.271	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccc2c(c1)OCO2	1429761	ILSOCMKOAUVDKB-LJQANCHMSA-N	502.636	6.171	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2cccc(Br)c2)o1	2769567	UPBMLFYUOLYEQL-OAQYLSRUSA-N	516.388	5.112	30	50	KKEA	
N#Cc1c(NC(=O)c2cccc(COc3ccccc3Br)c2)sc2c1CCCCCCCCCC2	8454961	RSJZHHNKUGPVNX-UHFFFAOYSA-N	551.550	8.433	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	12416280	YVQKVLFLQHQBKL-XGCWNURASA-N	518.610	5.905	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731647	CEENBFPMSDEMHQ-SSEXGKCCSA-N	526.677	6.057	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	150400497	NYGXGFMABGNCBA-ADXZGYQBSA-N	646.600	6.141	30	50	KKEA	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150461219	DDNMCDZVBBTUFJ-NBXYUPGTSA-N	633.795	8.057	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150463191	IJVXLJJBEOTLQE-QBCYBHDASA-N	645.778	7.344	30	50	KKEA	
Fc1c(F)c(F)c([Sn](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	169811507	KSBKVGFAMLUKFL-UHFFFAOYSA-N	786.935	5.846	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C1=O)cn2C	263586637	WIDDWYPTEMWYEL-NUDQUTMZSA-N	518.525	5.498	30	50	KKEA	biogenic
CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	1501017452	ZCUCZYYSYGKQQV-PZYFEVQHSA-N	648.114	12.460	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2CC=C3CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]2C)C3(C)C)COC(C)(C)O1	1501071672	BXHIVACEXVISNH-ZNIJIIDYSA-N	542.713	5.865	30	50	KKEA	
C=CCOC[C@@]1(C(=O)NC2(CNC(=O)c3cccc(S(=O)(=O)N(CC=C)c4cccc(C(F)(F)F)c4)c3)CC2)CCCN(C(=O)OC(C)(C)C)C1	1875294797	XMYJZAYSDRZAIW-UUWRZZSWSA-N	734.838	5.685	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	667031	SWKHBNIKHUSKEA-WVXBCFDCSA-N	558.074	6.505	30	50	KKEA	
CN(C)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	718108	UGZFCRYLVXODPS-UKPGIYTDSA-N	544.051	6.171	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	1082034	IPVJOMVZTVREBL-SLGOVJDISA-N	558.074	6.505	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1460984	XHXOHOMMJSDUDH-GOXGLGGOSA-N	536.672	6.575	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2185671	LWQKHZXICMJDJJ-WGDIFIGCSA-N	509.986	5.392	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067751	BEVGCUSZNHEMSK-KMRXNPHXSA-N	508.058	6.690	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc3ccccc3n2)cc1	8427526	RJBNLKOTFOUXMI-HOYUZMNJSA-N	524.664	8.634	30	50	KKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]3c2ccc(C)o2)ccc1OC(C)C	16426466	IWBKTFLUPHSHET-ZQLNOWDWSA-N	535.637	5.468	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@@H](c3ccco3)CC2=O)N1	20322595	GIZCCLNHARMUOO-DXPJPUQTSA-N	519.981	5.887	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	59706358	UWMCGBAKKJNBSY-WBBHLRKXSA-N	553.655	5.860	30	50	KKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	97950722	LKZFPNGWSQUFIK-HNNXBMFYSA-N	550.721	5.751	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	97950910	CTDKSULELLTLEK-QHCPKHFHSA-N	537.041	8.185	30	50	KKEA	
CCCCCCCCCCCCCCCCNC(=O)c1cc(OCCC(=S)CC(=O)O)c2ccccc2c1O	98050360	DPLSPYKZEVEWNW-UHFFFAOYSA-N	557.797	8.370	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100557275	HIZAMXNIMXASKP-QDPGVEIFSA-N	528.446	6.554	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	100558830	DNIRRBBWXQNACS-LYZGTLIUSA-N	556.124	6.405	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OCCCC)cc2)cc1	100677275	YYHOOJPYSFQXOZ-VWLOTQADSA-N	578.687	6.379	30	50	KKEA	
O=Cc1ccc(/C=C2/CC/C(=C\c3ccc(Cc4ccc(/C=C5\CC/C(=C\c6ccc(C=O)[nH]6)C5=O)[nH]4)[nH]3)C2=O)[nH]1	102266275	DMVIJBJLEMHSOL-SNVJVBOJSA-N	544.611	5.875	30	50	KKEA	
CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21	150351490	MGPYJVWEJNTXLC-UHFFFAOYSA-N	843.955	9.740	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc(Br)c1O	150460504	XUHBUAZGIZRTQC-XYGUOAIHSA-N	627.900	6.376	30	50	KKEA	
C/C(=N\N)c1ccc(N2CCN(c3ccc(C4=NN=C(C5=NN=C(c6ccc(N7CCN(c8ccc(/C(C)=N/N)cc8)CC7)cc6)C5)C4)cc3)CC2)cc1	150577640	VVJGRSKKBPRFDJ-PGZMIIDGSA-N	718.914	5.503	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl	239338886	LJKFYGXKWRCRGW-WOOLHHSCSA-O	509.457	5.903	30	50	KKEA	
CC[C@]1(C)O[C@H]2C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@@]6(C)O[C@](C)(CC)O[C@@H]6CCC(C)(C)O)CC[C@@]5(O)C4=CC(=O)[C@@H]3C[C@H]2O1	253504824	FESPYCKPOIXEIG-AHACBALESA-N	588.826	6.231	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2ccc(F)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254550925	WMKLFPXUNOJLQJ-ZZELICMQSA-N	804.865	5.209	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@@H]12	257349566	OYTZGYVNBLRRFU-KJNMMOHPSA-N	512.822	9.927	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O	720154	DJXXFQVNMAHYHH-HSZRJFAPSA-N	508.368	5.645	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757744	TVGZQZUTEBAWHO-FOPBOCKXSA-N	547.695	7.503	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(-c3ccccc3)cc2)cc1OC	4081903	BIWHAUPKAKGOMQ-HPMVVLTCSA-N	502.614	7.350	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1	9046749	XLRHLBKFZWSVQR-AREMUKBSSA-N	505.014	5.367	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	16729866	KJYYSLAXXOKQOM-HSZRJFAPSA-N	505.640	6.106	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857830	CSRXMRIKQNNVHE-NLSFWIRASA-N	511.615	5.381	30	50	KKEA	
CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3)cc2)cc1	95731759	PLVPREXUKUFADG-UHFFFAOYSA-O	805.011	8.950	30	50	KKEA	in-vitro
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC	97944280	XRHTZVUDPQWCBD-MLWYYCKJSA-N	532.938	12.605	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1	97967112	CYOZLAVJWUDNRQ-HKBQPEDESA-N	556.703	6.742	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1nc(N(C)CCCCCCCCCCCCCCCCCC)nc(N2CCOCC2)n1	150424576	LBIDHRSXGHWMEX-UHFFFAOYSA-N	729.240	13.104	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150471540	VLPMQSJEXNBJOA-JHRPXHEESA-N	723.873	8.349	30	50	KKEA	
N=C1O[C@H](c2ccc([C@H]3OC(=N)C(=N\Nc4ccccc4)/C3=N/Nc3ccccc3)cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1	198047980	HCBZHEUGOSKSSC-YIXDGWGTSA-N	660.742	7.656	30	50	KKEA	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCN(C(=O)C3(CC=C)CCCCC3)[C@@H]2C)c1	1875294118	AQMXRKCPMWOVOZ-RNWIMVQKSA-N	614.208	5.976	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	708172	XZBTYVFFSUNBPD-RCDICMHDSA-N	532.818	5.351	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	1202531	LIHYXEHTTMJYSB-DJUQAAIZSA-N	544.047	6.202	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	2704640	NXKXSNLJXLOJPB-ONUIUJJFSA-N	544.101	7.159	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	2757797	NQHXBWQCXKCLJS-IBVKSMDESA-N	540.454	5.399	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4067752	BEVGCUSZNHEMSK-RBTNQOKQSA-N	508.058	6.690	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	29747943	IFVRPRCKRJDAKN-PRAQEBQASA-N	599.640	5.635	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	59696276	NUWXYZYFUCDFPK-WWZNSYORSA-N	552.067	6.367	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S	100838527	BANOYRULRGLPMJ-OFWBYEQRSA-N	602.225	8.943	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H]1CCC[C@@H]1Cc1ccco1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@H]1CCC[C@H]1Cc1ccco1)C(=O)C(O)=C2C(C)C	150345491	DDRBNBPZMCJPOK-NFLIAOJJSA-N	813.004	10.267	30	50	KKEA	biogenic
COc1ccc([C@@H]2C[C@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)[C@H](c3ccc(OC)cc3)[C@@]2(C#N)c2ccc(Cl)c(Cl)c2)cc1	150663450	WSUAIUQXPRMHDI-XNEJNIDWSA-N	662.613	9.130	30	50	KKEA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=O)C=C2S(=O)(=O)O)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1	162537151	RXAOLKMWSLUXOR-UHFFFAOYSA-N	764.900	5.946	30	50	KKEA	in-vitro
CC1(C)[C@H]2CC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1C2	242648573	RBAYDHVUJAZKBG-XHNCKOQMSA-N	656.314	9.729	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3cc(C)nc5ccccc35)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253387742	HTABAKXDSDOMBN-GPAWMRHSSA-N	921.057	5.637	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NC[C@H](c3ccc(F)cc3)N(C)C)CC2)ccc1[N+](=O)[O-]	1875320297	OICYUVMRJCGTQU-GDLZYMKVSA-N	631.580	6.053	30	50	KKEA	
CC[C@H]1CN(C(=NCCc2ccc(F)cc2)NCc2cc(Br)cc(Br)c2)CC[C@H]1c1ccccc1	2325836862	XORYVWZWXCZVFA-NEKDWFFYSA-N	601.402	7.555	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	801120	DYNPIJUEKBZQGX-SMSORMJASA-N	552.583	5.471	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	970720	VWJNVABPOKXZTD-CJBMVKJXSA-N	505.611	5.416	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3	1895380	VEUISOTVBZASJG-QGZVFWFLSA-N	503.693	6.151	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2758188	RVNURXVXVQTPBP-CRICUBBOSA-N	500.422	6.317	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C)cc2)c(C)c1	5357201	BTNBEKOMQNTTSR-HSZRJFAPSA-N	532.618	5.593	30	50	KKEA	
CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	12402701	FUITXBRHYPMTKH-MHZLTWQESA-N	510.487	5.098	30	50	KKEA	
CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N2C)cc1	15722896	RBHMQAUDERMXII-GZFRWTSMSA-N	504.568	5.413	30	50	KKEA	
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1OC	59630848	YNNKOAGXFQESNI-UHFFFAOYSA-N	534.585	5.722	30	50	KKEA	
CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	95626160	PPQNZVDOBYGOLY-BFGJSWSOSA-N	639.106	13.811	30	50	KKEA	in-man
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Br)cc2)nc1C	100681468	KEFDCBSJFMVLBF-FQEVSTJZSA-N	571.424	5.787	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	150342641	WNIFXKPDILJURQ-JKPOUOEOSA-N	723.180	13.133	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC	150350056	BEUGLNAPLFMOJS-UHFFFAOYSA-N	915.767	23.728	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1)NCc1ccccc1	150361450	UBWICZRFZZKOOO-KBVAKVRCSA-N	627.798	8.125	30	50	KKEA	
C=CCOc1c(I)cc(I)cc1/C=C1\SC(=N)N(c2ccc(I)cc2C)C1=O	150373373	MSORHLXCJYQCKW-ALRRYEELSA-N	728.131	6.429	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@]2(OC(=O)c3ccccc3)CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]1C)C2(C)C	164579229	SSOMKNVPTRJIIJ-OYFGTUMNSA-N	955.154	10.419	30	50	KKEA	
CCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	169990081	XVVSDGVWSRLSDI-UHFFFAOYSA-N	531.355	6.753	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCc5cccnc5)c3)CC(=O)O4)C2=O)c1OC	218106224	CLDORPPYBWIPKV-XPQMWKTPSA-N	535.552	5.735	30	50	KKEA	biogenic
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)c(OC)c1OC	253405821	INGAXQMPVMUHHK-MAAPNWIXSA-N	565.578	5.744	30	50	KKEA	biogenic
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1	253412478	RCKVHVSVSXHFLH-GDBVMPFBSA-N	518.565	6.374	30	50	KKEA	biogenic
C=CCCC1(C(=O)N[C@@H]2CCCN(C(=O)[C@@H](CC=C)CC(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1	1875293969	JDBZOCNTJWLJEI-BJKOFHAPSA-N	503.728	5.316	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O	720153	DJXXFQVNMAHYHH-QHCPKHFHSA-N	508.368	5.645	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2775326	LZZPYYAOPMYTBQ-HFJWLAOPSA-N	542.028	5.004	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1CSc1ccccc1	8450304	PCJYYZFXQFRWAI-SSEXGKCCSA-N	553.728	6.934	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccc(C)c2)cc1OC	9598296	MTVWEYWXOQBVCU-XJFCNFDWSA-N	522.645	6.321	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1	17166796	WVVSWHRKCNRXOK-KSNOWIBYSA-N	524.013	5.063	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2cccc(Br)c2)cc1	100674875	GNUSEKUPDRAQFO-XMMPIXPASA-N	627.557	6.989	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S	100839798	XABJGHWGJVICBY-OOAXWGSJSA-N	533.763	7.808	30	50	KKEA	
CCCCCCCCCCCCCCCCCCSC1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]	104199735	SDPXOINOQCYWEX-UHFFFAOYSA-N	630.764	10.384	30	50	KKEA	
O=[N+]([O-])c1ccccc1/C=C/C=N/c1ccc2c(c1)S(=O)(=O)c1cc(/N=C/C=C/c3ccccc3[N+](=O)[O-])ccc1-2	110474769	NKTAKUSKCIWULH-KNJAUSRMSA-N	564.579	7.148	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OCc2ccccc2)cc1	150662682	HDZBNBDAUCESDU-WKHSNOJSSA-N	706.857	7.539	30	50	KKEA	
C[C@@H]1CN(C)[C@H](C)C[C@]1(CCNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccccc1	253504795	DUWJWUDMHJCAJI-IRLBGZBMSA-N	589.865	6.487	30	50	KKEA	
CO[C@H]1C[C@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O	254110960	AFJYYKSVHJGXSN-QXOQAUICSA-N	769.973	6.070	30	50	KKEA	biogenic,in-man
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1501015313	ZAHARQGLYKGAHR-DEDPPSPXSA-N	817.136	8.224	30	50	KKEA	
COc1cccc([C@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1	718041	MJPCQJZPUVXXEX-KEEVHDRGSA-N	514.553	5.600	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2coc3ccc(C)cc3c2=O)cc1	1129796	PETUSRGDYYUVQO-URAOTHONSA-N	551.595	5.808	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C	2851080	DAOFISVKZWUARL-JOCHJYFZSA-N	542.503	5.393	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc(Br)c(O)c(Br)c1	2911626	PVPIZGVQQJKNAY-QHCPKHFHSA-N	527.256	7.380	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925457	OHCIXQKIBLKSTK-MNNSJKJDSA-N	543.019	6.396	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O[C@H](CC)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1	98050384	XTUBFVFAKHDCEE-JGCGQSQUSA-N	507.674	8.541	30	50	KKEA	
COC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(/C=N/c5ccc(C(=O)OC)cc5)cc4)c([N+](=O)[O-])c3)cc2)cc1	150349136	ACCBMWKJEWZTAX-YGLZRDFESA-N	685.645	7.108	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1OC	150624791	ALPXJRWSMLHJDW-XIFFEERXSA-N	711.862	8.217	30	50	KKEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O	150633529	RXIAKKAQFLCDGS-YZSQISJMSA-N	638.555	7.326	30	50	KKEA	
N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(c4ccc(Cl)cc4)C(=O)[C@@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1	169617857	FJRUVCULFZOVDI-ZSAJNUMDSA-N	651.549	8.054	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	169807952	GQZXITZWLBSSOI-UHFFFAOYSA-M	573.535	11.137	30	50	KKEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2(C)C)C[C@H](O)[C@@H]1O	253487125	FMRFCBBDHDGKKZ-BRKPYIKASA-N	600.837	6.294	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCCc1ccc2c(c1)CCO2	888089228	PNYRLXFNIDTOJZ-JLTFNSIFSA-N	663.119	5.995	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@H]2c1ccccn1	997254	NMAOODXZSPIVNA-VWLOTQADSA-N	502.412	6.301	30	50	KKEA	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12	2110142	LWBCMFDNOMKSLN-UHFFFAOYSA-N	592.418	6.807	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(Br)cc2)cc1	2758155	KMWPQXBPAOYOPE-LYZGTLIUSA-N	550.493	6.695	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C)cc2)c(C)c1	5355110	WVTFNGPSJIBKRF-QHCPKHFHSA-N	534.634	5.817	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(C)cc2)cc1OC	9598288	UBTLGXDPHRRRRM-WBBHLRKXSA-N	522.645	6.321	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	16729900	UCDSTHJBBOJQSA-CUBQBAPOSA-N	537.653	5.666	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(Br)cc3s2)cc1OC	53354216	SIVPSNBVMLSVPP-JOCHJYFZSA-N	551.418	5.859	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	85552421	IYCYEZLMOLRFAN-IUGLYQEMSA-N	643.947	5.827	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl	100701608	SAIYJPIUYUOBCE-IBGZPJMESA-N	502.980	5.707	30	50	KKEA	
O=C1c2ccccc2C(=O)N1c1cc(N2C(=O)c3ccccc3C2=O)c(/N=C/c2ccccc2O)cc1/N=C/c1ccccc1O	102195826	TVMIDGKDYXODGK-RIOOQTRLSA-N	606.594	6.200	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O	150521582	HBMNNYDGLOJVEF-CYFIQEHSSA-N	641.717	6.012	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC	161926528	UFHNZOACKFBCOM-FJPVJUSQSA-N	829.345	16.537	30	50	KKEA	endogenous,in-man
O=C(Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCCC3)C2=O)c2ccccc21)NC1CCCC1	223210597	PYCCOVYHYCBNFW-OSPJATLRSA-N	540.733	7.027	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC=C4[C@H]3CC[C@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1	257350129	UYXCBXVQTSNFTP-ITKMMWMGSA-N	540.854	9.110	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12	1848349948	QGLQHRHYJCQTQI-ZSMYEMOWSA-N	578.557	7.040	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	1848443647	LAGUCTRANMGUQU-QSYGRWTPSA-N	500.720	7.792	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1	718273	CLXOGWXCTKHVCL-WBBHLRKXSA-N	508.618	6.420	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	2774624	XQNJTGVIKZTDHF-DWXRJYCRSA-N	554.437	5.119	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1	8846360	DBOABUYSCPZZAG-JPQMRUPTSA-N	512.625	7.315	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1)c1ccccc1N2	9246704	WGVUHSVAFYEZBA-DLLPINGYSA-N	515.569	6.809	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C	32792133	PZNPLUBHRSSFHT-FAIXQHPJSA-O	763.115	12.024	30	50	KKEA	in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	32792502	KIVAJCJTVPWSRJ-OQHNRNOKSA-O	733.045	11.020	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc2ccccc2c1O	97950608	UWZJOCBIODPHQJ-UHFFFAOYSA-N	531.781	10.438	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	100669868	PUANYEDJNPCCKY-QFIPXVFZSA-N	523.382	7.255	30	50	KKEA	
COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(O)ncnc43)O[C@@H]2CO[P@@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344946	NWEBHSTVAZOVAY-ASZHFMAFSA-N	770.824	7.388	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)NCCCCCCNC(=O)CSc3nc(-c4ccc(OC)cc4)cc(-c4ccc(OC)cc4)c3C#N)n2)cc1	150354182	LMRQMNTZZZSLJA-UHFFFAOYSA-N	893.104	9.600	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150438535	JMDYYXMNXJJJTR-LJAQVGFWSA-N	692.844	8.216	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1	245324900	BZCLUFYEIQJFLT-UUWRZZSWSA-N	604.728	5.964	30	50	KKEA	
CC(=O)Nc1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2CCc2ccc(N(C)C)cc2)c1	1875322204	LUBHGEFYHRPQNH-LQMRPUKQSA-N	543.693	5.222	30	50	KKEA	
COc1ccc([C@@H](CNC(=NCCc2ccc3c(c2)OCCO3)NCc2cccc(Oc3cccc4ccccc34)c2)N2CCOCC2)cc1OC	2325830289	DYOHPFYADMBTRJ-PSXMRANNSA-N	702.852	6.772	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	667018	HARPXAFXNFTIHE-XHCCPWGMSA-N	554.481	6.027	30	50	KKEA	
CN(C)c1ccc(/C=N/c2cc(S(=O)(=O)c3ccc(O)c(/N=C/c4ccc(N(C)C)cc4)c3)ccc2O)cc1	1596945	HDFZUPLNTOYHED-GKTLAHRSSA-N	542.661	5.564	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	2925161	UMHJYYJRRFWNON-WXTAPIANSA-N	570.480	5.877	30	50	KKEA	
CCCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	2961046	CASLFZJICHUMME-UHFFFAOYSA-N	517.460	6.647	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	8780021	HLBAQWCWOBLWSR-HHHXNRCGSA-N	513.590	5.328	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1cc(C)ccc1C	19708093	GSUCCYATFBKJSC-UHFFFAOYSA-N	523.633	5.849	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547984	HKEGNEQQDFIFLJ-FQRUVTKNSA-N	503.524	6.101	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C	97966846	FOBUOIKFHJJRTL-VWLOTQADSA-N	547.479	5.390	30	50	KKEA	
CCCCCCCCCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCCCCCCCCC)cc2)cc1	97982958	AFRPRMACNDJBMA-UHFFFAOYSA-N	646.887	8.645	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	100552005	SENXPGNKPBIHRC-IPBJYNAHSA-N	574.073	6.428	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	100581871	KUGJLGNERNTKLS-NSYGIPOTSA-N	606.966	6.475	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S	100871480	LJWPRMNTEYOREB-NFFVHWSESA-N	531.791	8.661	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1	150435817	ABNUZXPLZCMGGZ-SZYGQJGOSA-N	634.710	6.980	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1C	150508030	QILUFVJSEAEPCY-MDINZUHSSA-N	676.864	6.635	30	50	KKEA	
FC(F)(F)c1cc(NC(=S)Nc2ccc3ccccc3c2-c2c(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc3ccccc23)cc(C(F)(F)F)c1	162812076	OMOQSDHNLKLWHK-UHFFFAOYSA-N	826.732	13.353	30	50	KKEA	
COc1ccc(Nc2nc(N/N=C/c3ccc(/C=N/Nc4nc(Nc5ccc(OC)cc5)nc(Nc5ccc([N+](=O)[O-])cc5)n4)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1	196278791	ATAQOQIKQHTBHR-WAJJMWJGSA-N	834.818	7.757	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	201049186	CWORGUZKWFZGAH-MXIZALJSSA-N	859.415	17.541	30	50	KKEA	
COc1cc([C@@H]2[C@@H]3C(=O)N(C4=C(C(C)=O)[C@@H]5CC[C@H](C(C)(C)C)C[C@H]5S4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	245246842	PPZVANFLPNETLR-MVODDMDPSA-N	635.739	5.837	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	250535243	XQEGNJRCYISSOX-LFRCBEABSA-N	528.774	6.721	30	50	KKEA	biogenic
CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1	263590167	ZAVMPSVOEQNVCP-FWSQOCJKSA-N	914.187	6.506	30	50	KKEA	in-vitro
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757629	DQTOFVYADMSLQO-LGGPFLRQSA-N	566.912	7.794	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	12413054	PBBRGZRGOTWYMG-WOVHNISZSA-N	516.575	5.367	30	50	KKEA	
COc1cccc(OS(=O)(=O)c2ccc3c(c2)C(=NNc2ccccc2)c2cc(S(=O)(=O)Oc4cccc(OC)c4)ccc2-3)c1	97976965	FIYQXBYEBWTYPU-UHFFFAOYSA-N	642.711	6.084	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl	100460522	MCUSTQGUCWEUQK-PTXOJBNSSA-N	567.379	6.008	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OC)cc2)cc1	100680978	CPFBUAZHAKTDQY-HSZRJFAPSA-N	550.633	5.599	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	261496355	IBUKXRINTKQBRQ-ADWXLOQBSA-N	811.044	7.724	30	50	KKEA	endogenous,in-man
CC[N+](CCOCC(=O)O)=C1C=CC(=C2C(=O)C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)=C2O)C=C1	526056283	WSVNYSRYPIIOJN-UHFFFAOYSA-O	575.685	5.742	30	50	KKEA	
CCCC1(C)C(=O)C=CC(=O)C(C)(CCC)C(=O)C=CC(=O)C(C)(CCC)C(=O)C=CC(=O)C(C)(CCC)C(=O)C=CC1=O	1088604928	DRBPVBXBMYBVRY-UHFFFAOYSA-N	608.772	6.003	30	50	KKEA	
C[C@@H]1Cc2cc(-c3ccc(CNC(=O)Nc4ccc([C@@H](C#N)c5ccccc5)c(Cl)c4)cc3)ccc2O1	2325879145	KCEHXUFLNDDLLC-NGOKVRLYSA-N	508.021	7.308	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	672222	IJBJLRXIGQWDIZ-JKFCTSDTSA-N	514.625	7.186	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Br)OCO3)cc1OC	717211	FXFVVTXYOXEOBY-OLRZCDJHSA-N	549.421	6.175	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	728230	FASBZLRDICDYMV-PBBNMVCDSA-N	501.623	5.941	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2757889	DXEKSZWLLQBCMR-HFJWLAOPSA-N	558.096	5.721	30	50	KKEA	
Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2c(Cl)nc(C)c(Cl)c2C)NCc2ccccc2Cl)n1	3669834	WQMUIQQYYZNRFO-UHFFFAOYSA-N	527.865	5.012	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	8218951	YAMUFBLWGFFICM-PTGWMXDISA-O	522.684	5.768	30	50	KKEA	endogenous,in-man
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	53354424	UBHSTMDMJFMEAB-UHFFFAOYSA-N	560.047	8.276	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc([N+](=O)[O-])c1O	59595964	QTJIQAZNCSNGEQ-DWXRJYCRSA-N	530.533	5.007	30	50	KKEA	
CCCCCCCCCCCCCCCCN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	100853957	LPJOTSJHGHHWMI-UHFFFAOYSA-N	502.721	8.271	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253498472	SJDMTGSQPOFVLR-ZZBBWTHPSA-N	597.025	12.641	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)OC[C@@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@H]7[C@H](CC[C@H]7[C@H]42)[C@]3(O)[C@@]56COc2ccccc2)cc1	257356151	GJNIWYIAAONSHS-RSJLZNTLSA-N	558.740	5.321	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	853907	JPJGDYMZWKMZAG-QKFKETGDSA-N	530.802	5.366	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	5355289	BYKXEOZUEXTFEF-DEOSSOPVSA-N	562.688	6.416	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C	5927755	ZYMLTYHALVJJON-QHCPKHFHSA-N	534.634	5.852	30	50	KKEA	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1	6467849	HJBKGPAPNQDLLT-PXJZQJOASA-N	568.651	5.455	30	50	KKEA	
COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc2C1=O	8405140	SBJJDACRXMEUBL-QGOAFFKASA-N	502.526	5.644	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	8859673	OTOYMTUVLKVGOQ-XMMPIXPASA-N	509.990	5.003	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O	8860510	ZBOQHUSCQCEBGK-JLRCLJKCSA-O	550.738	6.812	30	50	KKEA	endogenous,in-man
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	19770182	TVIMWXDXVPZHKE-NFQMXDRXSA-N	524.013	5.587	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1	19804521	RETWXHMPEDLMPJ-DEOSSOPVSA-N	519.956	5.808	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100552183	KGUWVOXEWIEIMH-UVDDSOTQSA-N	618.524	6.450	30	50	KKEA	
CCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC	100654037	MXMJPDBVBJZBCA-UHFFFAOYSA-N	538.818	5.197	30	50	KKEA	
CCCCCCCCCCNC(=O)NCc1cccc(-c2c3ccccc3c(-c3cccc(NC(=O)NCCCCCCCCCC)c3)c3ccc(C(C)(C)C)cc23)c1	150645845	GBJGWCFIHDGBQR-UHFFFAOYSA-N	797.185	14.827	30	50	KKEA	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl	245226905	ROMCGFKMJYZVMT-IVORCOPGSA-N	541.829	5.077	30	50	KKEA	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@@]21C	257348101	BJXKTOLJUYJWCT-XGBJKFAESA-N	554.815	10.416	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1	1772491563	BVMVRPVYRJQROP-ATATXZMJSA-N	556.872	9.095	30	50	KKEA	
O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1	1882092	RCTBEAMNFKLLIA-XUIWWLCJSA-N	514.519	5.837	30	50	KKEA	
c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1	5811600	PFHLXMMCWCWAMA-UHFFFAOYSA-N	556.821	10.029	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cnc3ccccc3n2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	18117042	ONYGMHGHIJVWRP-DFXYEROKSA-N	501.590	5.334	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1	20064679	AYSBIFSHDLOEQX-NDEPHWFRSA-N	516.613	5.633	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC	79216858	MWRBNPKJOOWZPW-GPADLTIESA-N	744.048	11.609	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC	95618127	FBFWDBGUSMGXPI-UHFFFAOYSA-N	849.420	17.599	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	150343571	KJCHFSAGWHHCGP-FOBNYNKYSA-N	805.323	16.205	30	50	KKEA	endogenous,in-man
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O	150386110	WKDODEUEOZOPKX-IWIPYMOSSA-N	696.390	8.119	30	50	KKEA	
C=C[C@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@]2(OC(=O)c3ccccc3)CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]1C)C2(C)C	150663689	SSOMKNVPTRJIIJ-RBJWXARJSA-N	955.154	10.419	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12	223125669	RWVDHFLTDHDJKH-ZSMYEMOWSA-N	630.589	6.670	30	50	KKEA	
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@H]3CO)O2)c(O)nc1=O	239412516	SUUFOBBYDROJCB-GOLLGRFKSA-N	989.652	6.732	30	50	KKEA	
CCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253501710	AHRVDUVZERLVKK-SWNMANLXSA-N	556.916	11.588	30	50	KKEA	biogenic
Cc1cc(C)c(/N=C2\S[C@H](CC(=O)NCC(F)(F)F)C(=O)N2CCn2ncc3ccccc32)c(Cl)c1	1875322408	RSAFTEDQOZTQQU-UZYPMSNISA-N	537.995	5.007	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cs1	713945	SPLGWACRTRRFJC-HXUWFJFHSA-N	546.443	5.399	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	1203974	COJIYHDJZSNXQY-BTYSJIOQSA-N	514.021	6.193	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(OC)c2OC)cc1	2757717	YJEVDXZTJKHYER-FWUCURJTSA-N	569.654	5.696	30	50	KKEA	
COc1ccc(Cl)cc1CN1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n23)CC1	5354641	AGEXTKRPVKHJSU-UHFFFAOYSA-N	570.524	6.896	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCc1ccc(F)cc1	100215424	PBJDNQQNVOGWFH-DEOSSOPVSA-N	534.381	5.909	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCc1ccc(F)cc1	100215429	PBJDNQQNVOGWFH-XMMPIXPASA-N	534.381	5.909	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	100669684	KFSBDFPFQFPWQD-OLILMLBXSA-N	542.607	5.852	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	100669953	PHMNRUGBJPFQNZ-HHHXNRCGSA-N	552.980	7.758	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C	100681447	VKGDIZSETHGCGZ-FQEVSTJZSA-N	561.418	6.332	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1	100693420	MDTZOECWIUFTTP-VWLOTQADSA-N	589.497	9.188	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(C)=O)cc1	100854057	MGOKDKMFYGHVGR-UHFFFAOYSA-N	520.824	8.450	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	101642692	ZGWJWCBZEVBXQB-XGBAOLAVSA-N	503.639	6.187	30	50	KKEA	
Cc1c(/C=N/c2ccc(Oc3ccc(/N=C/c4c(C)c(C#N)c5nc6ccccc6n5c4O)cc3)cc2)c(O)n2c(nc3ccccc32)c1C#N	150344942	JWPBFOABHYMPPB-WJWPHBLNSA-N	666.701	8.353	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	150391459	LQTAZKTZXRIQGE-UHFFFAOYSA-N	770.242	12.020	30	50	KKEA	
O=[N+]([O-])c1ccc(N/N=C2\c3ccc(cc3)CCCC3CCC(CC3)CC[C@@H]2[C@]2(NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCCC3CCC(CCCc4ccc2cc4)CC3)c([N+](=O)[O-])c1	156380039	XLFJBRNZJOBDJA-CZGKZTHISA-N	901.078	12.500	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	169637603	BLGKYYVFGMKTEZ-ZJUSWMKTSA-N	702.071	7.611	30	50	KKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(C(C)C)cc2)=C(O)C1=O)c1ccc(C(C)C)cc1	217946905	HMWHXBUCCWOTRB-DNQXCXABSA-N	548.632	5.703	30	50	KKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCc1ccccc1	229945866	DAOSWNSGBIQSOY-UYDITSSVSA-N	549.689	5.175	30	50	KKEA	
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2	242473331	FGNSJITXQYOLGG-HPUWZBBOSA-N	707.927	7.294	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(OC)c(OC)c1	245228653	AWMAHLVJOBJSFD-VHRBWHGISA-N	735.833	8.368	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C(C)(C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	253502797	XXKAHEPTTFPVMT-JVUZHDCUSA-N	551.719	10.118	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1N=Nc1ccc(O)cc1Cl	254904497	OCZQGYGKQXWLRB-DIPNUNPCSA-N	768.377	10.275	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	261523952	UBXIJOJXUFYNRG-OMCGEVJRSA-N	953.094	8.896	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1501015333	ZCXQDNWIQSAJIR-VZHXCIRASA-N	759.119	9.001	30	50	KKEA	
N#Cc1c(Br)cccc1OCC(=O)N[C@@H](c1ccc2c(c1)OCCO2)c1ccccc1Cl	1875343610	OSWVRBFCIGVGSY-DEOSSOPVSA-N	513.775	5.030	30	50	KKEA	
N#Cc1cc(F)cc(C(=O)N2CCCCN(C(=O)CCc3ccncc3)CCOc3cccc(c3)-c3nccn3CCC2)c1	2356137474	ZOKPIKQXLNLUCB-UHFFFAOYSA-N	594.691	5.122	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc(Cl)c2)cc1	2757408	UUOOGYASGWELJF-QABMSTFYSA-N	528.048	6.496	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2927720	FNKHDHDZRLJJRX-AVRWGWEMSA-N	534.867	6.588	30	50	KKEA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1	4365632	SRRJCDUOSQWHGS-UHFFFAOYSA-O	669.845	6.808	30	50	KKEA	endogenous,in-man
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	4783591	MIROITGPMGDCGI-MQXQNARFSA-N	526.802	8.139	30	50	KKEA	biogenic,in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(Cl)c2)cc1C	5919785	VKIRJVMINXGIJB-QFIPXVFZSA-N	553.036	5.938	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	13896395	ZGWJWCBZEVBXQB-KBXCTZIRSA-N	503.639	6.187	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	19770357	LOZMCCCAIVYRCU-MUAVYFROSA-N	531.649	5.600	30	50	KKEA	biogenic
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	19808788	ROMXSHUCIPSSQO-UHFFFAOYSA-N	506.481	6.639	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)cc1	25763521	BFZWXOAMWFRFHR-WGOQTCKBSA-N	518.477	5.588	30	50	KKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(I)cc1	100384527	DOAXUNIDTPMRHZ-MUFRIFMGSA-N	569.244	7.014	30	50	KKEA	
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1	150352394	NHKNJNORWFDRBB-ROEGVEHFSA-N	860.005	9.516	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1	150384229	WPXBYZPPNWYIEK-RZDMPUFOSA-N	669.096	6.895	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	257356441	IAEKFZXJTDNGTI-RWUNYWLPSA-N	542.870	9.190	30	50	KKEA	
C=CCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccc(C)cc2)c1=NC(=O)c1ccccc1Cl	334158600	WZFTYWZUISZALT-UHFFFAOYSA-N	517.010	5.191	30	50	KKEA	
Cc1c(Cc2ccccc2)c(N2CCN([C@@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N	5351295	OKVTXPSFRUHTHT-DHUJRADRSA-N	582.151	7.823	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	32837870	LVNGJLRDBYCPGB-LDLOPFEMSA-N	748.080	12.057	30	50	KKEA	endogenous,in-man
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	35973767	PVTKLYMWOWPFFV-ZEZBYCSMSA-N	518.868	7.350	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCc1ccccc1	100678611	UFUJDUDMELDWTA-GDLZYMKVSA-N	538.575	5.895	30	50	KKEA	
O=C(Nc1cccc(Cl)c1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100852881	CDZZEZXBDAJBDW-UHFFFAOYSA-N	558.068	7.306	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	150435025	FPVFTTCDKDOMTH-AYWGPLOBSA-N	630.506	6.674	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445575	LAAMMYNYDCEMFW-DNNDWWBDSA-N	662.233	8.003	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	253501998	UBZJGEIINGIMGY-OYQRSSJASA-N	543.789	5.911	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[S@](=O)O[C@@H]5CC[C@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@@]6(C)[C@H]7CC[C@H]6[C@H](C)CCC(C)C)C5)CC[C@]4(C)[C@H]3CC[C@@]12C	257347465	INMUGDSKVYVUPY-SIGQYUKSSA-N	805.351	15.028	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2775445	DMNUYMYOIGUVBY-BXKMTCNYSA-N	504.841	6.962	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2927319	PTDOERBWJJUYBW-RBTNQOKQSA-N	537.678	5.370	30	50	KKEA	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	58638429	JLPULHDHAOZNQI-JLOPVYAASA-O	759.083	11.576	30	50	KKEA	endogenous,in-vitro
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@@H](c3ccc(C)cc3)CC2=O)N1	59626398	BGSMAGNMSBVXCM-NSZUCLEHSA-N	560.046	5.839	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150345744	AZCGOTUYEPXHMJ-PSVHYZMASA-N	887.975	8.678	30	50	KKEA	in-vitro
CC1(C)[C@H](N(O)C(=O)Nc2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C(=O)N1Cc1cccc(C(F)(F)F)c1	150413166	LTADMUNPSAKPHW-QFIPXVFZSA-N	634.499	8.213	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN	220111413	WIOKOBAGIHTVHY-UHFFFAOYSA-N	798.153	6.406	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	245189289	MEXQRXXROOSHGK-GNECKCDISA-N	950.120	11.001	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)C[C@](O)(c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1	248287657	GNUAFQNRAAFJAY-SMMQONQISA-N	790.763	9.903	30	50	KKEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@]4(C)[C@H]3CC[C@]12C	252679560	OHKMMRFDDARHMY-ZUJOZEFSSA-N	526.718	5.534	30	50	KKEA	biogenic
CCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	253498998	BKCYYMDZDGYUTL-HVJGMIABSA-N	542.958	11.695	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501015231	LCKJYJKOGOEUAZ-KHFZTWQYSA-N	903.233	11.010	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)cc2Br)cc1	1214090	MQDPYUWEEIHMHF-UULLZXFKSA-N	535.438	6.454	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2757972	BZDXZHAFLZLXTN-UTONBFNKSA-N	567.682	6.598	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2	2776344	CJVHQBZJESFQPF-OAQYLSRUSA-N	522.461	5.078	30	50	KKEA	
Cc1c(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)ccc2ccccc12	2860846	GSXWQKIIZSOXMF-UHFFFAOYSA-N	503.653	5.399	30	50	KKEA	
O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CCC/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1	8430929	ZXWJBKIYJFFFLH-KLCVKJMQSA-N	544.261	10.040	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	16293780	KSMVMIVVQJUXRH-PPHZAIPVSA-N	501.554	5.554	30	50	KKEA	
CC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	22001435	OWZREIFADZCYQD-GGPKGHCWSA-N	505.206	6.490	30	50	KKEA	biogenic
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	100553107	CSENIHBGMSCXSP-XRHLQHRESA-N	584.463	5.128	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	100726567	GYEDEPQWUIYHTH-QHCPKHFHSA-N	555.031	8.406	30	50	KKEA	
CN(C)c1nc(N)nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1	106605084	KBFCJWZWQBIVTD-UHFFFAOYSA-N	580.374	6.052	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO	150566670	CCMFBKQDCGRHJC-GQEPBNBKSA-N	706.939	9.277	30	50	KKEA	
C[C@@H]1CN(C)[C@H](C)C[C@@]1(CCNC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccccc1	253533251	DUWJWUDMHJCAJI-RCSBIZBYSA-N	589.865	6.487	30	50	KKEA	biogenic
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@@]85O)[C@@H]4CC[C@]3(O)[C@]23O[C@H]3[C@@H]1O	257452494	JDUWHZOLEDOQSR-QWCBEZQFSA-N	634.213	5.662	30	50	KKEA	
COc1cc([C@@H](CC(=O)N[C@H](CCSC)c2nc(C)no2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824896207	INOASZMUWRGGCG-FWBPFOJESA-N	702.182	5.282	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2Cl)cc1OC	679161	SFIRFJDFDLLAFA-GDJIYFAZSA-N	522.041	6.205	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2scc(-c3ccccc3)c2c1=O	1896015	PSPCRHICWWGFHW-UHFFFAOYSA-N	532.716	6.244	30	50	KKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N	2271563	LTCXDZRKVHGIGY-UHFFFAOYSA-N	504.567	6.377	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2771956	MXRKTSQDXIMWGM-DFBJGRDBSA-N	510.974	5.190	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355969	RGVSBILKJOAWPU-QHCPKHFHSA-N	534.634	5.898	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	9600809	XFHJHCYKLAVHCL-RBTNQOKQSA-N	524.057	6.451	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	33355647	GMCUHKJVWDYORJ-QYBDOPJKSA-N	546.601	5.476	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC	40164466	KEPQASGDXIEOIL-GLQCRSEXSA-N	622.076	11.904	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC	40165309	KXEMZGPJXBKYJP-VARSQMIESA-N	561.785	8.120	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC	40165425	UDTSZXVRDXQARY-IOWSJCHKSA-N	511.876	9.007	30	50	KKEA	endogenous,in-man
CCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCC	95803211	KTKLVBDIDBPPRG-UHFFFAOYSA-N	514.836	6.507	30	50	KKEA	
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12	97943244	STPDREBSVHTICB-CQTOTRCISA-N	661.929	8.763	30	50	KKEA	in-vitro
C=CCn1c(=O)/c(=C/C=C2\C=CN(CC)c3ccccc32)s/c1=C\c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC	100202961	BAFXUZNYSUCUTI-WVEMUAJHSA-N	600.833	6.845	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100552181	KGUWVOXEWIEIMH-WKRVVKTRSA-N	618.524	6.450	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	118917988	FAIXXHWUFODNRO-BSQZNYRKSA-N	526.915	10.915	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150347722	FTLIVFJKISSELN-UHFFFAOYSA-N	781.163	9.324	30	50	KKEA	
COc1cc([C@@H]2C3=C(C[C@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc(OC)c1OC	150376326	PPJAPOVNCNPISZ-XQHRPIBOSA-N	642.796	8.624	30	50	KKEA	
COc1c2c(cc3c1[C@@H](C#C[C@@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)N(C)CC3)OCO2	252441248	MCUPXNVFHLLYNR-AWUKEJRRSA-N	531.693	5.219	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253500121	XBKPWPUIOKMUSY-CGXNWDNOSA-N	525.217	10.195	30	50	KKEA	biogenic
CCN(CC)C1=C2NC(=O)C(C)=CC=C[C@H](C)[C@@H]3OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=O)C2=O)[C@@H]3C	254877417	LJCBEXRXBZFZFS-GDFHTFRNSA-N	806.950	6.098	30	50	KKEA	biogenic
CS(=O)(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H](n2ccc(O)nc2=O)[C@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1	257355737	CILSTBQZISAPNO-XYIBNCDCSA-N	806.937	7.577	30	50	KKEA	
O=[N+]([O-])c1ccc(Nc2nc(=Nc3ccccc3)nc(N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)[nH]2)cc1	334160646	JHRNMDQUYCWSFV-LQKURTRISA-N	526.944	6.048	30	50	KKEA	
CC(C)(O)CC[C@@H]1OC(C)(C)O[C@@]1(C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@@H]5OC(C)(C)O[C@@H]5C[C@@]4(C)[C@@H]3CC[C@@]12C	1772820134	WXFMGCVRGSIXOB-STODRQLVSA-N	560.772	5.451	30	50	KKEA	
CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191808	GZYLNUQQYSCKBY-LFPIHBKWSA-N	525.568	5.573	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	2776495	RBPYSUXUCHVSBR-GKVSMKOHSA-N	556.453	5.487	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	2784196	LOZMCCCAIVYRCU-IADCTJSHSA-N	531.649	5.600	30	50	KKEA	biogenic
CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(Oc3nccc(Nc4ccccc4)c3C#N)cc12	2816487	WMOYPHXNSIGSQQ-UHFFFAOYSA-N	518.573	6.927	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	8425040	GLRWJYMPXPOFQD-BHVANESWSA-N	571.721	8.517	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	19761301	BTBCINOPBPFAQM-PIIWDFAUSA-N	535.637	5.282	30	50	KKEA	
CCCCCC(=O)N1c2ccc(Cl)cc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1	53359628	CRVCAZUSXJBDTC-GHRAFVERSA-N	563.525	8.483	30	50	KKEA	
Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)c2-c2ccccc2)cc1	59706202	YEBSEGMAKJOAIR-XICOUIIWSA-N	532.623	6.331	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	85545202	DCXXMTOCNZCJGO-UHFFFAOYSA-N	891.501	18.769	30	50	KKEA	endogenous,in-man
CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	103685194	BDEQWBDLJJJMCP-UHFFFAOYSA-N	568.738	6.488	30	50	KKEA	
COc1ccc(/C=N\c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(/N=C\c6ccc(OC)cc6)cc5)cc4)cc3)cc2)cc1	150349552	FUTLJALKZJMLKR-QSFOISPVSA-N	646.787	11.116	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C	150424772	GBPUHCCXKPGCJX-LOTNQUKISA-N	740.731	8.911	30	50	KKEA	
O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H](C(=O)c3ccccc3)N2C=C1)c1ccccc1	226932772	UGAKWIOOXYVLFF-RSYZFUPGSA-N	542.513	5.083	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCC/N=C/[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253501843	FXOWIGCIDJMTMG-HAHMRFIZSA-N	861.130	5.334	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	253533246	DUFLDRKJKWPJLH-YCYCBSAJSA-N	570.771	5.692	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	256694076	IAEKFZXJTDNGTI-QQIFCCLQSA-N	542.870	9.190	30	50	KKEA	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@@H](NC(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)[C@H](c3ccccc3F)C2)c1	1776004336	JJAJXRJCDFXIRB-SYJHBWKNSA-N	809.401	7.577	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1OC	5431916	MVTQTQOWBAGXBC-QNLPTKCRSA-N	551.687	6.079	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)ccc1OC(C)C	9086035	LRSFLGOEPFAOSG-XMMPIXPASA-N	521.411	5.718	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Br	59844890	KZQKNWGEMHCVPE-XDHUDOTRSA-N	530.846	5.654	30	50	KKEA	
Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	68575163	DJCWCFFWNFYMFJ-UHFFFAOYSA-N	553.212	6.943	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85588178	ZGNVQERQNSXHHO-AOGDOVIASA-N	760.003	10.282	30	50	KKEA	endogenous,in-man
OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95676639	WDIFKQOHZPTQIR-UHFFFAOYSA-N	548.092	5.418	30	50	KKEA	
Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCCCCCN3C(=O)[C@H](CC(=O)Nc4cc(C)ccc4C)S/C3=N/c3ccccc3)C2=O)c1	150345319	GOKRPDKBVDXWNV-MRKIZAEDSA-N	789.040	9.101	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150453798	OFSFZJIZXPIFLN-RBHLQMETSA-N	648.737	7.232	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063224	JIJGVAKBMFLSFY-MUAVYFROSA-N	514.021	6.324	30	50	KKEA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)cc1	2531779	YSSBPZPTHMBJBA-MFKUBSTISA-N	504.450	5.198	30	50	KKEA	
O=[N+]([O-])c1ccccc1O/C(=N/C1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1)C(F)(F)F	2689800	NPZNBVYKHQRJNB-DHRITJCHSA-N	540.492	6.737	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1Cl	27551594	BAALFYUZNCPFDC-DCEDVJGZSA-N	524.013	5.063	30	50	KKEA	
Oc1c(Br)cc(/C=N\Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1Br	59729493	XBGUKYZOLJITSQ-VJVWGREKSA-N	510.001	5.938	30	50	KKEA	
CCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O	95681937	OYZAKTFEOGBLIT-UHFFFAOYSA-N	513.503	6.310	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Br)c1	97966794	XBKOPFMOZUEHHR-AREMUKBSSA-N	550.449	5.951	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100573291	HMSLXYWQUMROCC-WRGVRERRSA-N	603.027	5.961	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2cccnc2)nc1C	100680413	HFYHAWNUDVCLJX-QFIPXVFZSA-N	533.606	5.151	30	50	KKEA	
Cc1ccc(S(=O)(=O)N[C@@]2(Nc3ccc(Br)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1	150396765	KTRDFSBJTBCQAG-SFHVURJKSA-N	642.013	6.464	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1	150426354	YOQFDFNZDWOERT-FSDXSRJSSA-N	634.135	6.220	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150460458	ALQKXVGNBJDBLA-HWTUVFLMSA-N	661.777	7.107	30	50	KKEA	
CCCCCOP(=O)(OCCCCC)[C@@]1(NS(=O)(=O)c2ccc(Cl)cc2)C=C(Br)C(=O)c2ccccc21	150494387	TUAQDOXYNBEZFD-SANMLTNESA-N	632.941	7.553	30	50	KKEA	
C=C([C@H](CO)C[C@@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831771	RTZZLFCCMUSLCI-GQEMHMKNSA-N	549.457	5.861	30	50	KKEA	
O=C1[C@@H]2[C@@H]([C@@H]3C=C[C@H]1[C@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]31Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C12OCCO2	216020669	ARAXRMVEMCQVIF-GWDQHFNRSA-N	585.909	5.246	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	239297085	DSOCIAZTFLTVEI-MTVVFAOMSA-N	825.208	10.556	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253498469	SJDMTGSQPOFVLR-BXPQXWGYSA-N	597.025	12.641	30	50	KKEA	biogenic
CCCCCCCCCCOC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	253531081	GBZGWSBLYQDGKR-DJTDEZMESA-N	587.011	12.407	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)/C(=C\c5ccc(OC)cc5)C[C@@]34C)[C@@H]12	257349682	QHAWWXDLICZWMB-URKATKJZSA-N	542.848	9.935	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	261496357	IBUKXRINTKQBRQ-ZKEAXKCJSA-N	811.044	7.724	30	50	KKEA	endogenous,in-man
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	1772491621	NPJVQQMSVNRXBF-CBVXCEMKSA-N	561.723	5.065	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1	9379783	OFNQBGQEEQSIMU-NDEPHWFRSA-N	525.004	6.401	30	50	KKEA	
COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	9635921	UCZITECQZOFINN-GPNASLBKSA-N	516.597	6.611	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	59844659	IWOCRYKSOJBYNE-KMRXNPHXSA-N	537.678	5.457	30	50	KKEA	
CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)CC1	100544002	JQAPCVZJKAGQCO-FADJLKOXSA-N	630.773	6.571	30	50	KKEA	
CCCCCCCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	100738446	PVVXFRPBVLCDDH-UHFFFAOYSA-N	509.091	6.429	30	50	KKEA	
CCCCCCCCCCCCSCCCOCCCSCCCCCCCCCCCC	100853977	YXLJWTFNZQHZQM-UHFFFAOYSA-N	502.959	11.091	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	150649865	VJLLLMIZEJJZTE-AJRXHUSVSA-N	700.055	7.387	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1cccc(F)c1)c1cccc(F)c1	169818360	BIRNDJOPLVRNDO-UHFFFAOYSA-N	556.942	11.370	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253506980	ZOSAJRGYHUHNNK-IFYJEBGWSA-N	625.079	13.709	30	50	KKEA	biogenic
CC[C@H](C)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533682	PLKXUFTWZZOUBY-WGKBCOCRSA-N	500.680	5.143	30	50	KKEA	biogenic
O=C1[C@@H]2[C@@H]([C@@H]3C=C[C@H]1[C@]1(Cl)C(Cl)=C(Cl)C(=O)[C@@]31Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C12OCCO2	254822045	ARAXRMVEMCQVIF-HRJOJOGMSA-N	585.909	5.246	30	50	KKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCc5cccnc5)c3)CC(=O)O4)C2=O)cc1	263586093	PYFNTDJRJMDQKQ-UNHONTDTSA-N	533.536	5.504	30	50	KKEA	biogenic
Cc1ccc(F)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1Cc1cc(-c2ccccc2Cl)on1	2325874354	JRLMMJDEAOXDAG-VHPOBXPGSA-N	563.054	6.911	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	647407	YTKRRPVCSQNFCK-PIKZIKFNSA-N	501.623	5.941	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	728522	RATGILKHGUOGSA-CCLHPLFOSA-N	502.567	5.538	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4112680	IMTZAABVRCJMTN-DLLPINGYSA-N	529.677	6.722	30	50	KKEA	
CC1=C(C(=O)Nc2nc3cc(Br)ccc3s2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	5918390	KOAXNROWLIWZOI-JOCHJYFZSA-N	522.468	6.302	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5919163	SKMINXOTNHPCBJ-RUZDIDTESA-N	578.687	6.297	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9600694	DUWXINULTZKLJP-DFHRPNOPSA-N	505.680	6.133	30	50	KKEA	
CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	12402700	FUITXBRHYPMTKH-HHHXNRCGSA-N	510.487	5.098	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1	19804533	QJVYDJLRJMJUDR-XMMPIXPASA-N	506.385	6.314	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C	59608115	RHUKWFRXLNVWIG-JOCHJYFZSA-N	543.049	5.192	30	50	KKEA	
O=S(=O)(O)c1ccccc1N=C1C=CC(=C(c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)C=C1	95851114	MVPQGXLTLMQOIQ-UHFFFAOYSA-N	755.852	7.615	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Oc2ccccc2)c1	97967136	VHVCWLHRSHYVOP-JGCGQSQUSA-N	584.713	6.123	30	50	KKEA	
Cc1c(/C=C2/CC/C(=C/c3[nH]c(C(=O)OCc4ccccc4)c(C)c3C)C2=O)[nH]c(C(=O)OCc2ccccc2)c1C	102266383	IFEIUZKJECJWFS-HJTNQMAYSA-N	562.666	7.120	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)C(=O)c1cccc(C(=O)N(C)CCCCCCCCCCCCCCCCCC)c1	150409626	LPPNTGICZQZBDD-UHFFFAOYSA-N	697.190	14.354	30	50	KKEA	
C=C([C@@H](CO)C[C@H](O)C[C@H](C)CC/C=C(\C)COCc1ccc(OC)cc1)[Sn](C)(C)C	169832350	MKDXMRIYNUWHSM-AZVUNAHWSA-N	539.345	5.758	30	50	KKEA	
CCCCCCCCOC(=O)/C=C/c1c(C)nc(O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O	245255263	GPSDMFFPRIIGBF-KVWZJWLBSA-N	752.817	6.380	30	50	KKEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	252677900	ASDBHPOHBLHBDB-QBCASZAMSA-N	520.670	5.469	30	50	KKEA	biogenic
C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1	253376937	VMAJAJGGLRIGEJ-JXFTZBDYSA-N	553.618	5.628	30	50	KKEA	
COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccccc34)C5=O)c(=O)c2c1	253412625	ROMZRHSJGOMARN-HCLBYLHQSA-N	519.509	5.351	30	50	KKEA	biogenic
CC(=O)OC(C)(C)CC[C@@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C	253529383	YLLWVNGLWTVDBS-XUPCEHGPSA-N	602.809	6.021	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OCc2cccnc2)c1	888089720	AYWOZHPXQWKABF-IKHMLKTCSA-N	608.043	5.413	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	861402	BIWZWPVGLJSJHO-BXKMTCNYSA-N	512.400	5.001	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1	2578209	ILLMLGNMZWGHGH-UHFFFAOYSA-N	514.065	8.416	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2801805	DCUNCEZSPMDIPS-JOCHJYFZSA-N	531.527	5.393	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	8984848	KVVRYFBNEFHCHB-MMTVBGGISA-N	522.041	6.292	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	53354706	UTCDYJPQTOCUSP-HSZRJFAPSA-N	526.814	6.593	30	50	KKEA	
O=C(C(c1ccccc1)c1ccccc1)N(O)[C@@H]1CCCC[C@H]1N(O)C(=O)C(c1ccccc1)c1ccccc1	72099479	FSKBHXVAXWHEQT-LOYHVIPDSA-N	534.656	6.397	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97950772	ODLLPOLMEZBIRH-SANMLTNESA-N	573.074	9.030	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1	97967096	VJOIBDUYMQIKCH-LJAQVGFWSA-N	548.724	5.628	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	100076620	CIZHBHLDOQFAAS-IQGLISFBSA-N	540.454	5.868	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	100675452	GFZWVJCYVXVZES-XMMPIXPASA-N	562.644	5.765	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	100679912	XBGZXHBSSUTPJL-RUZDIDTESA-N	594.686	5.997	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCCCCCCCCCCCCCCC)CC1	101356990	SBZUEZTWHOASHE-UHFFFAOYSA-N	619.076	12.180	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150567367	WBOZIXHPUPAOIA-BXHHCLHBSA-N	810.255	10.284	30	50	KKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(-c3ccc(C(=O)O)cc3)o2)=C(O)C1=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	218000807	FCRCZMBLDZJJJJ-FGZHOGPDSA-N	684.606	5.373	30	50	KKEA	biogenic
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O	253410446	NJCPIIGKFBJCCQ-LPGPRXSPSA-N	558.583	5.733	30	50	KKEA	biogenic
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c(C(=O)O)[nH]c6ccc(OC)cc56)CC[C@]4(C)[C@@H]3CC[C@@]21C	253505317	JRUNXVYFOIYFBW-CIOCTIMCSA-N	601.744	5.233	30	50	KKEA	biogenic
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F	409444193	TVTXCJFHQKSQQM-RQJGXFNESA-N	616.492	6.939	30	50	KKEA	
Cc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3C)C(=O)N2Cc2cc(-c3ccc(Cl)cc3)no2)c1	2325874691	XJEDMXBBGIXOSR-MOWOTRKXSA-N	559.091	7.081	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CC(C)C)[C@@H]3c2ccccc2Cl)cc1	718149	VQMQBZHHGLPEHF-ROTAYESASA-N	515.053	7.295	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc3c(c2)OCO3)cc1	1201585	XTOKWTPBUWQIBS-QXNWPYRLSA-N	537.612	5.571	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1202076	RCYREOWYMTYXMJ-NJHZRGNWSA-N	523.629	5.851	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2061982	RHGXARMWCLVIED-KPURRNSFSA-N	516.012	6.627	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	12384434	ZUSLCFKSTBQLIT-UHFFFAOYSA-N	522.379	5.406	30	50	KKEA	
Fc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1	49766684	QSSKGRXDAWNJSG-UHFFFAOYSA-N	522.221	5.498	30	50	KKEA	biogenic
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	100681482	NPLSQTCNIKPYGC-QFIPXVFZSA-N	552.580	5.042	30	50	KKEA	
O=S1(=O)OC(c2c(Br)cc(O)cc2Br)(c2c(Br)cc(O)cc2Br)c2ccccc21	150347252	QGMDNJYUJIMHCW-UHFFFAOYSA-N	669.967	6.159	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1	150349243	MHDMAFIFHRRKPR-UHFFFAOYSA-N	885.153	10.552	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccc(-c3ccccc3)cc2)n(C)c2ccc(S(=O)(=O)O)cc12	150579126	YQLVOGYGHCNOAF-HYLXNHFUSA-N	693.976	8.975	30	50	KKEA	
N#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C(=S)N3CN(Cc4ccccc4)CN=C31)[C@H]2c1ccccc1Cl	226624112	ZCHITXVMTPGRNU-XTHXZNCLSA-N	551.119	5.432	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCC/N=C/[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501850	FXOWIGCIDJMTMG-SAZPILGZSA-N	861.130	5.334	30	50	KKEA	
FC(F)(F)C(O[BH-](OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F	261494078	PHYBEWASSTVNPS-UHFFFAOYSA-N	512.904	5.233	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCCN1/C(=C\N=C2C(=O)C=Cc3ncccc32)C(C)(C)c2ccccc21	334157042	RFYBNZZLVSVCNB-OGNRZNCGSA-N	567.862	10.367	30	50	KKEA	
C=CCCC[C@@H](C(=O)N[C@H](CNC(=O)c1ccccc1OCC=C)c1ccc2ccccc2c1)c1ccccc1	1875293953	IUXIZTOYYBUFCW-XLJNKUFUSA-N	532.684	7.132	30	50	KKEA	
C=CC[C@@H](C)C(=O)N[C@@](C)(CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)ccc1Cl)C1CC1	1875294712	UQGFDLKOYTWUNL-GDJIYFAZSA-N	612.114	5.967	30	50	KKEA	
C=CCOCC1(C(=O)N2CC[C@@](CF)(NC(=O)c3cc(S(=O)(=O)N(CC=C)c4cccc(C(F)(F)F)c4)ccc3Cl)C2)CCN(C(=O)OC(C)(C)C)CC1	1875295448	YKXXZFKZXHOJFG-BHVANESWSA-N	801.300	6.630	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1	1155625	CJWSDXHMYPVQSV-RBTNQOKQSA-N	515.606	5.329	30	50	KKEA	
COc1ccccc1Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccccc3OC)c(F)c2F)c(F)c1F	2905285	GMMFXYKLNKQEPF-UHFFFAOYSA-N	542.378	8.068	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(O)cc2)cc1OC	18066216	DCQWCDCJHQZLPW-CHJDUVSTSA-N	524.617	5.718	30	50	KKEA	
C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(C)C	59612651	KNDSCBPVTPVCNN-UHFFFAOYSA-N	532.497	5.598	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	100574825	ISIFQGNQYPHJJI-WRONEBCDSA-N	610.545	6.800	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	169617764	BYFAUIUQQWPRQU-QXEZREHESA-N	628.560	6.577	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1	230022089	XMJJRARVBBLPAY-ZRJLEYOISA-N	622.615	6.372	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	253609160	CKSSCTIRJIGIPC-VJFRGQKNSA-N	870.051	6.644	30	50	KKEA	
COc1ccc(-c2c[n+](CC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]4CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]54)C3)c3n2CCCCC3)cc1	253612715	BZFLFZOHYQSRPY-XHHKHJANSA-N	670.015	10.131	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	257350632	YVMVXZTYVCDORC-NTKNENDWSA-N	556.853	8.657	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	1772491884	VPPBYLVCVQXCGD-RMFSQDFYSA-N	560.703	5.378	30	50	KKEA	
CCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	1261120	JWHPNEHFOAMISW-HMILPKGGSA-N	536.550	6.557	30	50	KKEA	
COc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2C#N)cc1	2533847	YDMUVTFLLAHSAH-UHFFFAOYSA-N	522.346	6.141	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2927726	FNKHDHDZRLJJRX-CJAUYULYSA-N	534.867	6.588	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1	8430947	AXBFOEIDWXCFGK-SSEXGKCCSA-N	511.641	7.129	30	50	KKEA	
C#CCOc1ccc(Br)c([C@@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccc(OCC=C)cc2)c1	8431973	PMNRHKOLQFXVEP-RUZDIDTESA-N	658.290	5.542	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	12413275	LRVAENVXVNJJKV-RUZDIDTESA-N	532.706	6.219	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	98048817	MXXAYPDISSOEOL-VWLOTQADSA-N	540.454	5.814	30	50	KKEA	
O=C1/C(=C\c2ccc(-n3nncc3-c3ccc(Cl)cc3)cc2)CC/C1=C\c1ccc(N2NNC=C2c2ccc(Cl)cc2)cc1	109754501	MIEZCHYZPDTRMV-YNMZZMKLSA-N	617.540	7.899	30	50	KKEA	
CC(C)CC(Nc1ccc(COC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1)=C1C(=O)CC(C)(C)CC1=O	150339255	FLMMHDDOOIGEPG-YTTGMZPUSA-N	666.771	6.782	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150339415	KGLAHZTWGPHKFF-OCHJDYJZSA-N	857.399	17.317	30	50	KKEA	endogenous,in-man
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1	150426351	YOQFDFNZDWOERT-OGHRCCBNSA-N	634.135	6.220	30	50	KKEA	
C=C([C@H](COCc1ccc(OC)cc1)[C@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831791	MGHXMHWUZNRYSJ-ZXVXWUFESA-N	773.807	9.271	30	50	KKEA	
CC1(C)OB(c2ccc(-c3cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c3)cc2)OC1(C)C	200760400	JGVPGDYJFWYBLN-UHFFFAOYSA-N	684.300	7.585	30	50	KKEA	
CCCCCCCCNC1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	245226430	WRALEXHONIJMHH-PKEIDRQTSA-N	822.993	5.908	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCCc2csc(-c3cccnc3)n2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595860	HCSXMTSXDIEWDE-FSCSNSASSA-N	720.200	5.858	30	50	KKEA	biogenic
C=CCC[C@H](CC(C)C)C(=O)N1Cc2ccccc2[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)C1	1875294406	QZVACLZSOBTPEB-HVIPQOSHSA-N	668.687	7.817	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	848097	HXALGTPNFRXQHM-XJFCNFDWSA-N	539.628	5.905	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)sc2c1CCCC2	1424261	YYGWCTJLVMLMAB-RUZDIDTESA-N	562.688	5.775	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(Cl)cc4Cl)c3C#N)c3ccccc3n2)cc1C	2108175	DLSCYJJQBUDSAV-UHFFFAOYSA-N	528.464	8.678	30	50	KKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4cccc(C(F)(F)F)c4)sc3n2)cc1	2508859	RJXPKRNHHSGGLM-UHFFFAOYSA-N	537.485	7.400	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2775902	OEKLECLGOFBCOF-CJAUYULYSA-N	528.874	6.663	30	50	KKEA	
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O	4097413	IWBJJCOKGLUQIZ-HQKKAZOISA-N	536.797	8.990	30	50	KKEA	biogenic,world
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	21487006	CTEZODNOAZTCFO-NDEPHWFRSA-N	514.622	5.716	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	100726590	ABKOQMACWHMPJP-DEOSSOPVSA-N	567.067	8.275	30	50	KKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	100986327	VJNHXJUUVZGDDA-MRXNPFEDSA-N	507.742	6.843	30	50	KKEA	
O=C1CCCC2=C1[C@H](c1ccc([C@H]3C4=C(CCCC4=O)Nc4nc(SCc5ccccn5)nn43)cc1)n1nc(SCc3ccccn3)nc1N2	150388996	FSQVOXRCRWAEJV-ACHIHNKUSA-N	700.854	6.288	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CCCCCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC	169082036	MRCHPPYQTVHNEP-WBVITSLISA-N	904.261	13.639	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3C)c(OC)c2)SC1=S	207099332	VZXKQVPHPHAGGR-MTJSOVHGSA-N	547.496	5.479	30	50	KKEA	
CCCCCCCCCC[C@H](O)[C@@H]1C=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2N1Nc1ccc([N+](=O)[O-])cc1	215880127	KVHGJAKTBPFFNV-LAJGZZDBSA-N	534.657	5.612	30	50	KKEA	in-vitro
C[C@]1(O)C/C(=N\Nc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OCc1ccccc1	252431040	ZLIAJLSHRXEVHA-JZBULVQYSA-N	607.663	6.020	30	50	KKEA	
CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253529397	ZKFLIWXGUCCLTR-QYTSWKRXSA-N	693.842	7.149	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253533122	APYIVIUDKTVWSJ-HHTGTTPNSA-N	548.724	5.902	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888088655	KKPBQVCZGOEBOA-HDCDIIAKSA-N	629.146	7.178	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC	1501016302	MHMMFIIAMURXQM-LIVPZPDMSA-O	747.072	11.100	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC	1501017434	YTXGSYSKVFVWFG-AHTJCSRDSA-N	634.087	12.070	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	1772491684	UUSRSOMFQHDJAD-JVBBHVJISA-N	535.681	5.022	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	649429	PILXQKFXZCFMMT-RUZDIDTESA-N	526.427	5.568	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	1460985	XHXOHOMMJSDUDH-ZOYWYXQUSA-N	536.672	6.575	30	50	KKEA	
CCOC(=O)COc1cc(Br)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2188879	NKTKSWJTMQXXHW-GDLZYMKVSA-N	564.476	6.862	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1cccs1	2859535	DURPVPUQLOUAGC-GOSISDBHSA-N	533.517	5.780	30	50	KKEA	
CCN(CC)c1nc(N/N=C/c2c[nH]nc2-c2ccc(F)cc2)nc(Nc2cc(Cl)ccc2OC)n1	8846478	AKHWWMWYJIGXNV-CCVNUDIWSA-N	509.977	5.099	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1	9993423	MZOPZCHZUNTRSM-FTBPSBKWSA-N	524.013	5.063	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O	19881038	ZJNRULCCWZBPKR-SKCUWOTOSA-N	503.595	5.181	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	59626449	CEKMQVFCXGHDIJ-HJWYETAXSA-N	531.565	5.696	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100552486	CBXJKTCYDLGVPJ-LGGPFLRQSA-N	532.011	6.463	30	50	KKEA	
CCCCCCCCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCCCCCCCC)C(=S)N(CCCCCCCCCC)C2=O)C(=O)N(CCCCCCCCCC)C1=S	150343893	PXRLNZXPUUPVIB-HEFFKOSUSA-N	885.423	13.559	30	50	KKEA	in-vitro
FC(F)C(F)(F)COP1(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=N1	150349223	WAVNXLRSYAMQNY-UHFFFAOYSA-N	921.231	11.341	30	50	KKEA	in-vitro
COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)S/C2=N\c2cccc(C(F)(F)F)c2)cc1	150376387	HDCPOGITHWSPDO-MHUXBQRRSA-N	628.019	7.085	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Br)ccc2OC)cc1OC	150467871	XUEDUGYOMRAVLH-APYJYERMSA-N	648.550	6.459	30	50	KKEA	
Fc1c(F)c(F)c([Si](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	169818522	PVEYHXXYHXDHBS-UHFFFAOYSA-N	696.310	5.846	30	50	KKEA	
C=C([C@H]1C(=O)OC[C@@H]1C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831802	RXYQLQPRULXDNC-ZMJOZHCMSA-N	545.425	6.291	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2cccc(-c3nccs3)c2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443508	XGYFHRFUYHMDQU-JNLVHAMFSA-N	749.238	6.732	30	50	KKEA	
CCCCCCCC[C@H](CCCCCC)COc1cc(C=O)c(OC[C@H](CCCCCC)CCCCCCCC)cc1C=O	1857795602	GPYQZWKAYHPBRF-TYHGNQNSSA-N	614.996	12.744	30	50	KKEA	
COc1cc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/CCSC)ccc1OCc1ccc(Cl)cc1Cl	1875320494	RITBHMLONWCCRI-XLDOUJGZSA-N	629.591	6.588	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(F)cc2)cc1OC	647980	YYJNCXIYHAURDF-WTYVLRPYSA-N	505.586	5.690	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)sc2c1CCCCC2	2088444	KIGFTAGJKTXBQX-FUHWJXTLSA-N	519.980	6.651	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccccc1OC)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191788	OYCIWYKVZVMBSR-SHACYNPGSA-N	523.577	5.053	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	2776587	RCAPHQIPWLXLDA-NBGIEHNGSA-N	510.428	5.390	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	5919062	PDAYZJYLJWAXEU-QHCPKHFHSA-N	566.632	5.135	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85588275	AGTPCXBHIGMTEU-NREGDSCDSA-N	788.057	11.062	30	50	KKEA	endogenous,in-man
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(Br)cc2)nc1C	97971005	CEBSPPRAJLXWHM-SANMLTNESA-N	647.547	7.061	30	50	KKEA	
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC	100503654	VSZCJVIEISRCQF-UHFFFAOYSA-N	653.086	12.737	30	50	KKEA	
CCCCCCCCCCCCCCCCNc1c(Cc2ccccc2)c(C)c(C#N)c2nc3ccccc3n12	100721424	WQOLVHMCJKZTFC-UHFFFAOYSA-N	536.808	10.152	30	50	KKEA	
COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]3CC(C)C)[C@H](CC(C)C)CN1CC2	111078875	ROCDXPADLYVOGR-JRULRQNBSA-N	630.874	7.149	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1ccc(OC)cc1	217673884	YUFTXJZDUDGNRJ-DVHCVUMVSA-N	537.584	5.745	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	1848443632	KGRMPAZZOSBBBA-VVAAENSZSA-N	525.217	10.195	30	50	KKEA	
C=CCOCC1(C(=O)N[C@@H]2CN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(F)cc4)c3)CC(C)(C)C2)CCN(C(=O)OC(C)(C)C)CC1	1875294106	ABGIOWYRPCRBIH-LJAQVGFWSA-N	761.357	6.437	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1202074	RCYREOWYMTYXMJ-OOWIMERYSA-N	523.629	5.851	30	50	KKEA	
Cn1c(=O)c2c(nc(Oc3cccc([C@H]4Nc5ccc6ccccc6c5C5=C4C(=O)CC(C)(C)C5)c3)n2C)n(C)c1=O	1218916	VNSBNIGRADCGRT-HHHXNRCGSA-N	561.642	5.226	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2758315	SVCBOIXULVRIHT-URAOTHONSA-N	576.476	6.870	30	50	KKEA	
COc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)cc1	2794860	VQCNFOFWLIFOPR-UHFFFAOYSA-N	503.627	7.688	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067753	BEVGCUSZNHEMSK-PIKZIKFNSA-N	508.058	6.690	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OC(C)C	4636416	LCLRKFIIKFDANZ-PMERELPUSA-N	534.612	6.748	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	6858466	WBYCUETVRCXUPE-UHFFFAOYSA-N	745.986	8.930	30	50	KKEA	
N=C1O[C@H](c2ccccc2Cl)C(=N\Nc2cccc3ccccc23)/C1=N/Nc1cccc2ccccc12	25585344	YFTAZFZTWDKELA-JXYWBRAFSA-N	503.993	7.631	30	50	KKEA	
O=[N+]([O-])c1ccc(Nc2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)cc1	95100403	NTBUAJUAUPVZRX-UHFFFAOYSA-N	653.224	7.373	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccccc1	100564808	NAVVCAFGVXOQBK-QRRWFCJLSA-N	563.694	7.122	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	100650559	SUVHLSGGZRPDHU-MHZLTWQESA-N	558.476	6.879	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OC)cc2)cc1	100680981	CPFBUAZHAKTDQY-QHCPKHFHSA-N	550.633	5.599	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	100873095	ORRPOYCBXYPDOV-GIBOGKFOSA-N	617.925	10.005	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1	101022846	AGZVXEICESGNBJ-UHFFFAOYSA-N	628.897	9.288	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457714	MKHIVYJSBDUFCO-UZGIXAGNSA-N	692.259	8.011	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150460574	OGZWQOFRWNQHLP-NBXYUPGTSA-N	689.831	7.887	30	50	KKEA	
CC(C)=CCC1=C(O)[C@@]2(C(=O)c3ccccc3)C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)C2(C)C)C1=O	154872330	NXZAENPZCAUREW-RFQWPUQQSA-N	502.695	7.921	30	50	KKEA	
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O	218067414	RPRNFROWKKRXAS-LPGPRXSPSA-N	528.557	5.725	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)OC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1	675050358	DBJHTXCHHHRDDB-UNHJHCJJSA-N	751.108	10.585	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccsc1	1123316	DBSVHYMFSKJTGX-WTYVLRPYSA-N	530.646	5.774	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1	1213227	NQXVDAUQUDEQGR-DEOSSOPVSA-N	510.974	5.604	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl	2927085	JMTIVDWDQSEGIT-IQGLISFBSA-N	500.422	5.935	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1	8413218	HLYIOLBXWMWQFF-OAQYLSRUSA-N	500.824	5.740	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC	32793028	NEZDNQCXEZDCBI-WJOKGBTCSA-N	635.864	8.936	30	50	KKEA	endogenous,in-man
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)Nc1ccccc1I	53355993	VJFOPIZQMPHXSF-UHFFFAOYSA-N	571.440	6.823	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1	59895741	WROGXQSRNUVXKM-XMMPIXPASA-N	561.388	5.678	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	96095277	OVRJLLUJKRFEBG-UUWRZZSWSA-O	678.953	9.683	30	50	KKEA	in-vitro
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	100574834	ISIFQGNQYPHJJI-ACSYHNTCSA-N	610.545	6.800	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150401360	YMVLZIVZGIELPG-HMILPKGGSA-N	646.600	6.229	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445233	CIXDOCCDZHMTLZ-QMNXYOJKSA-N	654.741	6.556	30	50	KKEA	
CCCCCCCCCC[C@@H]1CSC2=C(SC(=C3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4-c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])S2)S1	150463887	WTECGCDXBSZCAM-GOSISDBHSA-N	676.820	10.003	30	50	KKEA	
N/C(Nc1cccc2ccccc12)=[S+]/C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(I)cc1	150598541	FWDZXHMZHIBVTQ-WMMMYUQOSA-N	627.444	5.318	30	50	KKEA	
O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@H](C(=O)c3ccccc3)N2C=C1)c1ccccc1	245240463	UGAKWIOOXYVLFF-XDZVQPMWSA-N	542.513	5.083	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253499613	LILFVFNXCKTUBS-KFMLYZHJSA-N	506.840	10.258	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	254816325	GKLODRKAVQZDTM-HNZSIELSSA-N	597.025	12.929	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	409414543	WXDLBYTWLXNNTA-UVZKHETDSA-N	524.874	10.588	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(Br)cc4)c3)c2C#N)C1	1427435	WPXIHYNIIXIHRQ-CQSZACIVSA-N	530.469	5.560	30	50	KKEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc(OC)c1OC	18244274	CRJHXFPNGHDAIO-QFIPXVFZSA-N	504.505	5.418	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	20157769	LXMCPZUMZWAMTA-QKNIWELYSA-N	521.657	6.969	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1C	34107292	LHYPNDQTFUDNPW-OVVQPSECSA-N	523.683	6.814	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	59183211	URNSYNGKOXMMAW-BHVANESWSA-N	634.902	9.526	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1I)C(Cl)(Cl)Cl	97950758	LLYXHCQPFMRXEE-OAQYLSRUSA-N	575.790	8.217	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1	100559263	CHOIIYMVGMMRQX-BTYSJIOQSA-N	558.472	6.563	30	50	KKEA	
CCCCCCCCCCCCCC[C@@H](C(=O)O)[n+]1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1	100698150	RJQIZRZNXCEPBH-DHUJRADRSA-O	584.821	9.321	30	50	KKEA	
COc1ccccc1NC(=O)c1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1-c1ccc(OC)c(OC)c1	150419080	ZWPRJWKFQQIRIM-UHFFFAOYSA-N	647.551	6.700	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)c(Br)c3N2)cc1	169683093	GGRKOBNKNQEBMI-MFMILTCTSA-N	636.538	7.651	30	50	KKEA	
COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]3CC(C)C)[C@@H](CC(C)C)CN1CC2	217561946	ROCDXPADLYVOGR-BJNRMGGSSA-N	630.874	7.149	30	50	KKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@@]6(C)CC[C@@]5(C)[C@@]4(C)CC[C@H]3C(C)(C)C2=O)cc1	257349758	QXRPSLNMUAFPCB-FMFUVZIXSA-N	544.864	10.015	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	261492960	QZXMUPATKGLZAP-XKGVSHRKSA-N	917.228	6.377	30	50	KKEA	biogenic
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O	720665	IQQYFMUEUBWVGS-LFPIHBKWSA-N	511.441	6.594	30	50	KKEA	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)nnc1-c1ccncc1	949873	RUQVTQALOFGOPD-UHFFFAOYSA-N	551.019	5.976	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	2063200	JEZHOUJSKOKRBI-SUYBVONHSA-N	523.629	5.817	30	50	KKEA	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191806	LMGFFYYMPQXCSU-VOIUYBSRSA-N	507.578	5.434	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2544422	TXAQZRRCQZLWQW-KBVAKVRCSA-N	564.450	6.752	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C)cc4)c3C#N)c3ccccc3n2)c1	2789323	XZOBREBBDUQVLQ-UHFFFAOYSA-N	503.627	7.770	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	102192955	IYCYEZLMOLRFAN-KFRNXGTHSA-N	643.947	5.827	30	50	KKEA	
Cc1ccccc1/N=C/c1cc(Cc2ccc(OC(=O)c3ccccc3)c(/C=N/c3ccccc3C)c2)ccc1OC(=O)c1ccccc1	150352053	LEAGKLFQZDMLGZ-LAWFDDFESA-N	642.755	9.834	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445863	OFGLHEMHLKWAMY-FZIYRNTBSA-N	632.163	6.998	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2ccc(OCC)cc2)C(=O)Nc2ccc(OCC)cc2)cc1C	150656792	QGSVCWYRMJZDEI-UHFFFAOYSA-N	642.756	7.871	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@@H](c3ccc(Cl)cc3)C(C)C)C(=O)[C@@]12C	253414406	XKFANHBDNWFFMU-ICXSUPDSSA-N	538.040	5.642	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCC1=CCCCC1	253502039	YLDXDJDYDUJIIP-IAEJQSSVSA-N	553.740	5.149	30	50	KKEA	biogenic
CC(=N/CCCCCC/N=C(C)/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F)/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F	820390563	JHUATZPCLHEBJX-UUSCZCLTSA-N	754.368	8.193	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	1082037	IPVJOMVZTVREBL-FWUCURJTSA-N	558.074	6.505	30	50	KKEA	
CCOc1c(I)cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2188098	QDTDSHKTKOMJBV-SANMLTNESA-N	553.440	7.161	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2775694	SPOJOFQGLUDWLZ-GKVSMKOHSA-N	546.447	5.649	30	50	KKEA	
Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl	2905545	FQOXHXGDAKQFDI-GOSISDBHSA-N	501.892	5.220	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	5355317	FCROLXKIGZLPOW-XMMPIXPASA-N	580.659	5.526	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1c[nH]nc1-c1ccc(Br)cc1	5917796	GUBBQWZFDJUSAG-UHFFFAOYSA-N	570.531	7.729	30	50	KKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)c1	8846522	ZTPYXHMSKICKHL-HHHXNRCGSA-N	513.590	6.215	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770173	UTTMAJAPPIIIAN-XRHLQHRESA-N	516.550	5.171	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(Br)cc1	19804630	MACYDBKOMWIUJE-XMMPIXPASA-N	516.391	5.770	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	85433138	NRJAVPSFFCBXDT-HUESYALOSA-O	791.169	12.804	30	50	KKEA	endogenous,investigational
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	100494092	NYDLOCKCVISJKK-LPZHWFHXSA-N	648.070	12.078	30	50	KKEA	in-vitro
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	100838598	NTABRPFJWVCRSX-SWKFRHMKSA-N	575.844	8.834	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccc([C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@H]3C=C)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	250447762	QUIOWIWSMQWLNP-YTBXWEHASA-N	821.034	9.632	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	252679304	KNVVNPTUMKQDSI-OAUWKDCQSA-N	587.761	5.909	30	50	KKEA	biogenic
COC(=O)C1=C(C(=O)OC)[C@@H]2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=C(C(C)=O)C1	254798569	VJQPERZKHQJDQQ-DYONLUQSSA-N	524.654	5.039	30	50	KKEA	
C#CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)ccc1OC	888089326	VNBIEVQQPFSNIA-LISFELLLSA-N	608.043	5.229	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC	1501017147	RJWLLIFFQHKRDB-USYZEHPZSA-N	956.253	10.646	30	50	KKEA	
CCCCCCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNCCCCCCCCCCCC	1875251924	UKYBUXSJFZZGFR-GOGZTAQTSA-N	516.852	5.451	30	50	KKEA	
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccccc21	6142302	CLZVNQOVXJMEBJ-HRUVHEBESA-N	511.727	5.937	30	50	KKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21	100658516	WYLWVAFQHRTVIF-UHFFFAOYSA-N	518.466	7.236	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(C)cc1	100693447	BCLZXYAPMHGUCZ-SANMLTNESA-N	569.079	8.843	30	50	KKEA	
CCCCCCCCCCCCSc1cc(SCCCCCCCCCCCC)c([N+](=O)[O-])cc1C#N	101014832	HTJJFKVIGYYALJ-UHFFFAOYSA-N	548.903	11.493	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	101129222	DZWOFZQUXKZNLT-KMBIYUNPSA-N	581.477	5.540	30	50	KKEA	
CCOC(=O)/C=C1\C[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C(C)(C)C1=O	137171843	SUNGIAGTTRIRSA-KIKFXLECSA-N	524.786	7.545	30	50	KKEA	
C=C([C@H](C(=O)OC)[C@@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831862	OVNJQSKDRVEPDR-KDXNINDHSA-N	681.666	7.218	30	50	KKEA	
C=C[C@H](Cc1c2ccccc2cc2ccccc12)O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CCN1C[C@@H]2C=C	238730440	JLHIGLVWIHBWSL-LTUAFCOQSA-N	524.708	8.293	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)N(C)C[C@@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C	253504048	ACCZPKBWXZLDOB-BXBKVFPJSA-N	613.887	6.491	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442925	OWXMICHNAKSGDV-SNQYJWPFSA-N	681.138	5.046	30	50	KKEA	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CC2)C[C@@H]1CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)ccc1Cl	1875295274	WDJMVDOUYUHNPT-FYBSXPHGSA-N	701.286	5.700	30	50	KKEA	
O=C1OCCN1c1ccc(-c2cs/c(=N\c3ccccc3F)n2/N=C/c2ccc(Br)cc2Oc2cccc(Cl)c2)cc1	1875320720	WCXAIFKSRPCIEP-ASQCWGKRSA-N	663.956	8.635	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1	2370094	LVJQFXSPPSCDQV-IMRQLAEWSA-N	523.683	6.814	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1OC	5431956	UMNQDRFZNBAWBB-QNLPTKCRSA-N	551.687	6.079	30	50	KKEA	
O=C(/C=C/c1ccc(Br)s1)c1cncc(C(=O)/C=C/c2ccc(Br)s2)c1	25693869	SGCXXNMUGOAFLC-IJIVKGSJSA-N	509.244	6.522	30	50	KKEA	
O=[N+]([O-])c1ccc(/C=N/c2cccc(Nc3nc(N4CCOCC4)nc(N(c4ccccc4)c4ccccc4)n3)c2)cc1	68572904	SOASBKPGDZZVIX-GZZLJNBRSA-N	572.629	6.580	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC	85810573	BFTGWUUHOMAGPO-PGUFJCEWSA-N	596.978	11.177	30	50	KKEA	endogenous,in-man
CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC	100056641	JMYBRXSQFQZFFB-UHFFFAOYSA-N	540.826	8.874	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(F)cc2)cc1	100674873	LBRVAJWPIMGXTK-DEOSSOPVSA-N	566.651	6.365	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(OC)c(OC)c1	239433540	XXJFTXQYOOHVJZ-FEPJPAMPSA-N	614.533	6.187	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	245229374	WBRFQFHUEUBXFN-IRPXJGOYSA-N	598.526	7.724	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCC)CCCCCCCCC(=O)O	575598523	KARVIOOFYPUCOA-UUWRZZSWSA-N	566.952	12.116	30	50	KKEA	in-vitro
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018175	GQEQPMYLTJEVQU-MLEHEHHZSA-N	707.994	5.992	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492443	MGUKBGMXAHYHQC-KKFBSZHJSA-N	546.708	5.061	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492446	MGUKBGMXAHYHQC-XEGDSHLUSA-N	546.708	5.061	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2ccc(F)cc2F)N(Cc2ccccc2)C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1Br	2325834509	MHJAOYMXJBYXCN-AREMUKBSSA-N	611.483	6.835	30	50	KKEA	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(C)c(C)c3)c2c1=O	1895515	SGBYDYHFCZMNMH-UHFFFAOYSA-N	535.691	6.024	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccccc1C	2860886	MWGIKSOTGXIGEQ-UHFFFAOYSA-N	518.424	5.392	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8450859	GZCRGCDQYGNXMM-NRUKRWIHSA-N	523.633	7.384	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O	78938914	GHQQYDSARXURNG-SSEXGKCCSA-O	666.854	7.578	30	50	KKEA	in-vitro
[N-]=[N+]=NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100168583	GYAWTXGPAGMMFQ-UHFFFAOYSA-N	503.156	7.086	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	100557153	ZGURNGYTFRSYSI-UZTOHYMASA-N	572.123	6.024	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1cc(OC)ccc1OC	150398266	QOVIRWIFXYQBLG-BVDVFXSASA-N	734.960	10.859	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1	150439746	OGQOSLZHSITRKY-SZYGQJGOSA-N	693.803	7.206	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O	253501900	KQKIBPHENIYGEF-BPLADBQMSA-N	741.990	5.238	30	50	KKEA	
CCCCCCCCCCOC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	253531082	GBZGWSBLYQDGKR-JFCXEDLUSA-N	587.011	12.407	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2cccc(C)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	1772491121	QTVVOIBACOUVOE-HXSQUXRHSA-N	840.967	7.177	30	50	KKEA	
CCN=C(NCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1)N1C[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C1	2325836740	UELGKOUHBYNIJZ-AOMKIAJQSA-N	600.385	6.859	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	718147	CUZCICFXLCZOFG-QJWGWKRISA-N	542.632	6.032	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	2105919	GLRGSIKCQPPOFR-AREMUKBSSA-N	528.020	6.234	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cs1	8406582	CHIPZQNVZDWZNZ-HXUWFJFHSA-N	580.342	6.254	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC	59587124	GBVIOVMRLAXHNM-KRXBEKAOSA-N	588.520	5.612	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1	97966999	AUVIIXVRGQVNCQ-MUUNZHRXSA-N	567.513	6.801	30	50	KKEA	
CCCC1(C)C(=O)/C=C\C(=O)C(C)(CCC)C(=O)/C=C\C(=O)C(C)(CCC)C(=O)/C=C\C(=O)C(C)(CCC)C(=O)/C=C\C1=O	100661499	DRBPVBXBMYBVRY-WLYXFYDPSA-N	608.772	6.003	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	100701557	RKTPESRLLUFWJE-QFIPXVFZSA-N	523.014	7.795	30	50	KKEA	
Cc1ccc(S(=O)(=O)OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](COS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1	150656152	UWKYJUWMVCYLNX-HPYHLGIWSA-N	892.957	7.008	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F	230033351	ICEAWUPVSUAFDB-NIJXNBFTSA-N	605.644	5.323	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	725423979	MUQBXENBHQWWAY-SDOSYGGKSA-N	762.346	15.805	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccccc1	668387	NBVUHIKOEUQLGQ-MUUNZHRXSA-N	574.475	6.038	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	2851035	KJPQWQSXKLCULA-JOCHJYFZSA-N	566.942	6.591	30	50	KKEA	
C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl	2859656	XLLTUJDLDRPYHZ-OAQYLSRUSA-N	500.024	5.835	30	50	KKEA	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc6ccccc56)c(OC)c4)c(=O)n32)cc1	8424325	NZZXUJCBKAZYBS-KOHOJCOXSA-N	716.597	6.178	30	50	KKEA	
C=CCn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1ccc(Cl)c(Cl)c1	8867253	QUBRFFFEEKHCAF-UHFFFAOYSA-N	505.430	7.098	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(CC)cc2)cc1C	9019243	YMJNLLRXTZBXHH-MUUNZHRXSA-N	520.670	5.037	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@H](c3cccc(Br)c3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1	17308337	ZUVLWCQARMCGPA-GSDHBNRESA-N	510.391	5.742	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC	43278681	LPHUUVMLQFHHQG-AREMUKBSSA-O	510.717	6.729	30	50	KKEA	in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C	97969053	WXPSUKSXZMXJDP-AREMUKBSSA-N	561.506	5.637	30	50	KKEA	
CCOc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)cc(I)c1OCc1cccc2ccccc12	150345671	YMUQKGRTDLOOSX-AUVKWULOSA-N	726.636	9.235	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1	150402619	XNRBAOVDCKYMTJ-DUDAOGGISA-N	709.353	11.496	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150441376	MBTWBXNHEUVLFF-JRPXNJEYSA-N	652.969	7.191	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150472922	OWWMOXSWGKUWEZ-ONQGDUAMSA-N	633.723	6.546	30	50	KKEA	
CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C	150482603	QLAGUNFOVHEFHM-VXGBXAGGSA-N	661.412	6.147	30	50	KKEA	
CC1=C(c2ccccc2)[C@]2(c3ccccc3)[C@@]3(C)C(=O)[C@@](C)(C(c4ccccc4)=C3c3ccccc3)[C@@]2(C)C1=O	169415574	NBMUMLNUVRPNNO-SIMZDOAPSA-N	520.672	8.207	30	50	KKEA	
CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21	170157523	SHZXKQJLRLVYGP-UHFFFAOYSA-N	502.313	6.158	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCc1ccc(/N=N/c2ccc(CCCC)cc2)cc1	1501017173	YLXGVJCCZLVXAT-OYLVPQITSA-N	605.908	9.863	30	50	KKEA	
C=CCOCC1(C(=O)N2CCC[C@@]3(NC(=O)c4cc(S(=O)(=O)N(CC=C)c5ccccc5)ccc4Cl)CCC[C@@H]23)CCN(C(=O)OC(C)(C)C)CC1	1776005033	YOHZMTWCBTXSJO-GDYKHXCGSA-N	755.378	6.585	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	649396	SNVASHWPXMFTJZ-DEOSSOPVSA-N	546.845	5.831	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	2860408	XDFTYIUWTNVBMD-YKGWIAGDSA-N	553.615	5.921	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4112656	QHYXCHWZBFOCMQ-DFHRPNOPSA-N	508.058	6.690	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C	8816827	KQEIQBAZGKNQKI-HSZRJFAPSA-N	515.448	5.076	30	50	KKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OC)C3=CC[C@]12C)C(C)C	28654718	WMPHZBWMRPCPKN-XNVOKYKKSA-N	512.731	6.885	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	85661526	FTJPDYTXORWVLU-UHFFFAOYSA-N	591.150	16.630	30	50	KKEA	
FC(F)(Br)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Br	95697027	MYPXRCQEBQPETF-UHFFFAOYSA-N	507.847	5.298	30	50	KKEA	in-vitro
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(CC)cc3)c3cc(C)ccc3n2)cc1	98050378	FUWYHICZFVWEAA-UHFFFAOYSA-N	507.674	8.325	30	50	KKEA	
CCCCCCCCCCCCCCCC[n+]1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1	100697950	CPMNSJHLKUNRDT-UHFFFAOYSA-N	554.839	10.085	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4cccs4)nn3c2=O)cc1C	101125044	QKCIOJOUYDORMB-LFVJCYFKSA-N	523.643	5.153	30	50	KKEA	
O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc(C(=O)/C=C/c2c3ccccc3cc3ccccc23)cc1	102311498	VZFIUAFFXORRFQ-MBALSZOMSA-N	538.646	10.092	30	50	KKEA	
O=C(/C=C/C(=O)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150342569	TYMGDYKDZSSLJM-ONEGZZNKSA-N	956.540	11.133	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1	150439712	UCYRZWYTLNYIBE-UGQRDJPYSA-N	691.831	7.758	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150646613	FUBXRVMGHIJQFM-HKBQPEDESA-N	685.799	8.102	30	50	KKEA	
CCCCCCN(CCCCCC)C1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	254555275	GTJPHZMORIYVET-RLSJMTHGSA-N	879.101	7.421	30	50	KKEA	biogenic
COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3OC)C5=O)o2)c1	263584862	BPZPCUHKKBSPLO-RJNBOEKGSA-N	580.545	5.586	30	50	KKEA	biogenic
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCc5cccnc5)c3)CC(=O)O4)C2=O)cc1	263586094	PYFNTDJRJMDQKQ-UYGYWOSUSA-N	533.536	5.504	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1501017142	QFPQHJPAWCNJAS-RRXAXYFVSA-O	965.368	13.496	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461084	TULDWSLHSPHYAQ-WKRVVKTRSA-N	554.643	5.727	30	50	KKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542763	CMSVQMHVAQZSBA-UVHMKAGCSA-N	522.841	6.585	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OCC)nc2scc(-c3ccccc3)c2c1=O	8432467	LVTATXQALQQYTA-UHFFFAOYSA-N	617.774	6.956	30	50	KKEA	
C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OC	8443627	JGGUJBLTVVIFET-RQZCQDPDSA-N	506.194	5.591	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1	97966743	IKUGMHWMCTWTHB-SANMLTNESA-N	571.512	5.093	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97977057	SDIGOCOORRIHRV-KRWDZBQOSA-N	578.775	6.531	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97977067	HOLRDMUGDOIBSU-KRWDZBQOSA-N	521.769	7.233	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC	150339120	JCABVIFDXFFRMT-PLOGQBHYSA-N	702.995	12.114	30	50	KKEA	
C/C(=N\N(c1ccccc1)c1c(C(=O)N2CC(=O)Nc3ccccc32)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Br)cc1	150373417	UPSCHPIICYBHMI-KCSSXMTESA-N	629.427	6.427	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1	150409767	AOELLSRNDQRGSZ-IIMAJNMQSA-N	634.523	6.156	30	50	KKEA	
O=C1C(Nc2cccc(C(F)(F)F)c2)=C(n2nnc3ccccc32)C(=O)C(Nc2cccc(C(F)(F)F)c2)=C1n1nnc2ccccc21	150426507	VFJGNXHCSQSLKK-UHFFFAOYSA-N	660.538	6.627	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150458489	NCJXTFSZHJPPNU-WSOTVMCUSA-N	677.848	8.502	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cc1COc1ccc(F)cc1F	169620005	RBVUIWVCLSYSBF-NDJRJYBZSA-N	544.642	7.589	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccc(Cl)c(Cl)c3)N4)c2C#N)C1	226284751	RTWCOTOMJPDXRE-LNHNDHHWSA-N	596.506	8.187	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1	245228886	IEWBOEQRYQJVCO-ZQBSIFDSSA-N	658.578	7.742	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1	253413305	ULCZRHCJQDJKTA-KPISKDHLSA-N	508.526	5.967	30	50	KKEA	biogenic
O=C(C[C@H]1S/C(=N/c2ccccc2-c2ccccc2)N(CCS(=O)(=O)c2ccc(F)cc2)C1=O)Nc1cccc(C(F)(F)F)c1	2325874293	HDWRZFSDYAOOKI-RBUJZUCOSA-N	655.695	6.946	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(F)cc2)cc1OC	647975	YYJNCXIYHAURDF-PIIWDFAUSA-N	505.586	5.690	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461082	VLFWGPCPJUMCRI-UDNBHOFDSA-N	568.670	6.117	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	2731666	FCAUSICTNCICAB-IBVKSMDESA-N	512.071	6.007	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl	2927082	JMTIVDWDQSEGIT-CJAUYULYSA-N	500.422	5.935	30	50	KKEA	
COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4065534	IZHBWZBKHCKFGO-BZQUYTCOSA-N	525.830	6.796	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	8414971	NZCCEYRIOMNUCB-VKGTZQKMSA-N	500.545	5.974	30	50	KKEA	
COc1cc(OC)c([C@@H]2C(C(=O)Nc3nc4ccc(Br)cc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	8450312	HPFKHRYZZNRWFX-RUZDIDTESA-N	612.546	6.327	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(Cn3cnc4ccccc43)c(C)s2)C2=C(CCCC2=O)N1	12372420	AAPPSJBFSJRODP-GDLZYMKVSA-N	508.647	6.061	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411755	HJLYAAVAPLNEFT-PPHZAIPVSA-N	502.611	6.286	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2	59706322	ZZEZBNKOVMGPCS-OOOSNSGVSA-N	551.683	6.632	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	59706425	FSVQCVWFXBYEQK-UZTOHYMASA-N	600.506	5.503	30	50	KKEA	
Oc1ccccc1/C=N/c1cccc(Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1	68572903	XBMKTPLFGJKNBC-GZZLJNBRSA-N	543.631	6.378	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@H](c2ccccc2)/C1=C1\C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1	73242928	HKQMVEYJUSCHJQ-MROSZDHPSA-N	616.760	10.238	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@@H](c3cccs3)C[C@H]4C(F)(F)F)c2C#N)C1	109103036	TWVSMEQLFCYRLJ-ZXIHIIQKSA-N	570.460	6.678	30	50	KKEA	
Cc1cccc(C)c1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C\Nc3c(C)cccc3C)C(=O)C(O)=C4C(C)C)c(O)c21	150473898	YWJYSUBSSNQNNW-QXLZFTBOSA-N	724.898	10.537	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3Br)CC(=O)O4)C2=O)c(OC)c1OC	253414605	XYLSEYPXBVCITO-WCEBZYJUSA-N	537.362	5.532	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	253503092	DUFLDRKJKWPJLH-CYPWFSRKSA-N	570.771	5.692	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254738668	JGXWCDPVBXRRGK-ARRVLRIISA-N	885.020	6.624	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	409413879	LUWMKIRDWVRJIY-YWODNBHRSA-N	535.651	9.401	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	1857526101	KQKIBPHENIYGEF-RGYKDTKGSA-N	741.990	5.238	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	19798686	PVTKLYMWOWPFFV-RQQMDJRQSA-N	518.868	7.350	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC	19830907	AKAYTSNDHHNYMC-DOUBQNQPSA-N	510.030	6.061	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	68576231	GJXLGRVQUNDZER-MWLCHTKSSA-N	601.209	6.506	30	50	KKEA	
CCCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100681075	CNXJNVFZKQZUSS-MUUNZHRXSA-N	636.767	7.168	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	150384807	IKGRKXISYLAKAJ-UHFFFAOYSA-N	735.276	16.497	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	150649861	VJLLLMIZEJJZTE-UHRGMFHESA-N	700.055	7.387	30	50	KKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	169777441	VFAUDWWINUHAET-BNKYSVCDSA-N	547.007	5.799	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253533733	QLSKKZPCPDCUDT-WWNAUXKISA-N	573.734	5.820	30	50	KKEA	biogenic
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]2CC[C@]13C	257348689	HZLYNDPBZTUNLK-GSFJYBOBSA-N	520.798	8.711	30	50	KKEA	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)Cc2ccccc21	1875295141	RQTAKFYPBAKITE-JSOSNVBQSA-N	711.256	6.533	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC	1461036	DFMSLPVAIIUQKG-JCOAXYOVSA-N	554.643	5.721	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	4111895	USTWDZSWAPFALD-AYWVHJORSA-N	528.048	6.632	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O	8214639	ZXCIEWBDUAPBJF-MUUNZHRXSA-O	552.754	7.036	30	50	KKEA	in-vitro
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(CC)cc2)nc1C	16805435	ISOKLQWNVCJHKE-OAQYLSRUSA-N	508.571	5.421	30	50	KKEA	
C=C(C)Cn1c(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1SCc1ccccc1	19368302	FFINYQVDRRLOSY-UHFFFAOYSA-N	523.750	6.096	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCC[C@@H](c2ccccc2)[C@@H]2CC[C@@]3(CCCO3)[C@@]3(CCCO3)C2=O)cc1	43763038	DBZRILPBXJYMDR-ZSLRCHCDSA-N	512.668	5.342	30	50	KKEA	
CCCCCCCN(C)C(=O)[C@@H](C)C(=O)NCCCCCCCCNC(=O)[C@H](C)C(=O)N(C)CCCCCCC	100654027	UTFJQHTUZRJEKD-NSOVKSMOSA-N	566.872	5.689	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccccc1O	150386533	ILDRBWILVNXPIH-LBLSPRKJSA-N	690.907	10.548	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC=O	150388030	QPFURWIKEOKTMK-UHFFFAOYSA-N	793.312	16.038	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150460578	OGZWQOFRWNQHLP-NNZNMFTDSA-N	689.831	7.887	30	50	KKEA	
CCCCCCOC(=O)C[N+](CC)(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[N+](CC)(CC)CC(=O)OCCCCCC)ccc1-2	150469847	BRGXWJMCBATDQK-UHFFFAOYSA-N	696.970	7.616	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1I	150481603	XCTRDSDCLNGCQB-XXMKCSCWSA-N	734.422	6.154	30	50	KKEA	
O=[P@@](c1ccccc1)([C@@H]1OB(c2ccccc2)Oc2ccccc21)[C@H]1OB(c2ccccc2)Oc2ccccc21	239331300	KLGUKOVEQCBAOX-GMYMZCHMSA-N	542.145	5.681	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	253531241	RJECHNNFRHZQKU-PKWAKVRRSA-N	651.117	13.977	30	50	KKEA	in-man
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1(CNC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(OC)cc3)ccc2Cl)CCCC1	1875294237	OFHHEZIFOAOZLX-GDLZYMKVSA-N	689.275	5.748	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC	867319	AKWOXFZBZVQYNZ-IVCQMTBJSA-N	512.484	5.760	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Br)cc1OC	1181975	ZXGZRUNIFWRNBD-SOKVYYICSA-N	505.412	6.446	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2801502	JIKZQIGUGFJSML-WINIVTDRSA-N	510.461	7.231	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4067506	QFFUMWYJDFGFQK-NPMXOYFQSA-N	546.845	5.741	30	50	KKEA	biogenic,in-vitro
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	8444083	IVIVMMAVNODBNU-SXSCYYOBSA-N	570.733	8.747	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cnc3ccccc3n2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	18168430	ONYGMHGHIJVWRP-JRPXNJEYSA-N	501.590	5.334	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)ccc1OCC(C)C	97966926	VEOWAUVBMDIDNQ-AREMUKBSSA-N	571.512	5.093	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97977061	WMGHZALJFSPQOB-KRWDZBQOSA-N	521.769	7.233	30	50	KKEA	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150467662	QTWKMCUUIUGIDG-WGGXKBPPSA-N	637.739	6.780	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	217604028	AVSMAZUAQICSRL-NIJXNBFTSA-N	536.694	5.308	30	50	KKEA	
C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1	253372723	GIZBBBVZUSIZLB-JXFTZBDYSA-N	553.618	5.628	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253498938	BCBXQCAEFQEDQZ-OPRYXQAESA-N	584.838	7.984	30	50	KKEA	biogenic
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CON=C3C=C[C@@]4(C)C(=C3)CC[C@@H]3[C@@H]4CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)c2c1	253533605	OAYWHZMJOWQING-VLZVQMPQSA-N	589.733	5.396	30	50	KKEA	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2C[C@H](C)N(C(=O)C(C)(C)CC=C)C2)c1	1875294515	HTWUWGPHYQQISY-FPOVZHCZSA-N	578.562	5.696	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1	627226	BCLSTSGIZJSSAG-DEOSSOPVSA-N	510.428	5.805	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)nc2sc3c(c2c1=O)CCC3	628607	ATFQKUWTULOTRK-UHFFFAOYSA-N	505.665	5.524	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	690289	VSBOCUSBQMPYBY-WINIVTDRSA-N	520.526	6.845	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1	861292	FVKCASZTZHJZDS-NRUKRWIHSA-N	553.655	5.860	30	50	KKEA	
CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191754	YCQSUDSCCJQALK-MYYSRTQBSA-N	542.023	6.088	30	50	KKEA	
CCCCCCCCCCCCOP(OCCCCCCCCCCCC)OCCCCCCCCCCCC	6921180	IVIIAEVMQHEPAY-UHFFFAOYSA-N	586.967	14.026	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1O	8383347	LGHDLELDAYNHID-DEOSSOPVSA-N	589.626	6.213	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCc1ccccc1	8397518	TYNAOQGUBCXQDM-NJZRLIGZSA-N	523.641	6.029	30	50	KKEA	
CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC	60164452	RQPWVAXZWDTDPH-UHFFFAOYSA-N	537.038	13.196	30	50	KKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	97950721	LKZFPNGWSQUFIK-OAHLLOKOSA-N	550.721	5.751	30	50	KKEA	
CCCCCCCCCCC1(CCCCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21	100010790	RLYANTSRYXOALQ-UHFFFAOYSA-N	604.555	12.540	30	50	KKEA	in-vitro
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)SC1=S	100839996	OSRIHDTWJYJOPM-MEFGMAGPSA-N	533.763	7.890	30	50	KKEA	
O=C1C=CC(=O)c2c1c1ccc3ccc(Br)cc3c1c1c2ccc2ccc(Br)cc21	101094085	SSIOOQRXAIPWRZ-UHFFFAOYSA-N	516.188	7.760	30	50	KKEA	
CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/c2cc(I)cc(I)c2O)cc1	101216133	QPVMFAFZXGTRLS-LSHDLFTRSA-N	604.255	5.328	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	195919506	GSHCNPAEDNETGJ-JVMSVGNUSA-N	815.191	13.400	30	50	KKEA	
C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@@H]12	253503757	VXHGZMADPGKYHA-LFRZOMNRSA-N	556.831	9.080	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253533121	APYIVIUDKTVWSJ-DKIFETAVSA-N	548.724	5.902	30	50	KKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	649343	SUYMSZKXIWLCBM-DEOSSOPVSA-N	501.501	5.434	30	50	KKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	708842	HOMBNCIAELSWOR-QWXGXRTQSA-N	523.814	6.811	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1-c1ccco1	1260869	MMYAJEQVAHSHQR-UHFFFAOYSA-N	577.096	5.742	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1	1461077	GHMDXZNDOATLDF-URAOTHONSA-N	540.616	5.418	30	50	KKEA	
N=C1O[C@H](c2ccco2)C(=N/N(c2ccccc2)c2ccccc2)/C1=N/N(c1ccccc1)c1ccccc1	102308491	FWNBMUCFILRHFE-VICIFFHGSA-N	511.585	7.717	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	150483953	BRRRBTNURPYFBV-UHFFFAOYSA-N	776.677	13.355	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1ccc([Si](C)(C)C)cc1)c1ccc([Si](C)(C)C)cc1	169818382	RZAGGXBFCOJSBU-UHFFFAOYSA-N	665.328	12.182	30	50	KKEA	
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1OC	217617762	LBRJLXKPXIYOQQ-SFHVURJKSA-N	530.529	5.284	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	248262974	XIZUREWRCCOBEC-OWWCKCFISA-N	602.441	5.690	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCN(C(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cl	1776004980	VHAZFSVUGGZCOO-URNDWHGUSA-N	719.732	6.689	30	50	KKEA	
C=CCCC[C@H](C(=O)NC[C@@H]1CCCCN1C(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2OC)ccc1Cl)c1ccccc1	1875294500	UJZINJVDWOTVHP-JDXGNMNLSA-N	664.268	6.981	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	666842	SGQWEAFHYMBTET-WBBHLRKXSA-N	539.628	5.817	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccc(F)cc2)cc1	718143	SWQHCHPDOJCYLR-KCEHZKJRSA-N	540.635	6.889	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	1178699	HDPIVSMPIGAEOR-IIMAJNMQSA-N	500.042	6.717	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2	1461038	IYIWESNIDAWOCX-JIYROHSKSA-N	552.671	6.411	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2Br)c1	2105750	WKNBGAOVJCFZIZ-AREMUKBSSA-N	554.481	6.204	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)cc1	2543175	RHBYRPBKLBDVDP-LGJNPRDNSA-N	504.395	5.550	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	4546252	VQUJTJJNPHDQSI-YEYVXWEJSA-N	515.609	6.028	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O	8437556	OPVZUEPSMJNLOM-QEJMHMKOSA-N	674.941	11.070	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCOCCCO[P@](=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O	14141521	WXJFKKQWPMNTIM-VWLOTQADSA-N	561.701	5.251	30	50	KKEA	investigational
C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)nnc1-c1ccc(OC)c(OC)c1	59627284	YJXLKQHGWWKOHZ-UHFFFAOYSA-N	575.638	5.945	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O	97967229	OEMNEIBEDHJJEO-SSEXGKCCSA-N	558.675	5.598	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O	97967230	OEMNEIBEDHJJEO-PMERELPUSA-N	558.675	5.598	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2OC(C)C)cc1	100553849	XLUUKDLKKYWMFT-OOOSNSGVSA-N	551.683	6.630	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	100701559	ZVNBSARXXYNUEB-HSZRJFAPSA-N	537.041	8.103	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)OC2=C(C(=O)C[C@H](c4ccc(OC)cc4)C2)[C@H]3c2ccc(OC)c(OC)c2)cc1	239439969	ZZCRFSRWDJCLQI-KDEUXFTKSA-N	566.650	6.636	30	50	KKEA	biogenic
COC(=O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccccc1	252679963	UDTIWETZANRPHP-BZZLHQRASA-N	534.697	5.558	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc3c(cc2Cl)OCO3)cc1	708074	NKGFUFPEMNDYQE-DNOBIOAJSA-N	524.013	5.638	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	1189196	VUFUHKILPSQTCU-AREMUKBSSA-N	518.009	5.836	30	50	KKEA	biogenic
COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	2863499	BOBMWIWKXWBDMO-MUUNZHRXSA-N	560.569	5.050	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	8836676	SEXSWBQPTIBYIW-FQEVSTJZSA-N	510.999	5.798	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731496	VEPTYOXCFBHRHX-NDEPHWFRSA-N	508.549	5.887	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547988	HKEGNEQQDFIFLJ-IBVKSMDESA-N	503.524	6.101	30	50	KKEA	
O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1	100055216	NPVNQDOACCVHCF-DUPRQXJUSA-N	529.459	7.382	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	100553103	CSENIHBGMSCXSP-DNOBIOAJSA-N	584.463	5.128	30	50	KKEA	
COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n1Cc1ccccc1	102408805	XSVSPDRLWHABSN-UHFFFAOYSA-N	562.626	5.451	30	50	KKEA	
CCCCCCCCCCCCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCCCCCCCCCCCC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	150348837	XCAZCFDCJHGAIT-UHFFFAOYSA-N	755.056	12.585	30	50	KKEA	
F[C@H](OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163816071	NOCLWIPRQIWFMR-AJJIXENSSA-N	784.100	9.164	30	50	KKEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC[C@H](CC(=O)O)c1ccccc1	253502077	ZXUPZKALWACUFH-OHKUGLODSA-N	720.904	5.193	30	50	KKEA	biogenic
C=CCC[C@H](CC(C)C)C(=O)N[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)CC2(CCC2)C1	1875295512	ZWYCCCXCMVZQIA-IAPPQJPRSA-N	626.263	6.851	30	50	KKEA	
CCCCCCCCN=C1N=C2C(C)=CC=CN2C(=O)C1=Cc1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	2082945780	NYZVFFUYCRZXLJ-GOSISDBHSA-N	548.756	5.201	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc1	2578206	YPABWEUJSGRIAL-UHFFFAOYSA-N	558.516	8.525	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(N(C)C)cc1	4788226	NWEYUORBMKDAQU-JPQMRUPTSA-N	567.686	5.779	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	60124174	PBIYEBPNYDHBDF-BHVANESWSA-N	611.029	11.110	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1C	101130065	IDAYUKCHZNLAKM-VFCFBJKWSA-N	537.710	6.856	30	50	KKEA	
Oc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12	150342136	PGXMYJSTCAQJBY-UHFFFAOYSA-N	710.514	12.480	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150470496	SHOWNIFECWAEIA-TXTDGAROSA-N	664.205	7.450	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC	214498376	YWKYRFUPKVVPAH-IBZYRLJDSA-N	889.485	18.545	30	50	KKEA	endogenous,in-man
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(OCc4nccn4C)cc2)CC(=O)O3)C1=O	263585440	INVOBXJQXRQFFE-JOODZBNRSA-N	508.530	5.065	30	50	KKEA	biogenic
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018180	GQEQPMYLTJEVQU-UORCPDEOSA-N	707.994	5.992	30	50	KKEA	
COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(=NC(=O)COc4ccc(C(C)(C)C)cc4)nc3O)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	2332900288	JRJMGDLRRSEUHM-CJHPJEMDSA-N	950.083	8.992	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(F)cc2)cc1OC	9598319	CNAJNCWVRIMXPK-YKGWIAGDSA-N	526.608	6.152	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC	32838459	IHCVKHJRABJBRO-DGKVBLMESA-N	713.978	10.605	30	50	KKEA	in-vitro
COc1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572888	CVCNFNJPPYYAOH-UHFFFAOYSA-N	534.257	5.368	30	50	KKEA	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	95671326	QFGDWFOPCLTGAL-UHFFFAOYSA-N	566.173	6.342	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1	150435780	JMKZGBZYOJWNMA-KFLIVHAJSA-N	728.248	7.859	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150453784	PFKKDRXKPJAABF-LXIOPLLASA-N	637.508	6.121	30	50	KKEA	
CC1(C)OB(c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)OC1(C)C	219695505	XVOQIMZHMJQJEC-UHFFFAOYSA-N	529.081	6.981	30	50	KKEA	
CCc1ccccc1N1CN=C2N(C1)C(=S)[C@@]1(C#N)CN(c3ccccc3CC)C[C@@]2(C#N)[C@H]1c1ccccc1OC	245256340	PHIHYJLAFBYBSJ-RDKKHIPBSA-N	574.754	5.920	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)c(OC)c1OC	253412144	QAAWBJSSEBRCQF-ZMIIAFDNSA-N	620.654	6.326	30	50	KKEA	biogenic
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cs1	713946	SPLGWACRTRRFJC-FQEVSTJZSA-N	546.443	5.399	30	50	KKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccc(OC(C)C)cc2)cc1	718129	RWAYGMISOWDGPF-RBBQXQBVSA-N	538.644	6.548	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccc3c(c2)OCO3)cc1	1431230	YTEBPSZIPLMKRH-NGOKVRLYSA-N	529.614	5.590	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCC)cc1	2771796	WLAIWROOYCCGMP-DFHRPNOPSA-N	505.611	5.035	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2926089	KEOQLGGCWKLDDA-NFQMXDRXSA-N	510.461	7.231	30	50	KKEA	
CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1	6717453	KIHYPELVXPAIDH-HNSNBQBZSA-N	516.604	6.773	30	50	KKEA	investigational
CCCCCCCCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1	8426379	BNEBBTHARUXVOS-UHFFFAOYSA-N	554.845	8.134	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C	9185673	DDFLZMDHMYDWMN-JOCHJYFZSA-N	518.591	5.203	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	16729903	UCDSTHJBBOJQSA-YWEHKCAJSA-N	537.653	5.666	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	97969536	VGZMDPAGXGHGCR-SANMLTNESA-N	561.506	5.637	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	98050395	GHQKALYPFGWGPK-AVRWGWEMSA-N	536.669	7.057	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100556675	RJMIAGVDWNDBHJ-ZOYWYXQUSA-N	537.656	6.458	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	100701568	PYPWVJZXJKEMJK-QFIPXVFZSA-N	539.013	7.495	30	50	KKEA	
COc1ccc(/N=C/c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(/C=N/c5ccc(OC)cc5)cc4)c([N+](=O)[O-])c3)cc2)cc1	150348478	ASULOODLKWSGOT-ZFKGKTMKSA-N	629.625	7.552	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	150567331	YMYQEDCYNANIPI-LHIUSTRQSA-N	728.109	8.167	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	217660579	ISIAAVCDCSSISB-DIBPYXDISA-N	597.636	5.763	30	50	KKEA	
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@@]12C	252441469	WXFMGCVRGSIXOB-WNNRAOOBSA-N	560.772	5.451	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	1772492199	UBZJGEIINGIMGY-YFRJBYNOSA-N	543.789	5.911	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OC)c(Br)c2)cc1	861167	BRDGIIVAXMLQKB-RUZDIDTESA-N	540.454	5.814	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1	1816590	ZRLXGPRLDRFWKQ-MYYYXRDXSA-N	572.477	6.090	30	50	KKEA	
CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21	3933534	DSEJCLDJIFTPPH-FMIVXFBMSA-N	510.682	5.558	30	50	KKEA	in-vitro
CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	4067816	RKNJSWMVVBCSJN-AVRWGWEMSA-N	556.453	5.105	30	50	KKEA	biogenic,in-vitro
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	24116240	BFCQSMJGXRPFGN-HHHXNRCGSA-N	504.627	5.045	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C	24334106	RRJMXPFBWBFDDW-MHZLTWQESA-N	500.595	5.326	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5ccc(Br)o5)nc4c3Br)c2C#N)C1	33355559	IVBNDNBKMPZZSG-LLVKDONJSA-N	671.337	7.870	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3cccs3)CC2=O)N1	35913037	PHSLRZRIHKCIII-JVAFGIKQSA-N	507.652	5.619	30	50	KKEA	
O=c1nc(-c2ccc(Br)cc2)n(Cc2ccccc2)c(=S)n1/C(=N/Cc1ccccc1)c1ccc(Br)cc1	150411955	YVLXLWPEHMOGEM-MUGXBBEHSA-N	646.408	7.510	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150480663	ISIQXNWITAGHAT-TXTDGAROSA-N	698.650	7.960	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	150567324	YMYQEDCYNANIPI-PMEBJLJYSA-N	728.109	8.167	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	229971265	ZACVYXWOPHVPDR-DCEDVJGZSA-N	558.458	5.716	30	50	KKEA	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441375	SOOCNOSNEVGYEV-WJQRVMHFSA-N	537.741	6.202	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261519063	IVKFRZJXXGDYJH-PCFWTCKJSA-N	873.115	8.779	30	50	KKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccc(Cl)nc3)c1)=C2	263586997	AVJGKRZFDWVVHV-UHFFFAOYSA-N	570.827	5.199	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	861263	LJODMNJPEYYMHO-YJNPBZNESA-N	595.692	6.167	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	1422870	XXBRCQBGNVBHRO-HVETUWLQSA-N	562.515	6.549	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	2726830	PLMOUZGSXLWMOV-QHCPKHFHSA-N	556.453	5.527	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	4788176	IPTMHZIJYBNUBZ-SFRLIIPVSA-N	579.741	6.859	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccnc1	8846350	SGFYSGLIADLYHD-HPMVVLTCSA-N	521.705	7.860	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccc([N+](=O)[O-])c1	18107018	WWLRNSANICBSJO-MUUNZHRXSA-N	515.997	6.634	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	24081184	SKACISXSJOBTPT-HHHXNRCGSA-N	506.643	5.269	30	50	KKEA	
COc1ccc(NC(=O)COc2ccccc2C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1	59616704	AKUABKGMPOEYSP-UHFFFAOYSA-N	542.676	6.028	30	50	KKEA	
C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1	59617272	IGHWDVCZZMJYQH-UHFFFAOYSA-N	588.806	5.174	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	100838899	DOEGMSJFNAQAEH-SWKFRHMKSA-N	567.780	8.290	30	50	KKEA	
Oc1ccc(Cc2ccc(O)c(/N=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2)cc1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	150351362	IAQPEFZWIDFNAM-RMFMLIEOSA-N	676.383	11.323	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C	150424764	GBPUHCCXKPGCJX-YSJQHINGSA-N	740.731	8.911	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150463184	IJVXLJJBEOTLQE-QJGFIUGVSA-N	645.778	7.344	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1	150662670	WPXBYZPPNWYIEK-KJYTXNCISA-N	669.096	6.895	30	50	KKEA	
CCCCCCCCOc1c2cc([Sn](C)(C)C)sc2c(OCCCCCCCC)c2cc([Sn](C)(C)C)sc12	170022414	CDHNVAGJGMNTLW-UHFFFAOYSA-N	772.338	10.685	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC	218244177	VQADGGHNXABKOV-VIBFQTAGSA-N	714.082	7.777	30	50	KKEA	
C[C@H](OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1CC3	257350295	WDFQMBJDBZUZNP-VTCVYGMESA-N	540.700	7.360	30	50	KKEA	
COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc1OC	263586234	ROWLWFTYJLWEMB-HCLBYLHQSA-N	511.530	5.261	30	50	KKEA	
N#Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	18115370	VUORRXOQXFTQMI-IIMAJNMQSA-N	509.537	5.463	30	50	KKEA	
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)/N=C(\O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]	94303099	HPLNQCPCUACXLM-PGUFJCEWSA-N	813.446	8.455	30	50	KKEA	in-vivo
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	97950930	IXVVXDDMBHXOTC-QFIPXVFZSA-N	568.011	7.785	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1	97971019	YGUQMPGYUPUWJU-YTTGMZPUSA-N	582.741	6.172	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1	100215250	ZNXZYHGPPFBJDB-XMMPIXPASA-N	580.862	6.432	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100677754	YRCLGOLPILCAQU-VWLOTQADSA-N	596.677	6.436	30	50	KKEA	
FC(F)(F)C(OS(OC(c1ccccc1)(C(F)(F)F)C(F)(F)F)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F	150343072	RMIBJVUYNZSLSD-UHFFFAOYSA-N	672.531	10.813	30	50	KKEA	in-vitro
N#Cc1c(/N=C/c2cc(I)cc(I)c2O)oc(-c2ccccc2)c1-c1ccccc1	150354095	FAFIAPJBANAHHW-CCVNUDIWSA-N	616.196	7.151	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	169692362	CDVSWBGQMNVOKN-DNKZPPIMSA-N	549.689	5.175	30	50	KKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)c2C#N)C1	220970181	IIGFXHVVOLPJCY-OAHLLOKOSA-N	500.093	6.330	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccc(Cl)c(Cl)c1	245228683	CEZWFUSDFUFGIB-FYXBOCDISA-N	753.509	10.948	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]12C	257349589	PDQICVUSZAAKRF-FFEXZTFKSA-N	522.770	7.435	30	50	KKEA	
Cn1c(=N/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)sc2ccccc21	261490493	CEFSZIBYBDHHRC-LZZYVFFMSA-N	518.671	7.125	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cc(OC)c(O)c(OC)c2)CC1	299779889	AUXCXXAJEZRPIB-UHFFFAOYSA-N	515.079	5.512	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	685944635	YFVDUDAZODGQST-UHFFFAOYSA-N	814.195	15.931	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1	888090802	VOBDBVXMMCXYIN-YLSNGXRRSA-N	694.133	5.985	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461081	VLFWGPCPJUMCRI-JPQMRUPTSA-N	568.670	6.117	30	50	KKEA	
C=CCc1ccccc1OCCOc1c(I)cc(/C=C2/SC(=S)N(C)C2=O)cc1OC	59824076	KBDCIXJBYBEZAW-XSFVSMFZSA-N	567.470	5.317	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C	97969052	WXPSUKSXZMXJDP-SANMLTNESA-N	561.506	5.637	30	50	KKEA	
O=P(OCC(F)(F)F)(OCC(F)(F)F)O[C@H](c1ccccc1)C(Cl)(Cl)C(F)(F)F	100293429	AUNLMCZCNWMIKE-SECBINFHSA-N	503.081	6.746	30	50	KKEA	
CN(/N=C\c1ccc(Br)cc1)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	100398032	GDKKLDIGFHBJMV-YUMHPJSZSA-N	522.244	6.806	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	100559337	MGZSQHBGHWAAHA-CHJDUVSTSA-N	560.046	6.038	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C	118918007	ZMWGTNHAGAIBGN-OKKWZOGKSA-N	520.798	10.209	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC	150445469	XTVCFUUUUOBNOQ-AHPONGEQSA-N	644.746	7.060	30	50	KKEA	
CCCCCCCCCCCC[Si](c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1	169818471	XRZGXJXOKUKLGQ-UHFFFAOYSA-N	532.071	9.038	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	257350629	YVMVXZTYVCDORC-CAZPEBRHSA-N	556.853	8.657	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OCc2cccnc2)c1	888089719	AYWOZHPXQWKABF-CZQDDWNMSA-N	608.043	5.413	30	50	KKEA	
C#CC[C@@H](CN(C(=O)c1ccn(CC2CC2)c1C)[C@@H](C(=O)Nc1ccc(F)cc1)c1cn2c(F)cccc2n1)C1CC1	2325839262	NMNOFGMXCWKCHH-QXNWPYRLSA-N	569.656	6.004	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]3c2cccnc2)cc1	718156	MGPZATPNNPHAPT-WYOOIXGGSA-N	591.664	6.330	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	2881858	AGAJPFUKOJGMFB-OAQYLSRUSA-N	528.476	5.085	30	50	KKEA	
NC(=S)N/N=C(/C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccc(Br)cc2)cc1	4015166	LQGAGIHLQFSHML-LXSQCAMCSA-N	598.522	6.688	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C)cc2)cc1C	5355465	UKDHYFXGXGGTPC-HSZRJFAPSA-N	534.634	5.817	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	20149729	KYNXMUCTYHCXFX-COYUYZSTSA-N	510.030	6.148	30	50	KKEA	biogenic,in-vitro
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	59844525	HCHAZMKINHPORA-BBXQPJIDSA-N	534.565	5.035	30	50	KKEA	
C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	95681627	PUCOLQDJAFBFDR-UHFFFAOYSA-N	600.187	7.089	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(CC)cc2)cc1	100680259	MNYDDVNGEBQEQH-HSZRJFAPSA-N	534.634	5.762	30	50	KKEA	
CCCCCCCCCCOc1ccc(C(=O)NC[C@H]2CCC[C@H](CNC(=O)c3ccc(OCCCCCCCCCC)cc3)C2)cc1	100727827	QOUVTRRKNBDAHD-ZPGRZCPFSA-N	663.000	10.692	30	50	KKEA	
Nc1nc(Cl)nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1	107273431	XICRCGPUOMBRIX-UHFFFAOYSA-N	571.750	6.639	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150435649	IZMFDJIOYIIQEF-VDKPZLLLSA-N	653.156	7.877	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCc1ccc(I)cc1	150465998	UIWOGPYHOQQBRD-VFLNYLIXSA-N	635.300	6.199	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1	218056814	UDVLJOHQJUTRBO-UAWDSHSBSA-N	578.617	6.391	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	245228694	CPICIMAOYNHTNT-FNKBUZRESA-N	667.416	9.031	30	50	KKEA	
COc1cc([C@@H]2[C@@H]3C(=O)N(C4=C(C(C)=O)[C@@H]5CC[C@H](C(C)(C)C)C[C@@H]5S4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	245246841	PPZVANFLPNETLR-JPSQIQITSA-N	635.739	5.837	30	50	KKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[C@@H](c5ccc(F)cc5)[C@@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12	253387654	PFHSYTOKTREZFF-VVLQBWLUSA-N	561.694	6.353	30	50	KKEA	biogenic
CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C	306146285	DUUSFCFZBREELS-JDEKNILFSA-O	769.122	12.382	30	50	KKEA	
COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cn(CCC#N)nc3-c3cccc([N+](=O)[O-])c3)n2)cc1OC	1875351080	KHAYCWXJZGDBSH-IBGZPJMESA-N	528.550	5.003	30	50	KKEA	
CC1(C)O[C@@H]1Cc1ccc2c3c([nH]c2c1)[C@]1(C)[C@H](CC[C@@]2(O)[C@@]1(C)CC=C1O[C@@H]4[C@@H](O[C@H]([C@@H]5OC5(C)C)OC4(C)C)[C@H]4O[C@]142)C3	2332918141	JAJILCBSFVONOC-YVMHYHJISA-N	617.783	5.371	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	797894	UWNSODAXIAXQBH-XMMPIXPASA-N	546.963	5.577	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	1463458	JXOZWJOKZSUEJT-DEOSSOPVSA-N	558.587	6.343	30	50	KKEA	
Cc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2c2ccc(C)cc2)cc1	1750680	FGYWOXOOGUNVHJ-IJODWYDQSA-N	504.409	6.197	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2757890	DXEKSZWLLQBCMR-DWXRJYCRSA-N	558.096	5.721	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2772024	AMPMLRVCRRPTHO-DJUQAAIZSA-N	523.585	5.399	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C\c3cc(Br)cc(Br)c3O)cc2)[C@H]1c1ccccc1	4577868	NSSMEGKABSENDU-USSLSWMJSA-N	574.272	7.769	30	50	KKEA	
COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1	98209625	YCLIWTLPTXAGPQ-UHFFFAOYSA-N	530.456	5.190	30	50	KKEA	in-vitro
CCCCCCCCCCC/C(=N/N=C(/CCCCCCCCCCC)c1cc(Cl)ccc1O)c1cc(Cl)ccc1O	102302290	UXWADWRORGSQHG-LYDIVBJWSA-N	617.746	12.440	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C[C@@]3(C)C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@@H]2CC[C@]3(C)O)CCO1	253534116	ZKLSMMQOZBNCNB-WNSMPJNWSA-N	556.744	5.014	30	50	KKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]12C	257357646	PDQICVUSZAAKRF-RVPKJGNMSA-N	522.770	7.435	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@]4(C)[C@H]3CC[C@]12C	1772493136	OHKMMRFDDARHMY-SNFWXKFASA-N	526.718	5.534	30	50	KKEA	
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@H](c2ccc(C(C)C)cc2)N2CCCCC2)cc1	1775975032	BJNTWEMKSQXSPT-PGUFJCEWSA-N	598.860	9.804	30	50	KKEA	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H]2CC3(CC3)CN2C(=O)CC(C)(C)CC=C)c1	1875295203	SZYOGBWLGJCGKV-QHCPKHFHSA-N	614.208	5.833	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	666847	SGQWEAFHYMBTET-XJFCNFDWSA-N	539.628	5.817	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2775444	DMNUYMYOIGUVBY-XDHUDOTRSA-N	504.841	6.962	30	50	KKEA	
N#Cc1c(N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2	3066909	RPUQUYISZWORHI-KRWDZBQOSA-N	507.668	5.799	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8398384	XLHMXEXLSMBUGU-UHFFFAOYSA-N	555.789	6.635	30	50	KKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	70451073	RWIALJIVPUCERT-ROLXBSRMSA-N	526.758	7.107	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC	97944279	BJXXCOMGRRCAGN-XPWSMXQVSA-N	665.053	11.119	30	50	KKEA	
CCCCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118920810	BNRZTAGSLUXWEY-DBCRZABCSA-N	613.093	13.646	30	50	KKEA	biogenic
O=C(NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150410764	BMICQKRPAHMBEP-UHFFFAOYSA-N	994.293	10.408	30	50	KKEA	
C=C([C@H](CO)C[C@@H](O)C[C@H](C)CC/C=C(\C)COCc1ccc(OC)cc1)[Sn](C)(C)C	169832343	MKDXMRIYNUWHSM-VGFGFTERSA-N	539.345	5.758	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	253537586	RJECHNNFRHZQKU-SYLOOIFLSA-N	651.117	13.977	30	50	KKEA	biogenic
Cc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc4c(c3)OCCO4)C5=O)c(O)nc2c1	263586489	UYSCWXUNRJQVFV-VPCUTTBHSA-N	507.498	5.077	30	50	KKEA	biogenic
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492585	SXYJPNIYEIALIO-MNHGXANCSA-N	506.662	5.184	30	50	KKEA	
CC(=NCCCCCC/N=C(C)/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F)/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F	1857666370	JHUATZPCLHEBJX-GKFIXBKISA-N	754.368	8.193	30	50	KKEA	
C[C@H](OC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	1875353047	VIKSWAOMIGXNME-INIZCTEOSA-N	566.477	6.087	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2cccs2)cc1OC	719048	PGJNQOIPYBMJNZ-GDJIYFAZSA-N	500.620	6.076	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	1429719	YVQKVLFLQHQBKL-CBZJRKILSA-N	518.610	5.905	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc3c(c2)OCO3)cc1	2026082	RFCLQVBUSCFZLL-WOPWWUTRSA-N	517.625	7.815	30	50	KKEA	
C=CCn1c(=O)/c(=C\C=C2/C=CN(CC)c3ccccc32)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC	4013456	BAFXUZNYSUCUTI-HYKQLWBBSA-N	600.833	6.845	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OCc3ccccc3)cc2)cc1	4064843	ULBHKGVKJGMYAV-HPMVVLTCSA-N	502.614	7.254	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1COc1ccc(C#N)cc1	8440491	ARFCYWWTTNMIKS-JCVFDAPQSA-N	596.687	6.541	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(Br)s1	12384439	KQQBRDRELLYQJW-AREMUKBSSA-N	521.480	6.896	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(O)cc2)cc1OC	18084627	AIHSZONOIAHCDV-YKGWIAGDSA-N	524.617	5.718	30	50	KKEA	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCc1ccccc1[N+](=O)[O-]	49711240	OAHXGKFFZFLLDP-ZCTHSVRISA-N	562.590	6.301	30	50	KKEA	
O=C(N1CCCCC1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576202	NAAVGJAQOMZPSW-VXNVDRBHSA-N	563.204	5.872	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	85552536	JFISYPWOVQNHLS-VJYDLUETSA-N	859.415	17.541	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC	97972504	LHCZDUCPSRJDJT-WUFINQPMSA-N	610.766	6.770	30	50	KKEA	in-vitro
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1coc2ccccc2c1=O	100550632	NTRWZYNDDHPIKG-MNAQKMTRSA-N	592.648	5.819	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	100559865	RWVLEFFZKFVDDP-PBBNMVCDSA-N	536.068	6.595	30	50	KKEA	
C=C([C@@H](COCc1ccc(OC)cc1)C[C@H](O)C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831786	GHDPUHRMSWCUMN-BTAQILFHSA-N	669.608	8.094	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226073758	XUALLDIAIIKNEC-JGCGQSQUSA-N	528.700	7.897	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596104	MFKRUWCHPDAXRF-QWYDNCELSA-N	696.149	5.356	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596374	PSWXYGGAORRYLJ-PNQTZSNMSA-N	676.122	5.734	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016464	XIBQVFRCUJZPTP-TUHUGWOESA-N	943.099	8.954	30	50	KKEA	
C#CCCCC(=O)NCCO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	1501017097	CEDLNKDKIYHUOE-RRHRGVEJSA-N	786.085	11.457	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCc3ccc(Cl)cc3Oc3ccc(F)c(Cl)c3)NC[C@H]3CCCCO3)CC2)ccc1[N+](=O)[O-]	1875320188	KJKLPJPGMJXCBS-AREMUKBSSA-N	660.574	7.069	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	708166	ZZISXLNUWTZCRV-XHCCPWGMSA-N	584.507	6.123	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cn(Cc2ccc(Cl)cc2)c2ccccc12	2188568	OREQNSPAFLLDAI-XIFFEERXSA-N	517.072	8.806	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1	2774620	PZVNRLFAXIEVKY-IBVKSMDESA-N	512.071	6.007	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1OC	4082335	BSHFYTWAZOXKIQ-FEERPNRMSA-N	562.666	7.271	30	50	KKEA	
Cc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	8455742	ONDJKFDKJMMEOH-DWXRJYCRSA-N	510.943	7.111	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	10013632	ACQJMEUNXXSJCC-PIIWDFAUSA-N	512.581	5.843	30	50	KKEA	
C=CCOc1ccccc1CN1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1	12243690	XLTUWLHYOAEQAP-VWNXMTODSA-N	516.692	5.938	30	50	KKEA	
C=CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cc(-c2ccccc2)nc2ccccc12	20161332	YAPVAZGQLGIJFT-UHFFFAOYSA-N	517.683	7.762	30	50	KKEA	
CC#Cc1ccc2c(c1)C(CC[C@H](C)CCCC(C)C)(CC[C@H](C)CCCC(C)C)c1cc(C#CC)ccc1-2	71775082	ZNUBKBKYSFWKMS-ROJLCIKYSA-N	522.861	11.181	30	50	KKEA	
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC	94437913	YSFFAUPDXKTJMR-DIPNUNPCSA-N	720.026	11.277	30	50	KKEA	in-vitro,metabolite
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2OCc2ccccc2)cc1	100572029	LZLPVLHJCAXHIX-WLMPYFOXSA-N	615.726	7.258	30	50	KKEA	
CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCCCC)s2)s1	138788702	FNBJFRKUEAGVGH-UHFFFAOYSA-N	554.956	12.740	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(F)cc5)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150457915	OYVLFCJSEYMCOG-NBXYUPGTSA-N	665.768	7.498	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1OC	263586859	YYEAZTNQKQJBNS-VLZFXTDASA-N	525.513	5.023	30	50	KKEA	biogenic
CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1	1501018242	MMCQXCRWMJXWLQ-UHFFFAOYSA-N	826.871	15.273	30	50	KKEA	
C=CCNS(=O)(=O)c1cc(C(=O)N[C@@H](CNC(=O)C2(CC=C)CCCCC2)c2ccc3ccccc3c2)ccc1F	1875295132	RMFZUTXJVLKQCL-NDEPHWFRSA-N	577.722	5.557	30	50	KKEA	
CCn1cc(/N=C2\S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2CCCc2nc(C)cs2)cn1	1875353532	WTPAFUZRTREJEW-YBMZVYAVSA-N	561.531	5.024	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	647237	JTISBAXSJKDXLT-WENCNXQZSA-N	527.577	5.923	30	50	KKEA	
CN(C)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	718109	UGZFCRYLVXODPS-ROTAYESASA-N	544.051	6.171	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	1202605	LQIXZGMQNMHKER-QAZDYGKNSA-N	510.030	6.061	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC	1427280	DPRVUXBHNBYQCX-QYBDOPJKSA-N	500.620	5.766	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)c(C#N)c1-c1ccc(F)cc1	2108247	GIZKRZSWFGNDLS-UHFFFAOYSA-N	535.644	8.237	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2OC)cc1	4064398	ZWDJBEVMVWMRJZ-SOKVYYICSA-N	505.412	6.446	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	5357045	IAICEXZNVAXQLI-XMMPIXPASA-N	578.643	5.302	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	5919188	IXMZWLOGYMLAOV-DEOSSOPVSA-N	564.660	5.907	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(OC)c(OC)c2)cc1	9012090	MEZMNOLDGUIJQP-QHCPKHFHSA-N	513.468	5.514	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC	38143154	KTJPWDKOKGANNX-SANMLTNESA-O	537.743	6.219	30	50	KKEA	in-vitro
CCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCCCCCCCCC)ccc1-2	95725720	HNOJXYSJJAHNSA-UHFFFAOYSA-N	618.906	7.736	30	50	KKEA	biogenic
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1	97966897	DGXCQHQFGBQNHU-DHUJRADRSA-N	618.730	6.667	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445307	XQWYNSVFGAVIIY-WGGXKBPPSA-N	656.713	6.003	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2cccc(Br)c2)cc1OC	150540071	DJLNLXLYWJWGCZ-HHHXNRCGSA-N	674.598	7.546	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)N5CCCCCC5)CC[C@]4(C)CC[C@]23C)C1(C)C	252428102	PWBAWFYUOJVDSJ-SIVZZQMXSA-N	593.893	8.301	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502026	YKZBFGQDLNMSMA-QWFXSARQSA-N	585.745	5.068	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1	263618899	WBOQXYUYHINMOC-HSUGSQAUSA-N	709.241	15.762	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492530	YXLFXJKRSACMAD-HYRBCUBHSA-N	508.659	5.087	30	50	KKEA	
CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1C(=O)Nc1ccccc1	2325809557	IVIZDMWCJUPQSO-CEUYOYMZSA-N	544.651	6.696	30	50	KKEA	
N#Cc1ccc(N2CCN(C(=O)c3cc(/C=C/c4cccs4)nc4ccc(Br)cc34)CC2)nc1	2325850733	GHYDNYZAWFSQOH-AATRIKPKSA-N	530.451	5.458	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	1070894	OMDDYQPXXBPWPU-WRGVRERRSA-N	599.640	5.635	30	50	KKEA	
COc1ccc(Br)cc1/C=N/N1C(=O)c2ccccc2N[C@H]1c1cc(Br)ccc1OC	2746829	XVAZZPYEKGUESQ-XFBJJFJZSA-N	545.231	5.829	30	50	KKEA	
CCCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3cc(Br)ccc3n2)cc1	2789280	SFLCFELDFLOBQN-UHFFFAOYSA-N	558.545	8.461	30	50	KKEA	
C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	28701758	QLYKJCMUNUWAGO-GAJHUEQPSA-N	515.963	6.314	30	50	KKEA	investigational
CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	59706370	HQFQZOTVWDDPPX-HVIPQOSHSA-N	537.656	6.241	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	85552424	MVGFIPNJBNBHNC-HVFXMTMESA-N	726.093	7.943	30	50	KKEA	endogenous,in-man
CCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCC)cc3)cc2)cc1	97950572	IRUYTBNMLHDIBP-UHFFFAOYSA-N	602.812	10.384	30	50	KKEA	
CCCCCCCCCCCCCCCCCCSc1ccccc1N/N=C/c1ccc([N+](=O)[O-])cc1	100853218	FRCRTPWMBFCYAE-QVAGMWBUSA-N	525.803	10.394	30	50	KKEA	
CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)NC3=Nc4[nH]c5ccccc5c4[C@H](c4ccccc4)N3)cc2)cc1	104919845	AHKVSCWYUFMCSF-FUGGPRTCSA-N	548.672	5.643	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150645106	JVFYCQMVHMBBCS-DFXMODJXSA-N	697.611	5.597	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150646616	AWFITIJUTFEUSA-MGBGTMOVSA-N	711.862	8.361	30	50	KKEA	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	253597595	LDPSLHPYNJXLBU-PLSMBRKPSA-N	560.797	6.288	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCc2csc(C)n2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596460	SYOVBYFSGVEBAB-YMRMIJDXSA-N	643.114	5.062	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccccc2C(=O)O)o1	888090275	PLRNAFVZQQKPQC-YLVLETGVSA-N	610.999	5.397	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12	1501015220	DTKFNXTYJHMTOP-UETYIDDPSA-N	674.904	8.302	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525121	LHYSLMYPHSEIKW-LGSXGUQVSA-N	548.852	10.085	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1	2757738	FZZJGPHRKRWPML-RXFWQSSRSA-N	512.071	6.007	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2F)c(C)c1	5919055	NFYUGKOCLDNTME-JOCHJYFZSA-N	538.597	5.647	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	14944123	PBBRGZRGOTWYMG-SWYRRKHMSA-N	516.575	5.367	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731248	CPHJGLUPRZFWHY-MUUNZHRXSA-N	524.548	5.587	30	50	KKEA	
COc1ccc(NC(=O)COc2ccc(C3C4=C(CC(C)(C)CC4=O)N(C)C4=C3C(=O)CC(C)(C)C4)cc2OC)cc1	59616693	ZFTXUHOJKPJUDA-UHFFFAOYSA-N	572.702	6.037	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	59706364	HQFQZOTVWDDPPX-XYFQYJLHSA-N	537.656	6.241	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150338991	ITYHVANGBZMQML-USPQDPRMSA-N	954.086	9.356	30	50	KKEA	endogenous,in-man
O=C1/C(=N/Nc2c(Br)cc(Br)cc2Br)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	150399941	XSNSDBBXWVAUMS-LHLOQNFPSA-N	622.071	6.101	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150438527	JMDYYXMNXJJJTR-GDLZYMKVSA-N	692.844	8.216	30	50	KKEA	
COc1cc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	150510626	MEIXASUKSHTRNG-UHFFFAOYSA-N	630.391	7.965	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)C(=O)[C@@]12C	253401719	FUTLMKGYKRXYNO-UDKXPFRISA-N	584.547	5.089	30	50	KKEA	biogenic
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O	253410447	NJCPIIGKFBJCCQ-RWFYVVHNSA-N	558.583	5.733	30	50	KKEA	biogenic
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@@H](n4cnc5c(O)nc(NC(=O)C(C)C)nc54)O[C@H]3CO)O2)c(=O)nc1O	253496349	LZKPMFUJTWJVFX-HFTHETCWSA-N	995.660	6.363	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	253504124	ARRUWGUXCIWXKQ-HVANFPHXSA-N	677.879	5.146	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253505666	LIUMDNGTEHFECW-FDFTVIMQSA-N	670.928	8.005	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCS(=O)(=O)NN=C(c1cc(N)ccc1Cl)N1CCCCC1	254819988	QKKUIBVXZLPOGM-UHFFFAOYSA-N	541.246	7.470	30	50	KKEA	
CCCCCCCC[C@H](CCCCCC)Cn1nc2c(-c3ccc(Br)s3)c(F)c(F)c(-c3ccc(Br)s3)c2n1	1501018253	OGFVBTYFQPBCTH-FQEVSTJZSA-N	701.585	12.029	30	50	KKEA	
O=[N+]([O-])c1cccc(/C=C/C=N/c2ccc3c(c2)S(=O)(=O)c2cc(/N=C/C=C/c4cccc([N+](=O)[O-])c4)ccc2-3)c1	1882886	YMEPAXQXTSUOHX-DETDABPVSA-N	564.579	7.148	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)cc1	2544120	NLGVZZIVJKVXGW-WKULSOCRSA-N	524.429	6.695	30	50	KKEA	
CCCCCCCCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21	2597788	DCBMIZVLWURXNI-UHFFFAOYSA-N	532.493	7.627	30	50	KKEA	
CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccccc3)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1	4235520	VUXVWHOCQSLYRN-UHFFFAOYSA-O	669.845	6.808	30	50	KKEA	in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(C)o2)cc1OC	13303860	VYPDCCTWWRRWGN-IIMAJNMQSA-N	512.606	5.914	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	16293778	KSMVMIVVQJUXRH-UZTOHYMASA-N	501.554	5.554	30	50	KKEA	
COc1ccc(OCc2cc([C@@H]3C(C(=O)Nc4ccc(C)cn4)=C(C)NC4=C3C(=O)CCC4)ccc2OC)cc1	18144015	HSVMTXJBSGIULT-SSEXGKCCSA-N	539.632	5.593	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@H](c1cc(OC)ccc1OC)C2	59620922	REUKUKDNBKXSOG-OIPNOHFQSA-N	547.648	5.186	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	59844738	OFYFKDBIJRFJOG-KAKSKREXSA-N	547.648	5.723	30	50	KKEA	
O=C(Nc1ccc(Br)cc1)/C(Nc1ccc(Br)cc1)=C(Cl)\C=N\c1ccc(Br)cc1	101075648	GBTYIHOESHXBMX-WJZRPGOGSA-N	612.547	7.878	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1ccccc1Br	150346796	BGGYYKUMYYFKQP-UHFFFAOYSA-N	626.163	7.760	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OC)cc5)c([N+](=O)[O-])c4)cc3)cc2[N+](=O)[O-])cc1	150349109	WOPOCRZDJHWATG-DITNJDIQSA-N	674.622	7.460	30	50	KKEA	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@H]1c1ccc(OCc2ccccc2)cc1	150485477	OGWJJCRSRVDVRV-UMSFTDKQSA-N	738.916	9.777	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)c(OC)c(OC)c2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	217603691	LFIDVVLGZFQXDM-ZYKLXPEUSA-N	583.703	5.268	30	50	KKEA	
COc1cccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c1OCCc1ccccc1	217969247	RXPKXAUDYMWOLU-KPISKDHLSA-N	519.553	5.769	30	50	KKEA	biogenic
N#C[C@H](C(N)=O)[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1	226877084	PNWGDFJSFHZKND-XWGVYQGASA-N	570.472	5.349	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	230026677	DENDCZBQFBGATG-NQHRYMMQSA-N	628.644	6.433	30	50	KKEA	
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253500084	VTALWMSTDAVMGY-SWNMANLXSA-N	540.917	11.369	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	1501017101	KKNCLZSXBLVOBE-ADKTVEOFSA-O	909.304	13.783	30	50	KKEA	
COc1ccc(CNC(=O)[C@H](c2ccc(OC)cc2C)N(Cc2cccc(N(C)C)c2)C(=O)CC2(C#N)CC2)cc1	2325839572	XSQUDVNHACDUIR-HKBQPEDESA-N	554.691	5.158	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1OC	1460988	MVTQTQOWBAGXBC-NRUKRWIHSA-N	551.687	6.079	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2scc(-c3ccc(-c4ccccc4)cc3)c2c1=O	2083497	HFMAOQGRVROCKM-UHFFFAOYSA-N	537.710	7.326	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757742	TVGZQZUTEBAWHO-YJNPBZNESA-N	547.695	7.503	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925722	MICVDDFWFDVODX-XGCWNURASA-N	584.894	6.679	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	4531500	XNUIOMJMFRIAHR-RSORRPJOSA-N	529.636	6.418	30	50	KKEA	
COc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)/C=C/c5ccccc5)c4)cc3C2=O)c1	12371586	QJLDLFULSPZAOM-DTQAZKPQSA-N	502.526	5.644	30	50	KKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1COc1ccc(F)cc1	16946046	CWVZIDPAWPDPDX-PMERELPUSA-N	514.597	6.576	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1	95681878	KVLHRMQNRDJRKW-VKHMYHEASA-N	576.140	7.055	30	50	KKEA	in-vitro
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100554136	BRWMYAQOLLRRQX-KPURRNSFSA-N	568.066	5.605	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C\c3cccc(OC)c3OCc3ccc(Cl)cc3Cl)n2)cc1	106254425	SWCBPHUBKAAVBH-MJXLXAJKSA-N	620.497	7.169	30	50	KKEA	
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2	150353246	IITCVPTZKLXSKQ-NGQYBKDNSA-N	754.614	5.349	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150460311	PSQUSMYICFTOTI-QMNXYOJKSA-N	692.259	8.011	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150484755	PDEIGHZULVIIMG-WGGXKBPPSA-N	659.786	6.724	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150485508	VCUUNFCHLULILX-HKBQPEDESA-N	704.899	9.377	30	50	KKEA	
COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1C(=O)C=C3[C@@]4(C)C/C(=C/O)C(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2	214479658	GSNKQDWMPICBIX-LWINUEFYSA-N	510.715	6.761	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccc(Br)c2)CC(=O)O3)C1=O	218100522	XWVDGILSBKLKQW-TXAUKBGOSA-N	537.362	5.532	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1	245229413	XHNIYRRYQDMUPY-ZQBSIFDSSA-N	589.688	6.435	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	248293482	VJLLLMIZEJJZTE-PHLJAKBWSA-N	700.055	7.387	30	50	KKEA	in-vitro
CCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	1857525152	ZCBZQADTEIZSAG-HZTVLSDGSA-N	542.889	11.198	30	50	KKEA	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](NC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)ccc1Cl)C1CCCCC1	1875294155	BSZCGOMUOMJFKZ-IHLOFXLRSA-N	707.721	6.639	30	50	KKEA	
CC(C)c1ccc(C[C@H]2CCN(C(=NCc3nn(C)c(Cl)c3Br)N[C@@H](C)c3ccc(Br)cc3)C2)cc1	2325836456	NDSHVLOYCPSGIV-PZJWPPBQSA-N	635.876	7.493	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757861	PPDVPSDWFKHACX-ZTOMLWHTSA-N	530.020	6.029	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cc(OC)ccc2OC)cc1	59735748	CBIWVYWGIYHNIC-MNAQKMTRSA-N	584.669	5.730	30	50	KKEA	
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC	85773329	CJXPNBSAXZBLEC-USYZEHPZSA-O	819.223	13.584	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118917807	WDPYZTKOEFDTCU-HJQQDBHOSA-N	630.882	7.928	30	50	KKEA	
COc1ccc(C(Cl)(c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(OC)cc2)cc1	150352310	BYTTZNJBGFBIDO-UHFFFAOYSA-N	784.934	11.177	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1Cl	230126536	GJLPHFLTOMXGTC-KSNOWIBYSA-N	558.458	5.716	30	50	KKEA	
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2	242473327	FGNSJITXQYOLGG-FXPXAECDSA-N	707.927	7.294	30	50	KKEA	
C[C@@H]1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1	252337675	ASXHVOZQFIUVSQ-VQXBVBCPSA-N	500.638	8.311	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	253531240	RJECHNNFRHZQKU-CAFAMNOASA-N	651.117	13.977	30	50	KKEA	biogenic,in-man
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc(OC)c(OC)c3OC)C5=O)c(O)nc2c1	253623709	IIEZQXFIKAONHK-QVHMZZSFSA-N	555.539	5.032	30	50	KKEA	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@H]1C)[C@@H]2C)C4=O	254438408	RKWNQZAGHWKBAH-VIZBHZIISA-N	820.933	5.089	30	50	KKEA	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1)CC(=O)N2c1nnc(SCc2cccc(C(F)(F)F)c2)s1	1445847	AVZLCFAMJFUZIO-SFHVURJKSA-N	533.572	6.516	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	9067287	UIKMQHMIKDCUPA-HXUWFJFHSA-N	525.026	5.972	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	97969408	OFLQSTAUQGPUAC-SANMLTNESA-N	561.506	5.781	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C)cc2)cc1	100679434	LLDZJHSOEZRXCO-QHCPKHFHSA-N	534.634	5.898	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S	100872015	PYOXULQVUWAHQY-DQSJHHFOSA-N	598.234	7.818	30	50	KKEA	
COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)N2C(=O)N[C@@H]3[C@H](CCCCC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)SC[C@@H]32)cc1	150357437	RBXYKQBFPLXSJS-RYQQVEDISA-N	846.088	9.403	30	50	KKEA	in-vitro
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(Br)cc2)nc1C	150391958	DLKSEEIAABETHR-CZNAVJSXSA-N	647.547	6.904	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	150606844	YMYQEDCYNANIPI-JNAMIFTCSA-N	728.109	8.167	30	50	KKEA	in-vitro
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H](OC(C)=O)[C@H]([C@@]23CC[C@@H](C[C@H]2OC(C)=O)C3(C)C)S(=O)(=O)c2ccccc2)COC(C)(C)O1	216533709	ONJFTOBFUWLCRF-VXOWHVRCSA-N	684.848	5.820	30	50	KKEA	
CC(=O)O[C@H](C[C@H](C)C1=C2C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@@]2(C)CC1)[C@@H]1OC1(C)C	257494076	NLOAQXKIIGTTRE-SSKKFBLVSA-N	514.747	6.411	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C[N+](C)(C)CCOP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016307	OIWAOQCNQVUCET-UNUIOPIBSA-O	773.110	11.702	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491531	KGBLDQMBZWQJJO-CTJJCMDXSA-N	506.687	5.592	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCSCc2[nH]cnc2C)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443051	TXVVMBZYEIRMDK-ZNESXOCPSA-N	730.236	5.373	30	50	KKEA	
Clc1ccc(/C=C/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c(Cl)c1	2756853	PGLTVWSXMALNOE-UJFSRXSUSA-N	519.169	7.822	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	2784278	MFDPSUATWPIBIO-QYBDOPJKSA-N	526.029	5.768	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2925787	UWDIUZFHZKBKAN-GERKYKROSA-N	569.701	7.413	30	50	KKEA	
CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(C(C)(C)C)cc(-c3ccccc3)c2C#N)sc(C)c1C	4046375	LYSACBHROVZOHU-GOSISDBHSA-N	521.708	6.892	30	50	KKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Br)cc1	53305891	SVEWAMCLPLPZOI-VWLOTQADSA-N	536.422	5.561	30	50	KKEA	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccccc1C(F)(F)F	100527790	SDIJICQGCRNIQF-WPWMEQJKSA-N	508.323	5.782	30	50	KKEA	
CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	103251494	QPSUYVALAOXFGL-UHFFFAOYSA-N	625.616	5.403	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC	150342293	ZBNRGEMZNWHCGA-PDKVEDEMSA-N	957.516	17.225	30	50	KKEA	in-man
CCCCCCCCCOc1ccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/Nc4ccc(OCCCCCCCCC)cc4)C(=O)C(O)=C5C(C)C)c(O)c32)cc1	150346255	GPLVMZRPJVIVLJ-JZHLPYHCSA-N	953.274	15.562	30	50	KKEA	biogenic
Cc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(C)cc4)C[C@@]3(C#N)[C@H]2c2ccccc2Cl)cc1	245255610	JBQIDLRIDQOVOZ-RDAHNBDFSA-N	551.119	6.057	30	50	KKEA	
C[C@@](O)(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	653819868	VJIVKRQGSGBLFP-QGZVFWFLSA-N	500.317	5.383	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc1	822845077	DQSHIXGVPHRSTJ-QKNGUNAKSA-N	664.155	6.732	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(C)=O)OC(=O)CCCCCCCCCCCCC	1501017106	LCPHMHLTVKMUSM-MGBGTMOVSA-N	677.901	9.113	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\[C@H](C)c2ccc(Cl)cc2Cl)N(CCc2nnnn2-c2ccccc2)C1=O	2325874717	YEWATFCXVICPIW-NAIIVREYSA-N	608.555	5.910	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC	1111141	BYNGKQIGCKRECE-UDNBHOFDSA-N	568.670	6.030	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	2775405	UWMCGBAKKJNBSY-DLLPINGYSA-N	553.655	5.860	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	8413547	IIUPCVBQLSHZBF-HSZRJFAPSA-N	510.432	5.486	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	8440747	OIPUMOWYUQADDC-HVNZXBJASA-N	507.630	6.233	30	50	KKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1OC	9076157	WIXGCBZUNOXIMS-MUUNZHRXSA-N	517.025	6.814	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C	16805529	YGFOVXFMUWQLDA-JOCHJYFZSA-N	522.598	5.982	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	100714749	POWGSDSQIYGTPZ-UHFFFAOYSA-N	540.576	5.141	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150485494	VULMHLJPDSBQAW-PMERELPUSA-N	690.872	8.987	30	50	KKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC(C)C)c(OC)c2)=C(O)C1=O)c1ccc(OC(C)C)c(OC)c1	217967939	ILMZEIMERQQJLQ-FGZHOGPDSA-N	640.682	5.048	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	253609159	CKSSCTIRJIGIPC-VCCARJFOSA-N	870.051	6.644	30	50	KKEA	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCCC[C@H]2CN(C)C(=O)[C@@]2(CC=C)CN(C(=O)OC(C)(C)C)CCO2)ccc1Cl	1875294704	NGPUHXGOFCWYOQ-RHBXAEEVSA-N	715.313	5.757	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1	1111164	QXNFUQRIHFCZPE-SLQAJWMNSA-N	530.646	5.774	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2OC)cc1	2757382	KJSDZCUULQFACH-SLGOVJDISA-N	539.628	5.688	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2758115	ZDAGKKOYVJLTEP-UKJJDJLKSA-N	556.102	7.480	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1	4047177	HJCDAFWYLHCSGR-GJBXTBEHSA-N	502.614	7.254	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(N(C)C)cc1	4788231	NWEYUORBMKDAQU-JIYROHSKSA-N	567.686	5.779	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	19761292	BTBCINOPBPFAQM-MMTVBGGISA-N	535.637	5.282	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100552491	CBXJKTCYDLGVPJ-KCWXNJEJSA-N	532.011	6.463	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100559719	ZMEQXLUJCKPEBE-FWUCURJTSA-N	602.525	6.614	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	100672643	SZAGTLKGCFOYRK-PMERELPUSA-N	637.129	5.245	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100679881	JUSQYVHEPVSVML-RUZDIDTESA-N	576.671	6.155	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	100681128	WIIOGEVQCWZQFF-SANMLTNESA-N	592.714	6.769	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100722467	WIFSEZVWINAKDQ-IBGZPJMESA-N	515.378	7.360	30	50	KKEA	
CCCCCCCCCCN1C(=O)C(=C/C=C/[C@H]2C(=O)N(CCCCCCCCCC)C(=S)N(CCCCCCCCCC)[C@H]2O)C(=O)N(CCCCCCCCCC)C1=S	150339594	XDRMUCPEPWWVLX-LWPVWNCHSA-N	887.439	13.351	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccccc1N(C)C	150398245	UELJVLFSVKANOQ-BVDVFXSASA-N	717.977	10.908	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1cc(Br)c(/N=N/c2ccc([N+](=O)[O-])cc2)c(Br)c1	150399604	KESNRVNZLFBMCJ-JEIPZWNWSA-N	653.500	12.176	30	50	KKEA	
C(#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C#Cc3ccc(Sc4ccccc4)cc3)cc2)cc1)c1ccc(Sc2ccccc2)cc1	150412811	ZULVGFGZMPQEDX-UHFFFAOYSA-N	698.916	12.066	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509471	XHSQOFXPJDAERL-UVDDSOTQSA-N	648.550	6.676	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC	150655347	ICFWXMWHAMIZGF-PHCYBYALSA-N	897.978	7.553	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F	230036126	WLPDTSDGFIQIHW-LIKDZFNVSA-N	619.671	5.631	30	50	KKEA	
CCCCCCCCCCCCCCCCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253415172	ZWRGLEUZBDFBOW-FALSPQAJSA-N	567.767	7.640	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[N+](C)(C)CCOP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016306	OIWAOQCNQVUCET-GSAUAHHXSA-O	773.110	11.702	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	674199	FJUMWPFHGOCJKP-AFJIDDCJSA-N	513.550	5.533	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2cc(OC)c(OC)cc2OC)cc1	1140640	HTLHPIAZRCNFJV-WRGVRERRSA-N	575.683	5.888	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1OC	2844468	DXZMZLCBKISATJ-WINIVTDRSA-N	535.612	5.699	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2OC)cc1	4064395	ZWDJBEVMVWMRJZ-CRYYWNKWSA-N	505.412	6.446	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8398528	FWDCZFLJBVTPCT-UHFFFAOYSA-N	512.764	7.197	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccs1	8846356	KOSGRGSZYAPMSN-UDNBHOFDSA-N	526.746	8.527	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1F	16805203	JRIKTHDLLGDTMB-MHZLTWQESA-N	510.521	5.800	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	33358272	WDPILYSGVHPNHE-DNOBIOAJSA-N	620.993	6.778	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	100681098	GGUHJXNZORSMFN-DEOSSOPVSA-N	562.688	6.497	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1F	150414020	PYXGHWHTBGYKHT-YTTGMZPUSA-N	659.764	9.006	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150462767	RXELSXPDPPZQLN-NNZNMFTDSA-N	682.223	8.013	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1	217972570	URLBXFGVRDOHHL-YNAQZEJMSA-N	519.553	5.769	30	50	KKEA	biogenic
C=C(C)[C@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12	253502580	LXCNPSDULNZQOW-DZASNDFMSA-N	572.874	9.262	30	50	KKEA	biogenic,in-vitro
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1C1=C(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C(F)(F)C(F)(F)C1(F)F	953063170	VDETZPYQAWUCIA-UHFFFAOYSA-N	608.169	8.667	30	50	KKEA	
CC(C)=CCOC(C)(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(C[C@@H]7OC7(C)C)ccc6c5C[C@@H]4CC[C@]3(O)[C@]23O[C@H]3[C@@H]1O	2332918161	VXPUAHVJHZWWBW-VMLDDZGESA-N	605.816	5.670	30	50	KKEA	
O=S(=O)(c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	1027874	NNBUKWYBJLNMMF-CMNXJCJSSA-N	512.543	5.478	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	2726829	PLMOUZGSXLWMOV-HSZRJFAPSA-N	556.453	5.527	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2928389	NECKDIUOBMCBCN-AKQVGLANSA-N	540.454	5.867	30	50	KKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc(OC)c1OC	9065019	QFERJZLSDHAEIA-MUUNZHRXSA-N	512.606	6.169	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	12413273	LRVAENVXVNJJKV-VWLOTQADSA-N	532.706	6.219	30	50	KKEA	
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	40164372	RMLFYKFCGMSLTB-ZBDFTZOCSA-N	568.971	11.861	30	50	KKEA	endogenous,in-man
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	49918091	GGQPJZBVFPWEKT-NYFMKLKXSA-N	558.634	6.696	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1OC	59735488	OOPIBKKGCVISMZ-WYOOIXGGSA-N	598.696	6.120	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O	85427347	HHMKVXGZZUOMHM-XZRWTQCASA-N	702.995	11.850	30	50	KKEA	in-vitro,metabolite
CCCCCCCCCCCCCCCCOc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	100969661	ROELQMMDYHGOGI-UHFFFAOYSA-N	530.775	8.306	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150435824	QESWFICZRKWJDI-AHPONGEQSA-N	655.128	7.325	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	169637602	BLGKYYVFGMKTEZ-YFLKXCLZSA-N	702.071	7.611	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@@H]21	227064440	MIFUZAPTPFVHRT-WGDLMSKLSA-N	583.688	6.262	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@@H]21	227086524	QEYSIYPZLGDOJI-KMYBWBIFSA-N	570.645	6.204	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]12C	257357644	PDQICVUSZAAKRF-BVKUDQHRSA-N	522.770	7.435	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	685933378	PJIKUMPGWKUOMN-RGFFXGESSA-N	803.307	15.981	30	50	KKEA	endogenous,in-man
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NCc3noc4c3CCCCC4)CC2)ccc1[N+](=O)[O-]	1875320001	CBBWUHKCURESFW-UHFFFAOYSA-N	615.562	6.068	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccc(Cl)cc2)N(Cc2cc(-c3cccc(Cl)c3)on2)C1=O	2325874401	LEXVQFSNAGJLRM-BGVLTHFVSA-N	565.482	7.117	30	50	KKEA	
CCC(CC)(CNC(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1)c1ccc(Cl)c(Cl)c1	2325898978	HMWQWHWFQJCGOJ-MUUNZHRXSA-N	623.581	5.286	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	1082086	BSUISPGUVCRMIN-NLGDKJDOSA-N	567.638	5.734	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	1426922	HURGMZSYIWUCRO-MRDQGFSESA-N	502.567	5.616	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063174	XBGKLUMHCOBGHG-XYFQYJLHSA-N	521.657	6.826	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	2727134	VIVPMGSKCXLHME-AFMDSPMNSA-N	509.986	5.010	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(O)cc1	20081310	ZPYXQXVUVNTNMW-NDEPHWFRSA-N	514.622	5.200	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccs1	20101149	YXRJCSYGRQZYFT-SANMLTNESA-N	504.652	5.556	30	50	KKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)c(Cl)c1	20351349	XTYCWLLPBRPIPV-UHFFFAOYSA-N	512.433	6.672	30	50	KKEA	
CC#Cc1ccc2c(c1)C(CC[C@@H](C)CCCC(C)C)(CC[C@@H](C)CCCC(C)C)c1cc(C#CC)ccc1-2	71775080	ZNUBKBKYSFWKMS-ACHIHNKUSA-N	522.861	11.181	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H]1CCC[C@@H]1Cc1ccco1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@@H]1CCC[C@@H]1Cc1ccco1)C(=O)C(O)=C2C(C)C	150549220	DDRBNBPZMCJPOK-HBSBTOKISA-N	813.004	10.267	30	50	KKEA	biogenic
CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)[C@H](C)[C@@H](O[C@H]6CC[C@H](N(C)C)[C@@H](C)O6)CCC[C@H](CC)OC(=O)C[C@H]5[C@@H]4C=C(C)[C@@H]3C2)[C@@H]1OC	169341261	KWVYSEWJJXXTEZ-GDMNSMANSA-N	760.022	6.268	30	50	KKEA	biogenic
CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1F	230027371	FDHFILKXBRXYCI-RYRVMRHHSA-N	602.634	5.501	30	50	KKEA	
COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc(OC)c1OC	263586527	VHCPBCQLAPOQGY-CIQOZVAXSA-N	525.513	5.023	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	1070898	OMDDYQPXXBPWPU-WENCNXQZSA-N	599.640	5.635	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nc2sc3c(c2c1=O)CC[C@H](C)C3	1896157	BCXOFZOJKLYWSA-AWEZNQCLSA-N	543.736	5.227	30	50	KKEA	
C(=N/c1ccc(-c2ccc(/N=C/c3ccccc3OCc3ccccc3)cc2)cc1)\c1ccccc1OCc1ccccc1	2848849	VMDPQTCREYVLTQ-CTQPMARESA-N	572.708	10.013	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2927383	FCSHXNXBXVJKQS-UQBPGWFLSA-N	500.422	5.935	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	8214494	VYGQUTWHTHXGQB-FFHKNEKCSA-N	524.874	11.543	30	50	KKEA	endogenous,in-man
Clc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	8872270	CFWVCCYIPUORLN-VUTHCHCSSA-N	506.054	5.531	30	50	KKEA	
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681842	FLXYIZWPNQYPIT-UHFFFAOYSA-N	564.129	6.649	30	50	KKEA	in-vitro
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Br)cc1	97969476	WMPSTARILJXKMD-AREMUKBSSA-N	550.449	5.951	30	50	KKEA	
CCCCCCCCCCCCOc1c(OCCCCCCCCCCCC)c(Br)c2nsnc2c1Br	97972197	DVDXEQCMUYXONV-UHFFFAOYSA-N	662.617	11.816	30	50	KKEA	in-vitro
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100553897	OEBREEWZVQKZTE-ZORMNXRFSA-N	567.682	6.216	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	100669935	CMHWAJYPIONBKQ-JOCHJYFZSA-N	523.382	7.255	30	50	KKEA	
CCCCCCCCCC[C@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O	100815542	KVZPIOXADNZHBJ-PMERELPUSA-N	538.706	7.461	30	50	KKEA	
N#C[C@]12CN(c3ccc(Br)cc3)C[C@](C#N)(C(=S)N3CN(c4ccc(Br)cc4)CN=C31)C21CCCCC1	150386590	WXDDKLLHPQMPRH-RRPNLBNLSA-N	638.433	6.479	30	50	KKEA	
COCc1cc(C)nc(N/N=C/c2cc(I)cc(I)c2OCc2ccccc2)c1C#N	150465993	YZXGVHVZUNIRDP-KKMKTNMSSA-N	638.247	5.642	30	50	KKEA	
CN(C)c1ccc([C@H]2O[B-](c3ccccc3)(c3ccccc3)O[C@H](c3ccc(N(C)C)cc3)P2c2ccccc2)cc1	195777867	WXURTBQDYIQWHH-ZPGRZCPFSA-N	571.490	6.627	30	50	KKEA	
C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)C[C@H](C(C)(C)C)C2)C(=O)NC1(C#N)CCCCC1	229829485	YQKOIRKFCOKMIQ-XKFWZTCCSA-N	584.160	7.925	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1cccc(Br)c1	245228989	KSKQJEYBQNXDSJ-FZHQEFSESA-N	773.521	9.859	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)c2C#N)C1	248339602	TWVSMEQLFCYRLJ-HICWGWBUSA-N	570.460	6.678	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2cccs2)cc1OC	719047	PGJNQOIPYBMJNZ-VKGTZQKMSA-N	500.620	6.076	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(O)cc2)cc1OC	1461019	DCQWCDCJHQZLPW-SMSORMJASA-N	524.617	5.718	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063222	JIJGVAKBMFLSFY-RNWIMVQKSA-N	514.021	6.324	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(I)c1O	2188089	LCSWXTXTCFHNLI-RUZDIDTESA-N	539.413	6.858	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1cccc(Cl)c1	14944861	HEEVFTSCLNCCOL-SWYRRKHMSA-N	506.023	6.112	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(Nc3cccc(C)c3C)nc(N3CCC(C)CC3)n2)ccc1OCc1ccccc1F	59706487	IADFFDHTFUBMNQ-JEPNHJGPSA-N	583.712	7.031	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100554400	OAKSUYZJRUMOEN-NLGDKJDOSA-N	556.102	7.275	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100674156	PNMHLOUFUSRSFJ-SJHFQCKASA-N	625.718	5.997	30	50	KKEA	
O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	150339739	RXNYILISXGUYFG-UHFFFAOYSA-N	857.967	5.527	30	50	KKEA	
CCCCCCCCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCCCCCCCC)cc1[N+](=O)[O-])C2=NO	150419744	MDPVCWFODXKZHN-UHFFFAOYSA-N	723.915	7.548	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	150489119	FCIABVXVFQVNNS-FLGOMVIPSA-N	771.633	6.024	30	50	KKEA	
CCOc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(OCC)cc4)C[C@@]3(C#N)[C@@H]2c2ccccc2Cl)cc1	226624096	OAVOZJVBOHZUOT-LENAEUCASA-N	611.171	6.238	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253522772	QUVDNQFOKKUKAA-SCWDCIOVSA-N	584.838	7.984	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2080799080	IOMFTBLAJCYZSH-SOWRCOKBSA-N	612.936	9.623	30	50	KKEA	
O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1	2781797	NBOBUSZPWJSFLO-UHFFFAOYSA-N	523.380	5.467	30	50	KKEA	
O=C1N/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@H]1Cc1cc(Cl)ccc1Cl	6142424	QRRWGRPMSKYHMA-DXDFFPPDSA-N	512.340	6.436	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	19770394	QYPCEJDCLIVNLB-OOWIMERYSA-N	523.629	6.199	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	59706361	HQFQZOTVWDDPPX-IEWVHIKDSA-N	537.656	6.241	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100681214	UXBLYKJFFKLMDY-IRPSRAIASA-N	551.680	6.056	30	50	KKEA	
O=C(OC[C@H]1O[C@H](O/C(=N/c2ccc(C(F)(F)F)cc2)SCc2ccc(C(F)(F)F)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	150346785	HTRJVXKRCWWVSR-DMOWWWNLSA-N	957.898	10.920	30	50	KKEA	
C[C@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1)c1ccccc1	150355595	SVDGBSMTASESAM-YOGAUDJFSA-N	699.377	6.931	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150471577	VETUPAJPKBPDAA-DFXXOVSGSA-N	664.205	7.306	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1Cl	230126542	GJLPHFLTOMXGTC-DCEDVJGZSA-N	558.458	5.716	30	50	KKEA	
Cc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(C)c(C)c4)C[C@@]3(C#N)[C@H]2c2ccccc2Cl)cc1C	245256520	QJNGYNNYUNIRSJ-CDSZWMAJSA-N	579.173	6.674	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253501913	MIROITGPMGDCGI-NEWVNURJSA-N	526.802	8.139	30	50	KKEA	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3OC)C5=O)o2)c1	263584861	BPZPCUHKKBSPLO-CHVMBPBASA-N	580.545	5.586	30	50	KKEA	biogenic
Cc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(C)n1-c1ccc(Cl)c(F)c1	828132037	SCEHSIWKIOENGD-WCMJOSRZSA-N	512.094	7.640	30	50	KKEA	
COc1ccc(-n2c(SCc3ns/c(=N/C(=N/c4ccccc4)c4ccccc4)n3C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1	2325834156	CLIOTKIHEISEKZ-ZLMHJGJASA-N	706.963	8.373	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2Br)cc1	2757399	KXTTZSSOKLPDHU-DJUQAAIZSA-N	572.499	6.605	30	50	KKEA	
O=C(COc1ccc2ccccc2c1)Nc1ccccc1C#Cc1ccccc1NC(=O)COc1ccc2ccccc2c1	2903233	PKAVYZLTZNJPPL-UHFFFAOYSA-N	576.652	7.428	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	2928162	WTRIZCBHQDHDGU-ODIGAKIWSA-N	505.611	5.503	30	50	KKEA	
CCCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100677712	XHADWXOAZSAOOK-RUZDIDTESA-N	596.677	6.436	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	100681107	UTYNMPUDOPFQRZ-MHZLTWQESA-N	598.677	6.992	30	50	KKEA	
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C/c1cccc([N+](=O)[O-])c1)=N/NC(=N)N	101131019	FUURQMWEYWTUPR-UJPQBABJSA-N	548.632	5.780	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118918051	ZOSAJRGYHUHNNK-NTYOJEIUSA-N	625.079	13.709	30	50	KKEA	biogenic
C(#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C#Cc3ccc(-c4ccccc4)cc3)cc2)cc1)c1ccc(-c2ccccc2)cc1	150413491	BWWVQEDQVGHXRB-UHFFFAOYSA-N	634.782	11.097	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150486545	MMGBAGCJGIQDKJ-CZNAVJSXSA-N	636.151	6.670	30	50	KKEA	
CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](CO)O1	253487742	PFEQIEUTCKQPGL-KPRPCXSMSA-N	616.836	5.266	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253502542	IGWBMSNTXOWCIT-QBTGXZETSA-N	550.893	10.412	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253522769	QUVDNQFOKKUKAA-HCDRYLODSA-N	584.838	7.984	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)OC[C@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@@H]7[C@H](CC[C@H]7[C@]2(O)[C@@]56COc2ccccc2)[C@H]43)cc1	257356152	GJNIWYIAAONSHS-VRNYPVMMSA-N	558.740	5.321	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NC[C@@H](CC(=O)O)c1ccccc1	1772492382	CATZXTDLBUPYIP-OGQKXXHKSA-N	549.708	5.585	30	50	KKEA	
C=CC[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl	1875295517	ZXXISGOOPPDUJD-UKILVPOCSA-N	572.171	5.681	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	1082082	ZXNCQEVWDZYXPJ-DLLPINGYSA-N	523.629	6.199	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	1141093	DCLDAEUWWJDOOY-DMZKTXOQSA-N	518.429	5.062	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	1178700	HDPIVSMPIGAEOR-DFXYEROKSA-N	500.042	6.717	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4112013	WVUNPFLTSNCLQZ-HLADLETHSA-N	528.048	6.844	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16729906	WZLBBQZZIGUEKU-MHZLTWQESA-N	519.594	6.034	30	50	KKEA	
Cc1[nH]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	43199870	XLEVMSDNWOWFNX-SANMLTNESA-N	579.497	5.863	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	62240937	WTJKGGKOPKCXLL-RYDYYDTQSA-O	761.099	11.800	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCCCCCCCCCCCCCCC)ccc1-2	150376101	KXCKDMOJHOKHGC-UHFFFAOYSA-N	787.230	12.417	30	50	KKEA	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc(I)cc1	150389033	UJHICHNWAWWOSM-LGJNPRDNSA-N	684.508	6.011	30	50	KKEA	
CCc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1	150398017	QXUNMMKCCDXWAJ-UHFFFAOYSA-N	634.414	7.434	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC	164532254	OAGDAHUBVHYLPE-LKOMEEOBSA-O	920.907	12.771	30	50	KKEA	
CCOc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(OCC)cc4)C[C@@]3(C#N)[C@@H]2c2ccccc2OC)cc1	169504621	YUMZPBIIVHWJLM-SKTSAMEXSA-N	606.752	5.593	30	50	KKEA	
C[Si](C)(C#Cc1ccccc1)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)C#Cc1ccccc1	169818009	BZOZOQVBLISHPC-UHFFFAOYSA-N	551.192	7.811	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@H](c1cc(OC)ccc1OC)C2	229955954	REUKUKDNBKXSOG-KGYPQYPISA-N	547.648	5.186	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1O[C@@]2(CCCCO2)CC[C@@H]1C)CC[C@H](/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O[C@H](CC(C)=O)CC[C@@H]2O)O1)O3	253478846	NJOGICJCSWVJKS-JIKIHJNJSA-N	758.990	5.967	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253505311	JQKSESDBFXGNIL-URSXLENBSA-N	598.865	8.072	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253533714	QEJFEIOBCOMMKR-UAKNMCKCSA-N	609.720	5.041	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254707371	XVVOKYPBUCCTSF-ARRGFPLLSA-N	897.031	6.266	30	50	KKEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](Cc3nc4ccccc4[nH]3)c3ccc(F)cc3)C(=O)[C@@]12C	263585309	HEBGSGPIICTNNX-YRCSAVHKSA-N	581.600	5.158	30	50	KKEA	biogenic
C#CC[C@H](CN(C(=O)c1ccn(CC2CC2)c1C)[C@@H](C(=O)Nc1ccc(F)cc1)c1cn2c(F)cccc2n1)C1CC1	2325839263	NMNOFGMXCWKCHH-WBBHLRKXSA-N	569.656	6.004	30	50	KKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	1261119	JWHPNEHFOAMISW-VKGTZQKMSA-N	536.550	6.557	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	100673203	OIFLBNJOGCAXKT-SSEXGKCCSA-N	558.675	5.598	30	50	KKEA	
C(#Cc1ccccc1)CN(CC#Cc1ccccc1)CCCCCCN(CC#Cc1ccccc1)CC#Cc1ccccc1	101138871	XUUUNKCLPOXINK-UHFFFAOYSA-N	572.796	7.358	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	101641728	NUWXYZYFUCDFPK-HHCKTEBMSA-N	552.067	6.367	30	50	KKEA	
O=C1c2cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2-c2ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc21	150585401	QRIBPFHCYOFHEI-UHFFFAOYSA-N	904.438	8.516	30	50	KKEA	
F[C@@H](OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164730226	MEXQRXXROOSHGK-SOAILLAQSA-N	950.120	11.001	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@@]12C	257348316	DIMQJEPYTJOMTQ-NIWSGNMGSA-N	542.804	10.250	30	50	KKEA	
CC(=O)O[C@@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@]23O[C@]2(C)C[C@H](O)CC3(C)C)[C@@](C)(O)C1	261499695	SJWWTRQNNRNTPU-CMTIUXHVSA-N	658.920	8.692	30	50	KKEA	endogenous,in-man
C=C(C)COc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888090457	AKEGPYUCWDWZTN-FZPGBYKISA-N	571.022	5.394	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CN)OC(=O)CCCCCCCCCCCCCCCCC	1501017153	SXSVSMZUEYIRKW-RRHRGVEJSA-N	805.132	11.173	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)nnc1-c1ccncc1	949869	RJQGTGWJMACODH-UHFFFAOYSA-N	517.467	5.611	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1426920	HURGMZSYIWUCRO-WGDIFIGCSA-N	502.567	5.616	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	1460986	XHXOHOMMJSDUDH-UKJJDJLKSA-N	536.672	6.575	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)nc2sc3c(c2c1=O)CCCC3	2087886	SXFZCPRBFFESAG-UHFFFAOYSA-N	565.742	6.159	30	50	KKEA	
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3oc(-c4ccccc4)c(-c4ccccc4)c3C#N)o2)c1	2871802	IZBYOLKIFBMUBD-UHFFFAOYSA-N	538.585	6.283	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1	3629163	JYEVRVAMUHBXDT-FPNNDXFKSA-N	584.644	5.362	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6920425	YDLYQMBWCWFRAI-UHFFFAOYSA-N	506.988	14.290	30	50	KKEA	biogenic,in-vitro
COc1cc(Br)c(Br)c(/C=N/c2ccc(Cc3ccc(/N=C/c4c(O)c(OC)cc(Br)c4Br)cc3)cc2)c1O	150352525	GXEQAQYMULERJV-LKVRWFMMSA-N	782.121	9.257	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC	164267412	RBPWQIKZHBYIEY-PXCYNBOKSA-O	759.171	13.303	30	50	KKEA	
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](C(C)=O)CC[C@H]34)[C@@]2(C)CC1	253504159	QEJFEIOBCOMMKR-QIYMVENDSA-N	609.720	5.041	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	257372969	ZPXHVNPZTXFIOI-IQNGSHQOSA-N	534.697	5.224	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C1=O)cn2C	263585466	JANKJMDWJPEYFN-IHRBSIFWSA-N	519.509	5.351	30	50	KKEA	biogenic
CC[C@@H]1CN(C(=NCCc2ccc(F)cc2)NCc2cc(Br)cc(Br)c2)CC[C@H]1c1ccccc1	2325836863	XORYVWZWXCZVFA-QDPGVEIFSA-N	601.402	7.555	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16730902	MPBRHXCIJGQCAI-SANMLTNESA-N	502.567	5.056	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1	44459908	MGGVHZLKIXHWSU-UHFFFAOYSA-N	663.176	14.452	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1	59630689	JKRUNIRGKKONNB-LBPRGKRZSA-N	570.847	5.380	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1	59895736	WROGXQSRNUVXKM-DEOSSOPVSA-N	561.388	5.678	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1	97970958	JDZJEOAVSIVZTH-MUUNZHRXSA-N	591.502	5.247	30	50	KKEA	
CC(=O)Nc1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc(NC(C)=O)cc4)cc3)cc2)cc1	100071082	MKPVLYFPXCITGJ-GKTLAHRSSA-N	538.629	5.937	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2cccc(Br)c2)cc1	100674880	GNUSEKUPDRAQFO-DEOSSOPVSA-N	627.557	6.989	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OCCCC)cc2)cc1	100679925	IORQQTLUINFXBR-SANMLTNESA-N	592.714	6.769	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1	150440072	IXWKXDUJSMOLAL-JOZOHXTNSA-N	709.821	7.897	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169621183	XWMIXYNBVNTPFV-YGIVHSIPSA-N	814.126	8.526	30	50	KKEA	in-vitro
COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@@H]1[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]14)N(C)CC3)OCO2	229999766	ZRQMXWHSXXGXDP-AOTSAELSSA-N	527.661	5.461	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1	239386667	PWWBCLJSKVOECF-CWEMWAJSSA-N	667.416	9.031	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OC)nc2scc(-c3ccc(F)cc3)c2c1=O	1896235	QLKNIQUURWBMBI-UHFFFAOYSA-N	591.711	6.696	30	50	KKEA	
COC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1	2188618	RRHOMAHIFNGXNE-NRFANRHFSA-N	511.416	5.048	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2775862	HVHJXJOPCWBFIH-IBVKSMDESA-N	522.623	5.261	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	2776377	CYSLICZRWGFRAB-SSOJOUAXSA-N	574.899	6.522	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)c(OC)c3)c2C(=O)OCC)nc2scc(-c3ccc(F)cc3)c2c1=O	8431689	CZUINNQNSWLWFE-UHFFFAOYSA-N	665.790	7.103	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCC	8444060	OAMRIZUYZGDHNX-ZWVRTZEQSA-N	538.688	7.575	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccs2)cc1OC	9598292	NWFJWXGQZMBDHV-WRONEBCDSA-N	514.647	6.074	30	50	KKEA	
CCCOc1ccc(/C=N/N(C)c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c(O)c1	16310152	OINPRSQQDQTTSC-RDRPBHBLSA-N	517.427	6.538	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1cccc([N+](=O)[O-])c1	18107021	WWLRNSANICBSJO-NDEPHWFRSA-N	515.997	6.634	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1OC	53359612	RZVXFMYOFMTGIN-WNSROMTISA-N	579.096	7.880	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	97950907	PRZAENMOGHMALP-HSZRJFAPSA-N	537.041	8.185	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1	100215363	ZSOWUYDPUROSCY-SANMLTNESA-N	550.438	6.713	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150467211	UAMJXCQTGNPPDF-SZYGQJGOSA-N	695.819	7.569	30	50	KKEA	
C(C#CC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)#CC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	150638169	MTTUZACPKULRMY-UHFFFAOYSA-N	839.094	15.730	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	245229034	LMISCJNEHIFLER-JVYYFHACSA-N	742.291	8.859	30	50	KKEA	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCCCCC)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441283	NCPCVVREADBAPY-QCSZPJFZSA-N	565.795	6.983	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253499631	LQEPAKNLJUMKSY-QLIOCLBCSA-N	500.877	10.381	30	50	KKEA	biogenic
CCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	253506222	QZALWVBUDXNDDH-MTENBJGSSA-N	585.039	12.865	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525093	WXDLBYTWLXNNTA-HZTVLSDGSA-N	524.874	10.588	30	50	KKEA	
C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](c2ccc(OC)cc2)[C@@H](NC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(OC)cc3)ccc2Cl)C1	1875294639	LFBAQQFBWIOQRV-DLTAMOENSA-N	795.399	7.103	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)nc2sc(C)c(C)c2c1=O	2679661	LDIBBLJLKXBSRY-UHFFFAOYSA-N	539.726	7.310	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	5356936	RVOZNHLHNYRTIM-OAQYLSRUSA-N	539.053	6.362	30	50	KKEA	
Cc1ccc([C@H]2C3=C(C[C@H](c4ccccc4Cl)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	8455740	ONDJKFDKJMMEOH-QYBDOPJKSA-N	510.943	7.111	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	9041765	SKEUQOUNZHIONP-RUZDIDTESA-N	509.603	5.002	30	50	KKEA	
COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	9635922	UCZITECQZOFINN-QNLPTKCRSA-N	516.597	6.611	30	50	KKEA	
O=C(Nc1cccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)c1)Nc1cccc(C(F)(F)F)c1	43191308	XCZXFTZTHBEMRU-UHFFFAOYSA-O	504.488	5.751	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	59706442	YVPJEJAIOCYVNG-XDBZFTIUSA-N	554.470	6.960	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	100569355	PQNWKMYWHWDIKJ-YSJGZBICSA-N	629.753	7.430	30	50	KKEA	
O=C(/C=C/c1ccc(NC(=O)c2cc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1)c1ccccc1	150407956	XFBBERQZAXAAMZ-OVCLIPMQSA-N	707.611	6.253	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150426565	FACPDLLUUXPGRE-NXLSWJSLSA-N	670.552	6.321	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150471586	NKLITVLXWCXDHB-LHKMDIPOSA-N	678.232	7.621	30	50	KKEA	
CCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)c1ccccc1	169818145	FSHBIBRBQPHYIJ-UHFFFAOYSA-N	697.350	17.446	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1	245324899	BZCLUFYEIQJFLT-UMSFTDKQSA-N	604.728	5.964	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C	252694466	LECFLFJCNVVCCI-AGIIGUBCSA-N	590.761	9.322	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCCc2csc(-c3cccnc3)n2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595859	HCSXMTSXDIEWDE-DJMBDIGYSA-N	720.200	5.858	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	1501017102	KKNCLZSXBLVOBE-NRYVYXPPSA-O	909.304	13.783	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1772491879	VPPBYLVCVQXCGD-NDLWGZRHSA-N	560.703	5.378	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2ccc(OC)cc2OC)cc1	720402	UAMWCNDXKMLXJX-XMMPIXPASA-N	538.394	5.566	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	8234393	BBJQPKLGPMQWBU-JADYGXMDSA-N	625.079	13.421	30	50	KKEA	endogenous,in-man
CCc1sc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl	8441790	GIXMLWUWXJFJOW-VWLOTQADSA-N	500.060	6.320	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccc(OC)cc1	14944113	WWWRZGSZZCSVQG-DVHCVUMVSA-N	519.594	5.606	30	50	KKEA	
COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO[P@@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344950	BEMDXQXSHVUENL-LKZXIISRSA-N	760.825	6.701	30	50	KKEA	in-vitro
Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1cc(Cc2ccc(O)c(/N=C/c3c(C)c(Cl)c(C)c([N+](=O)[O-])c3O)c2)ccc1O	150352895	XYVHOZHBHXYKLL-AJUDMDRKSA-N	653.475	7.958	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F	150385565	OWQSYSUQJIASIT-DCEDVJGZSA-N	628.644	6.433	30	50	KKEA	
CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1	150456532	SZEOOXOMYNISTA-VEZPTTSMSA-N	661.519	10.115	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150457524	NRFLOGLIMJYIIX-DNNDWWBDSA-N	645.778	7.488	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	169818139	YISCTCPILLODKT-UHFFFAOYSA-N	554.979	12.042	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@@H](CCC(C)C)[C@@H]3CCOC(C)(C)C3)C(=O)[C@@]12C	253404718	HYCNKKGGDFCLBZ-LPNUNGKUSA-N	567.723	5.806	30	50	KKEA	biogenic
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(OC)c(OC)cc3OC)C5=O)cc2c1	253623754	JTXJSJBIJCSKDA-XDWZDTHNSA-N	555.539	5.032	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525145	VVQIDXMVROQASW-CKOYXCARSA-N	506.771	9.900	30	50	KKEA	
C=CCCC1(C(=O)N[C@@H](CNC(=O)[C@H](C)CC=C)c2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1	1875295478	ZDOGYAFDEOFYIL-SQHAQQRYSA-N	539.761	6.279	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnc3ccccc3n2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1088154	GTKUNYWYUIXHJZ-JRPXNJEYSA-N	501.590	5.334	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	1213250	PEFOWGYDADZLGA-SSEXGKCCSA-N	509.602	5.986	30	50	KKEA	
CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1	3943279	KSGXQBZTULBEEQ-UHFFFAOYSA-N	627.746	5.603	30	50	KKEA	biogenic,fda
COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br	19228438	RJGBHRKNWDKVGI-XMMPIXPASA-N	510.428	5.805	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC	85587765	WKZHECFHXLTOLJ-QYKFWSDSSA-O	814.251	13.307	30	50	KKEA	endogenous,in-man
CCCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100677761	WDECYXKUTDQVRG-SANMLTNESA-N	610.704	6.826	30	50	KKEA	
C=C(CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150342563	FJDNRGZXGFXROS-UHFFFAOYSA-N	966.191	10.953	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C	150424937	DLLDVSBPYIPKPC-CDXXWDJZSA-N	721.901	8.757	30	50	KKEA	
O=C1C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc(Cl)cc1	150442529	MNQKQHMEYBXAKP-MOBKVPTQSA-N	616.460	5.817	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150442654	JPZJVEQSSBQFFX-SMSORMJASA-N	636.970	7.354	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	150494839	LMISCJNEHIFLER-YEYVXWEJSA-N	742.291	8.859	30	50	KKEA	
CS(=O)(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](n2ccc(O)nc2=O)[C@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1	257355736	CILSTBQZISAPNO-HCGZZZPCSA-N	806.937	7.577	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCc3ccc(Br)cc3)NCc3cc(F)ccc3Oc3ccc(F)c(Cl)c3)CC2)ccc1[N+](=O)[O-]	1875320531	STKJCXTUYGODSY-UHFFFAOYSA-N	714.995	7.948	30	50	KKEA	
O=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OC(=CCl)c1ccc(Cl)c(Cl)c1	2049344954	OTYOJSOJMPKSTA-UHFFFAOYSA-N	531.547	7.489	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc(OC)c2OC)cc1	801116	SADVFWXDYIBPGF-DLLPINGYSA-N	553.655	5.860	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(N(C)C)cc2)cc1	2030049	XKEMUEYVDIOLCB-CYFIQEHSSA-N	516.685	8.152	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(O)cc2)cc1	2185596	GGNOHMQMFGIIEC-JHOBJCJYSA-N	525.601	5.385	30	50	KKEA	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2776498	RBPYSUXUCHVSBR-CRICUBBOSA-N	556.453	5.487	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	4111995	NVUMFIZZQFIAQW-WVXBCFDCSA-N	544.047	6.549	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	5355921	ZOQBXZJYODURRI-QFIPXVFZSA-N	518.635	6.017	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	8859674	OTOYMTUVLKVGOQ-DEOSSOPVSA-N	509.990	5.003	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC)C2=O)cc1C	38194894	PSOPICOSQXJAFJ-LGUFXXKBSA-N	517.720	7.194	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccc(Cl)c2)cc1OC	59626779	UQHBKEKIVCEODL-CHJDUVSTSA-N	543.063	6.666	30	50	KKEA	
CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	64859476	CMOWJMGZBDREFB-LNXPZEIUSA-N	644.923	5.100	30	50	KKEA	in-vitro
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	95681843	MBKZIVRAOJBYDI-UHFFFAOYSA-N	562.138	5.324	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	252441150	IOMFTBLAJCYZSH-XIGBELOESA-N	612.936	9.623	30	50	KKEA	
C[C@@]12C[C@@H](c3ccc(O)cc3O1)[C@]13O[C@]1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1[C@@H]3C2=O	257486932	MSVXRBNAPJJEDX-SRCCAXKOSA-N	592.556	5.634	30	50	KKEA	endogenous,in-man
C=CCOc1ccccc1CN[C@@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2)C1	299763435	VMJIDKBPCGWKHD-DGPALRBDSA-N	578.679	5.352	30	50	KKEA	
CN1/C(=C\C=C2C(=O)C(=C/C=C3\N(C)c4ccccc4C3(C)C)C(=O)C(=C/C=C3/N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21	685944491	JYIQIMOWEKZXKR-VUZYEQQMSA-N	675.873	8.421	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	1501016292	KPHJRMBLPRXMEM-TWSYCLMBSA-N	917.061	8.398	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N[C@@H](CNC(=O)[C@@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)c1	1776004139	GYXJAQFURQFIBI-WOGQQFDQSA-N	715.357	6.966	30	50	KKEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)C=CC(=O)[C@H](C)[C@@H]4[C@@H](OC(C)=O)C(=O)[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O	2332926206	MDFZYGLOIJNNRM-RZSQTREPSA-N	568.707	5.400	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccccc2F)nc1C	1480087	LLUMGEOIYRGJNB-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	33358371	JGPIOYZQRYJONS-HLADLETHSA-N	538.600	5.751	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@H](CN(C)C)OCCCCCCCC/C=C\CCCCCCCC	90190874	GLGLUQVVDHRLQK-GSAUAHHXSA-N	620.104	13.025	30	50	KKEA	in-vitro
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100556445	AIEMBPNUZVCPNN-UBOZLPQGSA-N	581.665	6.124	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1ccccc1	100564802	NAVVCAFGVXOQBK-NDOVKIIASA-N	563.694	7.122	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl	100701603	HAXLNHFDDUSKKV-JOCHJYFZSA-N	552.996	7.185	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](C)NC(=O)CCCCCCCCCCCCCCC	141404076	OMAZTBDOTJASLA-RLLISAASSA-N	521.915	10.591	30	50	KKEA	
COc1cc(NC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3C)c(-c3ccc(OC)c(OC)c3)c2C#N)c(OC)cc1Cl	150387131	XDKFEZKYXVQGPJ-UHFFFAOYSA-N	647.153	6.908	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cccc(C(=O)O)c1	150398274	ZSOAMKADYZSGJU-DUDAOGGISA-N	718.917	10.540	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@@H]1N2C(=O)c1ccccc1Cl	239338885	LJKFYGXKWRCRGW-OQVBUGTNSA-O	509.457	5.903	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(=C/c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253506300	SLEOSPFLNGKQLW-ZZKGKFHFSA-N	592.908	11.469	30	50	KKEA	
Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)c1	2543793	ODMMERYWWYDOTP-DHRITJCHSA-N	502.821	5.951	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2926098	KEOQLGGCWKLDDA-DCFHFQCYSA-N	510.461	7.231	30	50	KKEA	
COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	3619704	XAALKDJGTUUBOG-INIZCTEOSA-N	519.320	5.269	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(OC)cc3)cc2OCC)cc1	4231407	REFFXRCVUXQFRJ-MTDXEUNCSA-N	507.612	5.422	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1	12384013	BLRKVQDPTTZNAQ-CQSZACIVSA-N	520.442	5.001	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccc(OC)cc1	14944117	WWWRZGSZZCSVQG-JVAFGIKQSA-N	519.594	5.606	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1	19880609	NEYBMRWJRMEGLA-RBISFHTESA-N	501.623	5.592	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(F)cc2)cc1OC	20367613	CNAJNCWVRIMXPK-CHJDUVSTSA-N	526.608	6.152	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	35973775	UOTNZHGSFWZXOM-JISLCMDKSA-N	505.611	5.416	30	50	KKEA	
CC(C)=NOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	68575451	MQBBBFKKMRTFHS-UHFFFAOYSA-N	519.151	5.935	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	85558255	NMJCSTNQFYPVOR-VHONOUADSA-O	789.153	12.580	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97977068	MKTCAQVXNLSYSS-OAQYLSRUSA-N	587.883	8.249	30	50	KKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	100833814	RLWFXSKFFBTRMC-JTWNBILESA-N	558.494	5.603	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC	111399938	MZOBWBAHWLTJCC-UMSFTDKQSA-N	610.961	10.967	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	150390479	YSAPHJWRIMKMJN-UHFFFAOYSA-N	670.553	11.663	30	50	KKEA	
O=C1C[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	217939009	WVRVLVPECKTFRC-OXOGFPMKSA-N	531.564	5.695	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCN1C(=O)/C(=C\c2ccccc2)SC1=Nc1ccccc1	254489391	VDMMRBOZXACBAE-YGHCPYCXSA-N	504.784	9.772	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255220134	ISCGWWWBTBITFA-WTAKOSIWSA-N	709.197	13.808	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1	888090131	DIKPVBJUMTYAKN-HKBQPEDESA-N	541.736	8.276	30	50	KKEA	
Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)c(C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)c1	2325899817	YOQNFMAMSSHQQR-PMERELPUSA-N	657.554	5.219	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(OC)c(OC)c2)cc1	2030091	KWRXYIZHROWWHE-LHAPQZOASA-N	533.668	8.103	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2758065	ZHXRQCPTRAZMCK-PWUYWRBVSA-N	542.473	6.597	30	50	KKEA	
CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	64859532	CMOWJMGZBDREFB-RYNARFMTSA-N	644.923	5.100	30	50	KKEA	in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	98050344	ATHCKGPPIMQGDJ-XMMPIXPASA-N	560.672	6.192	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	100893593	FEEIQWPSSDAYFN-FCQUAONHSA-N	543.552	6.928	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O[P@](=O)(O)OCCN	150339611	OQEIOUBBMBZINL-UHFFFAOYSA-N	691.972	10.496	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	150435340	HKPVEOLRDSIAQY-PMERELPUSA-N	640.758	8.018	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150475837	LAOGLNRQSDBICE-SMOAUKQDSA-N	740.731	9.055	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150480419	RMHLKELEGUMZCP-VEZPTTSMSA-N	649.750	6.946	30	50	KKEA	
O=c1c2c(nc(NN=Cc3ccc4c(c3)OCO4)n1Cc1ccccc1)-c1ccccc1CC21CCCC1	245324847	AJUHZEZLGJDGKS-UHFFFAOYSA-N	504.590	5.501	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)CCO[C@@H](C(C)C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C	257360816	JISYTCWHNSEYLK-GIRYYEPVSA-N	614.871	6.965	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CCCC(=O)O	299817144	HADGPAWFBKHJNM-RGOCUGCRSA-N	536.882	11.112	30	50	KKEA	in-vitro
O=C1CC[C@H](N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1	1775953447	ZLGNYFOIDAVMHY-DRHIQOPFSA-N	889.812	6.742	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(F)cc2)cc1	1300401	CHISPNVFNFSAPF-WENCNXQZSA-N	514.553	5.600	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCCC	8444096	YRAMIVRCEXKZOZ-XKWLHOGNSA-N	552.715	7.965	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1	20082468	BHYNVULDPJZXOS-VWLOTQADSA-N	533.496	6.257	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	85586059	SEEJZRCEDNOVGA-AUTSUKAISA-N	730.109	12.801	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCn1c(N(CCCC)CCCC)nc2c1c(=O)[nH]c(=O)n2C	100700133	DUBQEPJXRMGZFO-UHFFFAOYSA-N	517.803	7.311	30	50	KKEA	
CCCCCCCCCCCCc1csc(-c2cc(CCCCCCCCCCCC)cs2)c1	115858368	DWWZELSEBSRUMM-UHFFFAOYSA-N	502.918	12.403	30	50	KKEA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1	137571535	WVECGOSHLCROMP-RBZQAINGSA-N	520.010	5.212	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	150343530	BCQDFMKSIQCOGR-QYIMKBBWSA-N	887.469	18.321	30	50	KKEA	endogenous,in-man
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150417253	QXIKCNIHSRXFPB-DFXXOVSGSA-N	645.759	6.334	30	50	KKEA	
CCCC[C@H](CC)CC1(C[C@H](CC)CCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	196160665	SMQUVDNJQVDOLI-RNPORBBMSA-N	642.583	9.765	30	50	KKEA	in-vitro
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253499689	MIROITGPMGDCGI-CSOGKRCFSA-N	526.802	8.139	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253501795	IPNHFMOCGOTVDP-VPHRNWTESA-N	556.784	7.505	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	261523949	UBXIJOJXUFYNRG-MCRIUGPDSA-N	953.094	8.896	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccc(OC)cc23)C4=O)c(OC)c1	263586886	ZHXMYNCGWORNIS-UTVZRWHFSA-N	511.530	5.261	30	50	KKEA	biogenic
C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@]1(CC=C)CCN(C(=O)OC(C)(C)C)C1	1776004869	PBMCRRKILUJZOX-OOOSNSGVSA-N	627.704	6.157	30	50	KKEA	
C=CCCC[C@H](C(=O)NCC1(NC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(OC)cc3)ccc2Cl)CCOCC1)c1ccccc1	1875294148	BQHPDIUQCAPORV-HKBQPEDESA-N	680.267	6.265	30	50	KKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3cccc4ccccc34)N3CCN(c4ccccc4)CC3)s2)cc1	2050025099	SSWQSQZSUQVQIU-RSHGFABKSA-N	568.721	8.670	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	2925011	UENIFCVIKGRYMQ-YKGWIAGDSA-N	564.078	6.511	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925734	MICVDDFWFDVODX-SOKVYYICSA-N	584.894	6.679	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	9012091	MEZMNOLDGUIJQP-HSZRJFAPSA-N	513.468	5.514	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	12416287	MCZIIRXCDILBES-QUGAMOGWSA-N	521.038	6.116	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	97976992	RBLPNDYOHGPUAL-IBGZPJMESA-N	524.282	8.504	30	50	KKEA	
C=CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103547904	GHAHNTDCKCXNGO-UHFFFAOYSA-N	532.190	6.505	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150348984	WNWUMIPFLOKTEZ-MNVCMFJRSA-N	801.878	6.801	30	50	KKEA	
COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)S/C2=N\c2ccc(Cl)c(Cl)c2)cc1OC	150378617	JMTBIBWFIHIWMZ-HLNZKSBVSA-N	658.938	7.382	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426824	YLOAVMLQKROHKK-AFJIDDCJSA-N	644.559	5.813	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC	198313209	BLTYBZOYIMOWDF-VUSAJSNJSA-N	606.929	10.519	30	50	KKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]3c2ccc(C)c([N+](=O)[O-])c2)c1	239165334	NZAHUMVDGBGOEQ-APLXEUBXSA-N	562.619	5.004	30	50	KKEA	
FC(F)(F)C(F)(c1cc(Cl)c(-n2cc(I)cn2)c(Cl)c1)C(F)(F)F	953061188	QHESRNZFDSUOHJ-UHFFFAOYSA-N	506.974	6.073	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	649418	DFKQANPMKPDSLF-RUZDIDTESA-N	513.993	5.844	30	50	KKEA	
O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl	2584964	WPCHOIMMUBVJPX-WYMPLXKRSA-N	528.211	5.288	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	2757448	TWVXWXWWTBLVCL-PBBNMVCDSA-N	560.046	6.038	30	50	KKEA	
N#C[C@@H](c1cccc2ccccc12)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	4546517	XYOADJBZBNEWND-KYJUHHDHSA-N	504.427	8.419	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	97950740	AOSADNJLKBKCGA-DEOSSOPVSA-N	581.050	7.663	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457544	ZXSIOKUULPFQPW-QMNXYOJKSA-N	675.804	7.497	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150469638	YZGVDIIXQZDQFR-HYVCFMKYSA-N	676.216	7.397	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(c3ccccc3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254406007	JLMWABVZCLAJAA-OJWCGUDSSA-N	854.994	5.838	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	261519608	KDEYEEYMIPNKIJ-VLEPBVNCSA-N	974.412	8.332	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	1501015283	ROKMWIUSHIHOGI-VNLUWRNSSA-N	967.121	9.286	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	689608	XWKRKEYIDNSNQU-WRONEBCDSA-N	542.607	5.852	30	50	KKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	696088	VTDUPFPVYLYMDJ-JOCHJYFZSA-N	512.473	5.809	30	50	KKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc([N+](=O)[O-])cc1	985516	UFULLQHSZKVZBV-UHFFFAOYSA-N	531.605	6.583	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063173	XBGKLUMHCOBGHG-DICHSLLOSA-N	521.657	6.826	30	50	KKEA	
N#Cc1c(SCc2ccccc2Br)nsc1SCc1ccccc1Br	2190321	HSECQTHFQFNIMI-UHFFFAOYSA-N	512.317	7.124	30	50	KKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccc(Cl)cc1Cl	2543910	OCQARFQWWZPFGY-IPPBACCNSA-N	512.393	6.825	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	2923386	KRFHGTFZTYTBGW-DCFHFQCYSA-N	523.651	5.067	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	2926921	ZDUJMHKFJKVDCT-NLFFAJNJSA-N	510.428	5.390	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C)cc2)nc1C	16805514	XVEWMIFIMNHMQW-OAQYLSRUSA-N	506.555	5.333	30	50	KKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(Br)cc1Cl	53277261	FUJNOFYHHCFSIB-UHFFFAOYSA-N	526.862	6.865	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCOC)cc1	100674617	CPLRUZKKBSEYQG-SSEXGKCCSA-N	543.660	6.368	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150472919	OWWMOXSWGKUWEZ-UUALVTFQSA-N	633.723	6.546	30	50	KKEA	
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	252695154	VTALWMSTDAVMGY-XKIJYZCZSA-N	540.917	11.369	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253506200	QTZICMUAXVGJBF-SPMLPDQESA-N	598.865	8.072	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@@H]5[C@H](C)CCCC(C)C)[C@@H]4CC(=O)[C@@]3(O)C2)cc1	257350670	ZFEOVDNNRKFJRG-VUJOPAORSA-N	572.852	7.484	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	263585084	DXSPEPKHQCMJID-NIHGUFKWSA-N	521.569	5.723	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	861314	KHQUNXVLPVWIQM-CHJDUVSTSA-N	574.073	6.210	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1OC	1177507	FZNDIGWTTRIPRM-XRHLQHRESA-N	505.412	6.446	30	50	KKEA	
Cc1ccc(Nc2nc(N/N=C/c3cccc4ccccc34)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	4045011	VIOKYNNTFSNGNX-PPFNPFNJSA-N	527.676	6.982	30	50	KKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O	4474583	XPYGGHVSFMUHLH-UUSULHAXSA-N	524.586	6.790	30	50	KKEA	in-man
CCN1C(=O)C[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	33354611	BGDBXUBUMLJZRC-FSPSLNBNSA-N	522.788	6.142	30	50	KKEA	
N#Cc1c2c(c(N3CCN(CCOC(c4ccccc4)c4ccccc4)CC3)n3c1nc1ccccc13)CCC2	54290389	NZSIVEQRYFXJQG-UHFFFAOYSA-N	527.672	5.776	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97949827	ZHXXMSNJEJNVHG-UHFFFAOYSA-N	700.602	13.428	30	50	KKEA	in-vitro
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)Br	100045291	IAAGCYUINJEWTK-PVQJCKRUSA-N	548.965	6.984	30	50	KKEA	in-vitro
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	100556767	ZBZIWEHLDQVTOK-DICHSLLOSA-N	553.655	5.825	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	100701549	ZQWVXDYWSAPKDQ-OAQYLSRUSA-N	587.883	8.249	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	100701588	UCIFRBNQTXPDSD-QFIPXVFZSA-N	539.013	7.495	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2C)SC1=S	100840281	RMZDXZDLVYLGDV-IADYIPOJSA-N	561.817	8.588	30	50	KKEA	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150445477	OTHZNQOVQVMABW-DDLSXHCZSA-N	635.767	7.332	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150462750	MBJLCGGBLNTLAV-RIEKNRFYSA-N	706.286	8.401	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)OCC	150472570	AZXSNBDMSYYFJF-BZFILIQBSA-N	661.861	8.094	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N\c3cccc4ccccc34)c2)C1=O	150663665	UDPQAORAMQWESB-QNZAWXBFSA-N	894.816	14.426	30	50	KKEA	
CCCCCCCCCCCCc1ccc2[nH]c3ccc(CCCCCCCCCCCC)cc3c2c1	205446604	VLDIPIZQJJSIMC-UHFFFAOYSA-N	503.859	12.248	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@H]2c1cc(Br)c(O)c(OC)c1	239165286	NVAYIMNXZLAEQS-UFLBVARNSA-N	598.490	5.256	30	50	KKEA	
C=CCC[C@H](C(=O)N[C@H](CNC(=O)c1nn(-c2ccccc2)cc1OCC=C)c1ccccc1F)c1ccccc1	1875295218	UFKQOQOWVAGCSY-LITSAYRRSA-N	552.650	5.914	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2Br)c1	648542	GQPIICZHNMFQIU-RUZDIDTESA-N	540.454	5.814	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)sc2c1CCCC2	1423088	USWMGVPZGTUSOH-DEOSSOPVSA-N	524.708	6.108	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(Br)c2)cc1	2757843	LSOACLULIXGMFQ-DJUQAAIZSA-N	588.498	6.442	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2757888	DXEKSZWLLQBCMR-QYBDOPJKSA-N	558.096	5.721	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	6459985	TYNYMHSRRVTGBZ-YKGWIAGDSA-N	553.615	5.921	30	50	KKEA	
O=C(/C=C\c1ccc(Br)s1)c1cncc(C(=O)/C=C/c2ccc(Br)s2)c1	25693863	SGCXXNMUGOAFLC-SOSXVSKCSA-N	509.244	6.522	30	50	KKEA	
CC(=O)c1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1	68572875	MUEXGMXDPZKMOG-UHFFFAOYSA-N	546.268	5.562	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85581337	ANRKEHNWXKCXDB-BHFWLYLHSA-N	768.070	11.941	30	50	KKEA	endogenous,in-man
O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422213	ZFEYBRVWBRBPHQ-QMMFTLRZSA-N	684.195	7.460	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457537	ZXSIOKUULPFQPW-VGZNNGDKSA-N	675.804	7.497	30	50	KKEA	
COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OCc1ccc(Cl)cc1Cl	150663618	IBRLLGOPUKNUJG-VPUKRXIYSA-N	632.261	5.397	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2cccc(Br)c2)N2c3ccc(Cl)cc3C=C[C@H]21	229886688	ICYAGPJHQUJERY-GVAUOCQISA-N	514.810	6.387	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]12C	257359345	ZSGQVYLOLWOUMN-IITWBLCGSA-N	506.771	8.465	30	50	KKEA	
COc1ccccc1C(=O)Nc1cccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1	263584734	AAEDXCMGLCIFSA-UHFFFAOYSA-N	565.420	5.159	30	50	KKEA	biogenic
C=C(C)COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nn3C(C)C)cc1	824567075	IQFPKLGWUCJRJX-XXVJPEFISA-N	620.102	6.230	30	50	KKEA	biogenic
C=CCCC1(C(=O)N[C@@H](C)[C@H](NC(=O)C(C)(C)CC=C)c2ccc3ccccc3c2)CCN(C(=O)OC(C)(C)C)CC1	1776004118	GLUWXTLEVZYKKZ-SVEHJYQDSA-N	575.794	7.088	30	50	KKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2cc(OC)c(OC)cc2OC)C4=O)cc1	1848443336	IJCHHZCSUWCDNZ-MSXFZWOLSA-N	516.502	5.378	30	50	KKEA	
C=CCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@H]2c2ccc3ccccc3c2)cc1	2085549	ZMMOJGVZPTUXRI-AREMUKBSSA-N	528.406	6.079	30	50	KKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Br)cc3)c2C#N)cc1	2361647	JOCPUTPDMFLTDX-UHFFFAOYSA-N	530.447	6.789	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	2776088	LQZGDJMSXMOPAC-JHOBJCJYSA-N	544.047	6.332	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2779920	WTGKVODIAWBCMT-MNNSJKJDSA-N	514.021	6.324	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97950924	UYCUOCFDYHPTQP-QFIPXVFZSA-N	591.904	9.184	30	50	KKEA	
Oc1ccc(Br)cc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	100397667	ZOIWEZWYLVPOMF-WGARJPEWSA-N	524.216	6.487	30	50	KKEA	
CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1	101055240	KLGWFBUHDHGZAW-FFBNYTFJSA-N	585.208	6.098	30	50	KKEA	
CCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCC)c1OCCCCCCCC	115252132	VVBKUDZNUACXIX-UHFFFAOYSA-N	506.768	9.603	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2ccc(I)cc2)c(OC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl	150349053	RYVWSGKTCNKKMX-ZHSUKTGHSA-N	685.128	9.094	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1NC(=O)c1cc(/N=N/c2cc(C(=O)OC)ccc2O)c2ccccc2c1O	150393173	KTYHNEMOXSHJAB-QJGAVIKSSA-N	766.980	12.101	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1	150439724	UCYRZWYTLNYIBE-WSOTVMCUSA-N	691.831	7.758	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]12F	163504430	PAOQONNCCKQGIQ-GJBJXMDJSA-N	612.095	7.419	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1	169816576	LOGRVQAKFIGTHV-UHFFFAOYSA-N	566.868	9.836	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253501915	MIROITGPMGDCGI-XGBKSUAVSA-N	526.802	8.139	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccc(C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253504153	AYIBIENYUPMCJM-OOAIHKFSSA-N	751.108	10.440	30	50	KKEA	biogenic
CC(C)=CC[C@@]1(O)C(=O)C(c2c[nH]c3ccccc23)=C(O)C(=O)[C@]1(CC=C(C)C)c1c[nH]c2ccccc12	2332925045	FKARJDVLURQXTL-AJQTZOPKSA-N	508.618	6.452	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2061984	RHGXARMWCLVIED-PZGXJGMVSA-N	516.012	6.627	30	50	KKEA	
COc1c(Cl)cc(Cl)cc1/C=N/N1C(=O)c2ccc([N+](=O)[O-])cc2N[C@@H]1c1cc(Cl)cc(Cl)c1OC	2192752	DSPBPEGWQSYELX-UGZOUUKJSA-N	570.216	6.826	30	50	KKEA	
N#Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Br)cc2)CCCC4)cc1	2263087	HTDRLPNGEIDGRD-UHFFFAOYSA-N	508.466	6.252	30	50	KKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1)c1ccccc1N2	8450854	TYEXOVCCGDDLER-GTYOFVGBSA-N	550.014	7.463	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9985172	SFSASJUSQJUBDK-FNZWTVRRSA-N	515.704	6.482	30	50	KKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	16513060	ZPVVAGVTYLSJGL-UVHMKAGCSA-N	514.210	7.032	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)c(OCC)c2)CC1	20271076	HSAHFRRLTZCQLM-UHFFFAOYSA-N	513.107	6.197	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	32786181	KILNVBDSWZSGLL-LHEWISCISA-O	735.061	11.244	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	97950917	UVJZHMGXQWHNSF-JOCHJYFZSA-N	601.910	8.639	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97974316	FDRMKYVTIFSDPR-MMROLVBFSA-N	839.931	7.689	30	50	KKEA	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118919152	RRLQCDVGNBTFIN-HIABAPAVSA-N	566.739	5.069	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150343812	SZPQTEWIRPXBTC-LNNNXZRXSA-N	891.023	7.841	30	50	KKEA	in-vitro
CN1CCN(c2ccc3nc(-c4ccc5c(c4)NC(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)N5)[nH]c3c2)CC1	205898531	LQFJIAYWATWTRS-UHFFFAOYSA-N	536.724	6.558	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@@]43C)[C@H]1CC[C@H]2O	252679382	LOMKDBOLEIVYSN-GNBUDUDOSA-N	503.687	5.523	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C[C@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12	253503837	YABINOWRXLPITN-LBMOLGFWSA-N	573.734	5.231	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)(c2ccccc2)CCO1	253505887	NOHWWZMHQYUGPB-USNGAPDMSA-N	675.863	5.354	30	50	KKEA	biogenic
CC1(C)/C(=C\C=C2C=C(I)C(=O)C(I)=C2)N(CCCS(=O)(=O)O)c2ccccc21	334160120	SFPKEYWHHIHKEO-DJKKODMXSA-N	637.277	5.093	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442613	CCHDLYFYSCICCO-SCTMPGDFSA-N	734.202	5.917	30	50	KKEA	
C=CCC[C@H](C(=O)N[C@@H](CNC(=O)c1nn(-c2ccccc2)cc1OCC=C)c1ccccc1F)c1ccccc1	1875295220	UFKQOQOWVAGCSY-WNJJXGMVSA-N	552.650	5.914	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)s1	1122702	NWBKQIKQKCAXLQ-WRGVRERRSA-N	544.673	6.083	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(N(C)C)cc1	1460843	NWEYUORBMKDAQU-UDNBHOFDSA-N	567.686	5.779	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2sc3c(c2c1=O)CCCC3	1746308	COWBBVUOEKDKRG-UHFFFAOYSA-N	507.656	6.044	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1C	5355581	LLJHUJOOSNOTDU-JOCHJYFZSA-N	520.607	5.427	30	50	KKEA	
CCCCCOc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(OCCCCC)cc4)cc3)cc2)cc1	8426959	KXJASXMHOGWBEP-IRKUSUMASA-N	546.755	9.917	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	9861102	CEKNSTJDYAZFON-QHCPKHFHSA-N	526.431	5.104	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	9861103	CEKNSTJDYAZFON-HSZRJFAPSA-N	526.431	5.104	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	100561787	VASDZXMKSPFRGD-UBOZLPQGSA-N	586.128	7.488	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OCC)c(OC)c2)cc1	100677299	WHHCKOUJDOSJIP-DEOSSOPVSA-N	580.659	5.607	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100732399	PNMHLOUFUSRSFJ-WNNZTAQKSA-N	625.718	5.997	30	50	KKEA	
O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccccc1	101126980	AJOYJSLDROYVFY-XAYXJRQQSA-N	544.376	6.264	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)O)cc1	150398251	ULTXWIVRRSDWDO-DUUIQBMXSA-N	754.972	10.089	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	169810935	VAFVPAKNJFBOFX-GWIKJDHCSA-M	571.519	10.913	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253534011	VZPAJJOLRAYDSO-WNNIKODBSA-N	576.822	6.716	30	50	KKEA	biogenic
COc1ccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)cc1OC	254291128	CZCYLMJWKDADHN-NKOBCFHYSA-N	846.927	5.087	30	50	KKEA	biogenic
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccc(OC)cc34)C5=O)c(O)nc2c1	263586579	VXLHQCWXPOGDNK-GMHBOUQGSA-N	548.551	5.507	30	50	KKEA	biogenic
CCOc1cc(N2CCN(C(=NCCc3ccc4c(c3)OCCO4)NCc3cc(F)ccc3Oc3ccc(F)c(Cl)c3)CC2)ccc1[N+](=O)[O-]	1875320893	YXSGHYJTFGOLFK-UHFFFAOYSA-N	708.162	6.999	30	50	KKEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)/C=C/c5cc(Cl)ccc5OCc5ccccc5Cl)CC4)cccc3C2=O)C(=O)N1	2325899241	WWOQONCSJDTVAR-ICFJDMLASA-N	656.566	5.637	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	651860	NZCWIURWNILULK-PZGXJGMVSA-N	514.021	6.454	30	50	KKEA	
COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c(OC)c1	1430156	NALXZANIOIADGW-HXUWFJFHSA-N	504.652	6.070	30	50	KKEA	
O=S(=O)(Oc1ccccc1Cl)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccccc3Cl)ccc1-2	2590073	UQSVNOHUJQKYQX-UHFFFAOYSA-N	576.435	5.736	30	50	KKEA	
C=CCn1c(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2sc3c(c2c1=O)CCCC3	2889491	XAEAYYSKWYLNLK-UHFFFAOYSA-N	538.670	5.301	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	8214382	WDPYZTKOEFDTCU-WDJQFAPHSA-N	630.882	7.928	30	50	KKEA	in-man
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411745	UCBBGXLXIZIEBX-ONOMSOESSA-N	529.681	6.734	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCCC)c(OC)c2)cc1	16729973	YRHDKANVVZVZMN-YWEHKCAJSA-N	537.653	5.810	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	35973778	WTRIZCBHQDHDGU-HFUYDOEQSA-N	505.611	5.503	30	50	KKEA	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	59641071	QAGIXCRBQCTUHQ-MUUNZHRXSA-N	549.502	7.908	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)n2)cc1	100547826	FXUFYEAMJLOBMC-MUFRIFMGSA-N	556.539	5.452	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	100689821	MNNOWJDFXPBZBS-AVRWGWEMSA-N	572.521	5.821	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S	100871745	NHEPJNKSHFRKNB-ULJHMMPZSA-N	526.127	7.373	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	101128730	FDIHEDDXOLHKTD-QYJHSCKRSA-N	602.716	5.134	30	50	KKEA	
Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCCCCCN3C(=O)[C@@H](CC(=O)Nc4cc(C)ccc4C)S/C3=N/c3ccccc3)C2=O)c1	150345317	GOKRPDKBVDXWNV-YUPPNRDESA-N	789.040	9.101	30	50	KKEA	
C=C([C@@H](COCc1ccc(OC)cc1)C[C@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831764	GHDPUHRMSWCUMN-GQGFRDOUSA-N	669.608	8.094	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1O[C@]2(CCCCO2)CC[C@@H]1C)CC[C@H](/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O[C@H](CC(C)=O)CC[C@@H]2O)O1)O3	253478845	NJOGICJCSWVJKS-GBJNYDBQSA-N	758.990	5.967	30	50	KKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccccc3)c1)=C2	263585077	DWNRJBUQDOXDMS-UHFFFAOYSA-N	535.394	5.150	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OC)c1OCCc1ccc(OC)cc1	888090147	FRLGGXQQXIFAEJ-UVCOJHEQSA-N	681.134	6.078	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccccc2C(=O)O)o1	888090273	PLRNAFVZQQKPQC-SCQMTQESSA-N	610.999	5.397	30	50	KKEA	
C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	1772820065	FKTQBZHKUPHHSC-VXXIEIQQSA-N	588.873	8.967	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc3c(c2)OCO3)cc1	667065	XZQVKCKCZMCGHC-DJUQAAIZSA-N	523.585	5.529	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	708171	XZBTYVFFSUNBPD-PEBXRYMYSA-N	532.818	5.351	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	2704628	YFPCZQFMPILWTR-ONUIUJJFSA-N	527.646	6.645	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	2753669	IVIVMMAVNODBNU-HTOJEEBVSA-N	570.733	8.747	30	50	KKEA	
CC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)c(Cl)c1)c1ccc(Oc2ccc(C#N)c(C#N)c2)c(Cl)c1	2923924	DDVQHAVRRBRKSH-UHFFFAOYSA-N	549.417	8.391	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc3ccccc3n2)cc1	8427528	RJBNLKOTFOUXMI-RGJYROARSA-N	524.664	8.634	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C	150424588	XJUWVZQRZBIWQF-NBXYUPGTSA-N	689.831	7.743	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150471538	VLPMQSJEXNBJOA-RWTZSVALSA-N	723.873	8.349	30	50	KKEA	
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccccc2-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1	198002331	RNGCGRQNGQFBJS-UHFFFAOYSA-N	706.426	8.970	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017393	VQADGGHNXABKOV-BVLRIMARSA-N	714.082	7.777	30	50	KKEA	
CCCCCCCOc1c(OC)cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cc1OC	1848444020	CRYRHLNAJLEZHA-FQEVSTJZSA-N	517.630	5.898	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1	2063171	AFFLKLJYCFCCEF-IEWVHIKDSA-N	537.656	6.587	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	6844808	UDWBMXSQHOHKOI-UHFFFAOYSA-N	645.972	7.659	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC	8195621	MHFRGQHAERHWKZ-HHHXNRCGSA-O	524.744	7.119	30	50	KKEA	investigational
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(OCC)cc2)nc1C	16730277	QFLPQSWKAXIIMG-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)ON=C(c2ccccc2)c2ccccc2)n1	43061791	OVXMBIVWNJDDSM-UHFFFAOYSA-N	609.595	5.495	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	100726797	PPLRSLMQZMFUMB-QHCPKHFHSA-N	571.486	8.920	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S	100756024	LOHXOMHSVFUQNP-MEFGMAGPSA-N	533.763	7.890	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426833	YLOAVMLQKROHKK-ACSYHNTCSA-N	644.559	5.813	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCC[C@H]2[C@@H]3C=C[C@H]4[C@H]3[C@@H]3[C@@H]2C=C[C@@H]3[C@@H]4CCOS(=O)(=O)c2ccc(C)cc2)cc1	248019339	LVQGKIBIYWIVRS-BRBVZSAQSA-N	554.730	5.291	30	50	KKEA	
C[C@]12C=CC(=NOCC(=O)NCCc3c[nH]c4ccccc34)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	253533826	RVZSSVZDUJZMCW-NXVHAMJLSA-N	515.698	5.689	30	50	KKEA	biogenic
CCN(CC)[C@@H](CNc1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N)c1ccc(C(C)C)cc1	1857799830	GDUHUYFDDJBRRK-PMERELPUSA-N	543.111	8.064	30	50	KKEA	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@@H]2c2ccc(Cl)cc2)c1	2325704796	YMBJLQAREIUYAA-MKNMOWFCSA-N	748.692	8.300	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	1076385	PCZYCBCLDGOSBO-CLYVBNDRSA-N	545.661	5.478	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC	1461034	DFMSLPVAIIUQKG-ROTAYESASA-N	554.643	5.721	30	50	KKEA	
Fc1ccc(C#Cc2ccc(-c3nc4ccccc4nc3-c3ccc(C#Cc4ccc(F)cc4)cc3)cc2)cc1	2062055	UCKXUJMHQSHDHA-UHFFFAOYSA-N	518.566	8.042	30	50	KKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)c1cc(F)c(F)cc1Cl	2188092	ARHOEZJNQQKBDZ-WJOKGBTCSA-N	574.023	8.309	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cc(OC)c(OC)cc2OC)cc1	2844236	OUTPTHYTWLWKMT-PRAQEBQASA-N	559.615	5.419	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9983953	DJEOUOJQARWCCR-UQBPGWFLSA-N	501.677	6.174	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC	56898850	BARWIPMJPCRCTP-CLFAGFIQSA-N	532.938	12.605	30	50	KKEA	in-man
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(Cl)cc2)cc1C	98050340	DHSSBTFWRICZOS-OAQYLSRUSA-N	539.009	5.548	30	50	KKEA	
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cccc([N+](=O)[O-])c2)[C@@H]1C#Cc1ccccc1	100199062	WICWQHSRWZIPNB-AREMUKBSSA-N	522.557	5.158	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1ccccc1	100561551	ZRPPTSWNJVOPLN-CMVGPNDKSA-N	551.683	6.835	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccccc1	100561553	ZRPPTSWNJVOPLN-SYBRLPANSA-N	551.683	6.835	30	50	KKEA	
COc1ccc(CN2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4C#N)c(I)c3)S/C2=N/c2ccccc2)cc1	150345885	IFHIAQRIZRTQBM-OASVIOOMSA-N	783.429	8.159	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1)c1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Cl)cc3)cc2)c([N+](=O)[O-])c1	150348466	ZJAMXBNTKOYKAW-KWSSJOFQSA-N	638.463	8.841	30	50	KKEA	
CCCCOc1ccc(-c2c(C#N)c(SCCCCSc3nc(C)c(C(=O)Nc4ccccc4)c(-c4ccc(OCCCC)cc4)c3C#N)nc(C)c2C(=O)Nc2ccccc2)cc1	150398707	KMQVBOPSDNQOGF-UHFFFAOYSA-N	889.160	12.698	30	50	KKEA	
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2Cl)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccccc1Cl	248322048	VQDUNEOOWQBSRV-PUXRKXTJSA-N	667.416	9.031	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@@]12O	253502170	FQJYFXFWPUOPTA-QOUDEALWSA-N	571.843	6.689	30	50	KKEA	biogenic
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2OCc2ccccn2)CC(=O)O3)C1=O	263585468	JBGWXRVTORBELR-MAAPNWIXSA-N	505.526	5.726	30	50	KKEA	biogenic
C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@H]12	2080959834	VXHGZMADPGKYHA-WKRKLRMFSA-N	556.831	9.080	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9358224	IKYOLTCLRRDVCK-WVXBCFDCSA-N	518.569	6.281	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1	34105932	JRCPWHCQNCWTHH-NHFJDJAPSA-N	523.683	6.548	30	50	KKEA	
CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC	100123884	CKGVBFQDYSPMSY-XMMPIXPASA-O	538.683	5.782	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672104	NRAPPFJVURLICB-WJOKGBTCSA-N	570.686	5.877	30	50	KKEA	
CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CCCCCCCCCC)CCCCCCCCCC)cc1[N+](=O)[O-])C2=O	150344977	RHSBPJTVRTWCJJ-UHFFFAOYSA-N	989.440	15.259	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(N(CC)CC)cc1	150392270	YQLZEQOTTUMWTP-JHVPYTPYSA-N	746.031	11.688	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150461051	DYYSCCKMEOSIMP-JNYBUSFRSA-N	649.794	7.722	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H](c1ccccc1)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)OCC	150472565	AZXSNBDMSYYFJF-JSXFGMRASA-N	661.861	8.094	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150479359	RJIKOQZFJBKBTK-TXTDGAROSA-N	647.750	6.936	30	50	KKEA	
COc1cc([C@@H]2[C@@H]3C(=O)N(C4=C(C(C)=O)[C@@H]5CC[C@H](C(C)(C)C)C[C@@H]5S4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	229948642	PPZVANFLPNETLR-XZCRJGLCSA-N	635.739	5.837	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)c(OC)c1OC	253411446	OPUXZGAJZYNSNJ-HUTJOEHLSA-N	540.524	5.184	30	50	KKEA	biogenic
CCCCCCCCCC[C@H](CCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(C[C@@H](CCCCCCCC)CCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	575628222	IBVJZYTVOIAPRS-DWLUHHLHSA-N	981.140	18.611	30	50	KKEA	
O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cc(-c3ccc(F)c(F)c3)on2)c1)c1cc(-c2ccc(F)c(F)c2)on1	1775975325	HHXPOLPLOJTGAV-UHFFFAOYSA-N	638.427	7.294	30	50	KKEA	
C=C1OC(=O)/C(=C(\O)[C@H](C)[C@H]2[C@@H](/C=C(\CO)[C@@H]3O[C@H](/C=C/C[C@@H]4CC[C@H]([C@@H](C)OC)O4)CC[C@H]3C)CCC[C@H]2C)C1=O	2332918156	VWTZTAGDUMCULM-RIDNBQOTSA-N	586.766	5.758	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1	719240	HDKHDEPVLFBTBT-HSZRJFAPSA-N	508.368	5.558	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2544403	BFGMDZQZNLIWCT-KPGMTVGESA-N	582.440	6.891	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc(Cl)c2)cc1	2757407	UUOOGYASGWELJF-HLADLETHSA-N	528.048	6.496	30	50	KKEA	
CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OC[C@@H]1COCCOCCOCCO1)C(=O)OC[C@@H]1COCCOCCOCCO1	150344451	PQDPQSWXOQEQHB-COCZKOEFSA-N	817.155	8.578	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457079	LWZQMYQLJRPHKJ-LHKMDIPOSA-N	659.761	6.883	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@@H](O)[C@@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	253500089	VVPXASQNOLYBCR-GZBUAONHSA-N	673.932	5.792	30	50	KKEA	biogenic
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2925325	UURWFLLNHCITPQ-UQBPGWFLSA-N	510.974	5.190	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	2927406	NIGBWNJXNMUPDJ-WBBHLRKXSA-N	539.628	5.688	30	50	KKEA	
CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1	14276972	SWOCSPJYINCHOW-UHFFFAOYSA-N	521.739	7.701	30	50	KKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1	19880617	NEYBMRWJRMEGLA-DFHRPNOPSA-N	501.623	5.592	30	50	KKEA	biogenic
O=C(c1ccccc1)c1ccccc1/C(O)=N/[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	59213101	XMBKDCAFLIHARF-UHFFFAOYSA-O	531.635	7.974	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1	97971027	YXUGHIYQJISXMF-MUUNZHRXSA-N	567.513	6.801	30	50	KKEA	
O=C(Oc1cccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cccc(OC(=O)c5ccccc5)c4)c(F)c3F)c(F)c2F)c1)c1ccccc1	97994398	SYAKQPIQFFDLDT-UHFFFAOYSA-N	722.540	10.489	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(Cl)cc2)cc1	100679422	ABPVTEHGLUEXTL-QFIPXVFZSA-N	555.052	6.243	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	100689825	MNNOWJDFXPBZBS-BVZFJXPGSA-N	572.521	5.821	30	50	KKEA	
C=CCOC(=O)N1[C@H](COC(C)=O)Cc2cc(C)c(OC)c(OCC=C)c2[C@@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C	137409688	UJXIWGNJNRZJKF-LSQMVHIFSA-N	588.698	5.094	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	150401340	HAMWMRUKAKBIBD-WHLCRQNOSA-N	646.600	6.141	30	50	KKEA	
CCCC(=O)C1=C(Nc2ccc(-c3ccc(NC4=C(C(=O)CCC)C(=O)[C@H](C(=O)OC)C(C)(C)C4)cc3)cc2)CC(C)(C)[C@H](C(=O)OC)C1=O	150415237	ZGAUELUAJGRJHL-AQOUDTPCSA-N	684.830	7.000	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150435761	IJMKAPJDDWCSKR-ZWEIEUJTSA-N	648.737	7.288	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457975	LCLFXFGTOJEZFG-DNNDWWBDSA-N	643.787	6.968	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150469632	YZGVDIIXQZDQFR-QMDVFYPZSA-N	676.216	7.397	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](Cc1cccc(F)c1)(Cc1cccc(F)c1)Cc1cccc(F)c1	169817482	ZIMOSWGYBYJXRC-UHFFFAOYSA-N	580.895	11.680	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	225411287	PAUJHKJHBSBARW-DOBADDLBSA-N	604.744	5.561	30	50	KKEA	biogenic
C=C[C@H]1O[C@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@@H]1C=C[C@@]23CC[C@@H]([C@H](OCOC)C(=O)[C@H]12)C3(C)C	257359343	ZRTWUOZXCCMCTJ-XTJCWZRWSA-N	614.852	6.160	30	50	KKEA	
C#CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)ccc1OC	888089324	VNBIEVQQPFSNIA-GKSLSECYSA-N	608.043	5.229	30	50	KKEA	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CC2)C[C@H]1CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)ccc1Cl	1875295377	WDJMVDOUYUHNPT-SETSBSEESA-N	701.286	5.700	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC	1111144	BYNGKQIGCKRECE-JIYROHSKSA-N	568.670	6.030	30	50	KKEA	
C=CCOc1cccc([C@H]2Nc3ccc(I)cc3C(=O)N2c2ccc(OCC)cc2)c1	2086348	XPHSJTYNMPRPOC-DEOSSOPVSA-N	526.374	6.026	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	2347583	NLUPWCBZHLVZQB-CGOBSMCZSA-N	523.037	5.653	30	50	KKEA	
CCCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	19794405	YAZKPSZIDNNPNC-UHFFFAOYSA-N	516.476	6.220	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O[C@@H](CC)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1	98050383	XTUBFVFAKHDCEE-YTTGMZPUSA-N	507.674	8.541	30	50	KKEA	
OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	137266890	GZPAINIKTKBDHV-UHFFFAOYSA-N	590.358	8.889	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150339437	AQZYBQIAUSKCCS-UHFFFAOYSA-N	821.106	10.471	30	50	KKEA	
O=C(/C=C/c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)cc1)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)cc1	150403473	FPIBKDWZFKIILR-LJSLZJNKSA-N	944.964	12.519	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1	150426804	UECPOOLZHDSPEC-SBXHHDGASA-N	636.107	5.668	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3ccccc3F)ccc2O1	150472716	JVGWSARPEKHLOS-KNZGKXHUSA-N	628.534	7.226	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150475680	WCWFRLJDUFKFJF-TXTDGAROSA-N	663.749	6.555	30	50	KKEA	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1	150663592	HHHWOJPZAAIUTQ-SQHHVHJUSA-N	721.872	6.372	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC	229932290	BNESVEPATFAYCP-FKIBOPDCSA-N	560.716	5.724	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@@H]2O	252679308	KQGBJEZYOYEOPW-IDALSMDISA-N	522.686	5.057	30	50	KKEA	biogenic
COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253533875	VLWUGOWENZPUIF-QQYCSSSCSA-N	714.987	8.010	30	50	KKEA	
COc1ccc(C(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@H]4C[C@@H]4O[C@@]43C2)cc1	257348994	KQZNNHHBRGZDCQ-HCNYACPMSA-N	536.797	8.473	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	409414593	XVECFOKIKQREAO-CGXNWDNOSA-N	522.839	10.617	30	50	KKEA	
N#Cc1c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)sc2c1CCCCCCCCCC2	2113167	INKIWPBHVPORSM-UHFFFAOYSA-N	551.550	8.433	30	50	KKEA	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)cc1COc1ccccc1Br	2784396	OFSSVXUFPNFUJZ-UHFFFAOYSA-N	581.576	8.442	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	8860478	AFSHUZFNMVJNKX-LLWMBOQKSA-N	621.000	11.509	30	50	KKEA	endogenous,in-man
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccs2)cc1OC	9598289	NWFJWXGQZMBDHV-ACSYHNTCSA-N	514.647	6.074	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O	64622542	PPTNNIINSOQWCE-WJOKGBTCSA-O	650.855	7.692	30	50	KKEA	in-vitro
CCCCCCCC/C=C\CCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	96095498	AEJPDHWODCHVKB-NFEGVRLHSA-N	664.113	11.431	30	50	KKEA	in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	100690373	ANWOKUZHLLLICN-FQRUVTKNSA-N	556.522	6.116	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)N/N=c2\sc3ccccc3n2C)cc1C(=O)O	150389020	DSVFBCQRKCGQME-MVJHLKBCSA-N	651.917	6.987	30	50	KKEA	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O/N=c2/oc3cc4c(cc3c3c2CCCC3)CCC2(CCCCC2)O4)cc1	150400263	XRXBREPYXQLUCB-KAVZPQNDSA-N	640.802	6.597	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150475148	VANUDINXPKNXCS-MIOXIQPJSA-N	657.770	6.500	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150488562	YYJBDMLLDXSEMQ-VEZPTTSMSA-N	673.813	7.196	30	50	KKEA	
COc1ccccc1[C@@H]1[C@@]2(C#N)CN(c3ccc(Br)cc3)C[C@@]1(C#N)C1=NCN(c3ccc(Br)cc3)CN1C2=S	150661716	XDCYKGLGNQBZBJ-NPBSGPTKSA-N	676.438	6.321	30	50	KKEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	169731058	WDZCUPBHRAEYDL-MJAHEUJZSA-N	877.045	5.648	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)cc1	217763554	GZWAUUISOQIERK-LPGPRXSPSA-N	508.482	5.711	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21	248273389	RARPEMFVVRDJSW-IOFRSWCQSA-N	605.901	8.609	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@H]6CC[C@]6(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@@]12C	257350554	YJQMQSBLTADNMY-KJYOZNACSA-N	835.377	15.084	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)CCO[C@H](C(C)C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C	257360817	JISYTCWHNSEYLK-PTJQIMGPSA-N	614.871	6.965	30	50	KKEA	
C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1OC	263586582	VXSDFOYTDMRXFX-LJQANCHMSA-N	544.556	5.587	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824912933	VEWJSSIFHDOKPD-LBBRDLIXSA-N	736.243	6.467	30	50	KKEA	biogenic
N#Cc1ccc(Oc2ccc(Oc3ccc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc3[N+](=O)[O-])cc2)cc1	1875351749	HJKCMZLWNQCDKE-UHFFFAOYSA-N	584.610	6.088	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	801140	GUIXYBMKGOWEGK-WKRVVKTRSA-N	582.609	5.480	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2731667	FCAUSICTNCICAB-FQRUVTKNSA-N	512.071	6.007	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1)c1ccccc1N2	9246703	WGVUHSVAFYEZBA-XJFCNFDWSA-N	515.569	6.809	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97969118	NNTGAVYNNWRASO-WJOKGBTCSA-N	570.686	5.273	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	100680708	MZUOWRPJWWECRP-XMMPIXPASA-N	548.661	6.323	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1	100681184	SLAPORDPOPICCN-JDXGNMNLSA-N	541.644	6.202	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150457677	HIBLOLNHIVPKHV-XTUFCYCQSA-N	682.651	8.266	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150480491	MEKQRJRHOSKDAK-UUALVTFQSA-N	684.623	7.714	30	50	KKEA	
CCCCCCCCCCCC[C@H](Oc1ccc(O)cc1C(C)(C)C)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	150541312	YHJJWJVVAALDFC-UMSFTDKQSA-N	778.649	12.163	30	50	KKEA	
CCCCCCCCCCCCCCC[C@@](O)(CC)[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169817348	JETQITUBPKDAHB-PSXMRANNSA-N	528.897	8.318	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254904431	CWHOTIZZRMFBCH-UTJDGHFISA-N	883.004	5.876	30	50	KKEA	biogenic
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	306146203	CKKJPMGSTGVCJJ-DRXZREAASA-N	851.913	8.418	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1	888089024	DASTYIAKWPWSIQ-YIMSUDFKSA-N	693.145	6.004	30	50	KKEA	
CN1/C(=C\C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)C(C)(C)c2ccccc21	1875352863	RWFXVNQDFRPSAO-UYNMVUAKSA-N	506.602	5.035	30	50	KKEA	
CCOC(=O)N1CCN(/C(=N\c2sc(-c3ccc(F)cc3)nc2-c2ccccc2)c2ccccc2)CC1	2050025177	XZJCUARLINYXGE-FSRJSHLRSA-N	514.626	6.469	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1	718274	CLXOGWXCTKHVCL-XJFCNFDWSA-N	508.618	6.420	30	50	KKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	1438584	LULFRYIMJSQNHU-WXTAPIANSA-N	521.610	5.034	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	9680308	ZCFRLLZAVWCIRM-PPHZAIPVSA-N	522.041	6.292	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	19760629	JWOQJTNGEITARA-NGQVCNFZSA-N	523.629	5.851	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	32822175	IHNKQIMGVNPMTC-RUZDIDTESA-O	524.700	5.992	30	50	KKEA	endogenous,in-man
C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95686726	NSSMHXVPVQADLY-UHFFFAOYSA-N	568.170	6.750	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Br)c1	100732489	GFPALQJHYIMBPL-NQHRYMMQSA-N	568.464	5.172	30	50	KKEA	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253503154	GUYZSCCGONIRKK-JKFWYBJMSA-N	578.750	5.523	30	50	KKEA	
CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O	257347119	UROPHYXGAVFTRG-MZUZMJAHSA-N	553.720	5.279	30	50	KKEA	
CCCC[C@H]1SC(C)=NN1C(=Nc1nnc(C)s1)N1CCN(/C(=N\c2nnc(C)s2)N2N=C(C)S[C@@H]2CCCC)CC1	261490475	ACNPSQNUHHEKEK-INCJAANLSA-N	648.958	6.096	30	50	KKEA	
CC[C@H](C)[C@H](NC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	822645991	NJGLYXNVJFEDQT-JTBZJOMQSA-N	818.320	5.319	30	50	KKEA	biogenic
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)cc(OC)c1OC	1218581	UYTRWBDFPMHRKY-MUUNZHRXSA-N	547.051	6.823	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OC)cc2)cc1C	5355376	FRQXSEBTQZLAED-QHCPKHFHSA-N	550.633	5.517	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	24081187	SKACISXSJOBTPT-MHZLTWQESA-N	506.643	5.269	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	85810803	AMXRERGJDVUTMF-SJARJILFSA-N	751.231	14.868	30	50	KKEA	endogenous,in-man
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)=C3c3ccccc3)cc2)=C1c1ccccc1	97976892	CDSWVVKOGGSZOB-UHFFFAOYSA-N	690.842	11.896	30	50	KKEA	
CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	100017547	FYNXDGNCEBQLGC-PZHGTCLVSA-N	546.840	9.137	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150340049	CNGSOZKJBWHOEG-KRNHIMMGSA-N	885.453	18.097	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O	150412006	CCBKMXCQQCVUNM-HXUWFJFHSA-N	892.359	12.979	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1	150435609	RXPCOCGRINZVLD-LHKMDIPOSA-N	640.714	6.166	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F	150663302	QSTAMEPSOLLUIP-NIJXNBFTSA-N	629.537	6.721	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC)c(C)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	159440382	FLPUMUBDOSZEAH-DGBHDHARSA-N	688.806	5.840	30	50	KKEA	
C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	205997268	NURVVZIGRBBQCB-UHFFFAOYSA-N	554.711	6.098	30	50	KKEA	
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@H]3CO)O2)c(O)nc1=O	239412517	SUUFOBBYDROJCB-UNSIAFCMSA-N	989.652	6.732	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12	242522395	IQMKPBFOEWWDIQ-OQGFRWRESA-N	594.625	7.205	30	50	KKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(-c4ccc(C(=O)O)cc4)o2)CC(=O)O3)C1=O	263586412	UDXAFPBXIIBTSO-FQOPDIHJSA-N	508.482	5.711	30	50	KKEA	biogenic
C=CCN(C(c1ccccc1)c1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1	1857524178	AYIZXLJNZAFWEG-UHFFFAOYSA-N	537.599	10.510	30	50	KKEA	
COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)o1	843762	PWFASBLODPSJDV-UHFFFAOYSA-N	525.985	6.917	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)cc2Br)cc1	1214088	MQDPYUWEEIHMHF-HPGBDJQBSA-N	535.438	6.454	30	50	KKEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)c1	2543712	IFOXADQZTURDTL-VTNSRFBWSA-N	578.477	7.061	30	50	KKEA	
FC(F)(F)c1c(C(F)(F)C(F)(F)F)nc2ccccc2c1Nc1ccc(I)cc1	2913479	MTRDJXNFGIOIKE-UHFFFAOYSA-N	532.172	7.256	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	8440748	OIPUMOWYUQADDC-SUYBVONHSA-N	507.630	6.233	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	12402191	IWCZNNMKKBENEU-NDEPHWFRSA-N	512.572	5.701	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC(C)=O)cc1	35817494	SSIDHYMYMMSQMK-VZAVBHJOSA-N	508.014	5.969	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c3N2)cc1OC	59845042	MNYLKNJCPQYLIF-CBJTVTONSA-N	545.587	5.871	30	50	KKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950704	HZHMWMZVWNXOTM-HNNXBMFYSA-N	550.721	5.751	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	97950945	YZAQMCWQVNPVSX-HSZRJFAPSA-N	506.946	7.571	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557434	WZXFVRSYNRSROX-PZGXJGMVSA-N	530.020	6.029	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100576032	XUIBTJBRFNDSGY-SLGOVJDISA-N	588.100	6.600	30	50	KKEA	
O=C(c1ccc(Br)cc1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150345601	ZZUHWLUVQQXPAI-WCBMZHEXSA-N	635.064	7.504	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc(Br)c1O	150456096	QPSUHMLPVOAMRW-ZZIWUOEGSA-N	623.481	5.787	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)s2)cc1	150458122	HXNLTSRGMGIPIT-ZCCBWQDPSA-N	661.805	7.668	30	50	KKEA	
Cc1cc(C)nc(N/C(=N\C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2Br)n1	245241920	UDQDCWSOHJKMCJ-RQTOMXEWSA-N	603.521	5.049	30	50	KKEA	
COc1ccc(C(=O)O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@H]4C[C@@H]4O[C@@]43C2)cc1	257356848	KQZNNHHBRGZDCQ-LITWZZMKSA-N	536.797	8.473	30	50	KKEA	
CC[C@@H](C)[C@H](NC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	822645992	NJGLYXNVJFEDQT-SQXPJUSVSA-N	818.320	5.319	30	50	KKEA	biogenic
CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@@H](C)[C@@H]1O	936069349	AFJYYKSVHJGXSN-BEKGWWDRSA-N	769.973	6.070	30	50	KKEA	
CCN(CC)[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1	1857799993	UIUNHKZTRXIQHQ-RUZDIDTESA-N	523.703	5.256	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	2776378	CYSLICZRWGFRAB-NSYGIPOTSA-N	574.899	6.522	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C	8817510	KHYUVAJXGNXLBB-HSZRJFAPSA-N	505.442	5.477	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731235	IZZDCNRMCIZSGN-AREMUKBSSA-N	504.558	5.577	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100559724	ZMEQXLUJCKPEBE-GTYOFVGBSA-N	602.525	6.614	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	100583180	SRYLEGMTEXHHEF-QTYTWSNFSA-N	558.900	6.814	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150462808	MVXUFUWGMRNRTA-GYBOJBDRSA-N	671.841	7.748	30	50	KKEA	
C[C@]12C=CC(=NOCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253534148	ZPXHVNPZTXFIOI-STMHQOSJSA-N	534.697	5.224	30	50	KKEA	biogenic
C=C1C(=O)O[C@@H]2C[C@H]3[C@]4(C)CC[C@H]([C@H](C)CC/C=C(\C)COC(C)=O)[C@@]4(C)CC[C@]34C[C@]4(CCC(=O)OC)[C@H]12	1772820064	FIRSFLGJMZPSJW-ZVSFRYLWSA-N	540.741	6.576	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	1857801110	TWJCNVOIEMSYGV-SWFUXGJKSA-N	572.878	8.431	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1	1111155	IFQPSCALQUNFFU-WKRVVKTRSA-N	583.641	5.929	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc(Br)c3)C2)[C@@H]1c1ccc(C)cc1	1257682	ISKHHOQNLQZLOT-PIKZIKFNSA-N	501.424	6.678	30	50	KKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1F	2190003	UOJVUTLJVRMMPS-UHFFFAOYSA-N	518.625	7.204	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191786	BHSHQFHLRUBLPQ-OYLFLEFRSA-N	523.577	5.053	30	50	KKEA	
COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191854	ZTSPAGWGZUEXNR-PSLXWICFSA-N	527.996	5.698	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C)cc4)c3C#N)c3ccccc3n2)c1	2789299	GUCLIKVOQXPSDQ-UHFFFAOYSA-N	531.681	8.550	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1cccc(Cl)c1	12413051	HEEVFTSCLNCCOL-UZINWLIJSA-N	506.023	6.112	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCCCC)c(OC)c2)cc1	16729966	YRHDKANVVZVZMN-UFHPHHKVSA-N	537.653	5.810	30	50	KKEA	
FC(F)(F)C(c1nc(N2CCCCC2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F	33353325	QEDMPDTYQUGUMK-UHFFFAOYSA-N	600.248	6.711	30	50	KKEA	biogenic
O=[N+]([O-])c1cccc(/C=N/c2cccc(Nc3nc(N4CCOCC4)nc(N(c4ccccc4)c4ccccc4)n3)c2)c1O	68572909	JMFVXSIUYGDCHO-STKMKYKTSA-N	588.628	6.286	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1	97971028	YXUGHIYQJISXMF-NDEPHWFRSA-N	567.513	6.801	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100556446	AIEMBPNUZVCPNN-OOOSNSGVSA-N	581.665	6.124	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1	143470250	ANWWJORIPQKJFW-DLFZDVPBSA-N	592.778	5.031	30	50	KKEA	
O=C(OCC(F)(F)[C@]1(F)C(F)(F)OC(F)(F)C1(F)F)c1ccc(C(=O)OCC(F)(F)[C@]2(F)C(F)(F)OC(F)(F)C2(F)F)cc1	150406143	NLVYXUMQSZIVAV-ZIAGYGMSSA-N	686.242	6.390	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1	150435595	PMSLSEYZZZLOFU-PUPPBXBUSA-N	741.891	8.911	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1ccc(OC)c(OC)c1	217693001	OUNDFELVMRRYNS-CJYOKPGZSA-N	549.620	5.615	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	253389786	FPXSAVMIPWIPHN-ZRDZJBIISA-N	617.496	5.799	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533910	UOROQCUKQLETSA-NIQYCJQGSA-N	577.722	5.072	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCOc1ccc(Cl)cc1NN=Cc1ccc([N+](=O)[O-])cc1	254593094	JXYVPJVHMNRAIG-UHFFFAOYSA-N	516.126	9.554	30	50	KKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3ccccc3)N3CCN(Cc4ccccc4)CC3)s2)cc1	2050024979	LLWNEEXBKKPEIB-WWIWEHRJSA-N	532.688	7.512	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757486	QCCGSQLLNXUWSL-UUOWRZLLSA-N	514.847	6.416	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	2757710	WCRWOJLDINGUOC-NLFFAJNJSA-N	526.496	6.107	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC	2771778	SHNSKOAMUYIQTO-NFQMXDRXSA-N	507.652	5.362	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2925798	UWDIUZFHZKBKAN-ARPOTICCSA-N	569.701	7.413	30	50	KKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1COc1ccc(F)cc1	16946050	CWVZIDPAWPDPDX-SSEXGKCCSA-N	514.597	6.576	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1	17138634	SKZVPBWBBAYSBV-WRGVRERRSA-N	517.025	6.668	30	50	KKEA	
CCCCN(CCCC)C[C@@H](/C(C)=N/Nc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	25585183	KKXZCQBJKCMAFH-XCQJLOCNSA-N	539.720	7.637	30	50	KKEA	
O=C(N1CCCCC1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576207	NAAVGJAQOMZPSW-APPZFPTMSA-N	563.204	5.872	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100556671	RJMIAGVDWNDBHJ-UKJJDJLKSA-N	537.656	6.458	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(F)cc2)nc1C	100680349	HTBDVYSNJINQDJ-HSZRJFAPSA-N	550.608	5.895	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCC=C)c(OC)c2)nc1C	100680386	SXRQZGROTVDUCY-MHZLTWQESA-N	618.708	6.330	30	50	KKEA	
COc1ccc(CN2C(=O)/C(=C/c3cc(I)c(OCc4ccccc4Cl)c(I)c3)S/C2=N/c2ccccc2)cc1	150345882	XZTQCZVOIXRSMP-JONMBSNGSA-N	792.864	8.941	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253533725	QLSKKZPCPDCUDT-MNJQFNNXSA-N	573.734	5.820	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCC/C(=N\OCC)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	2049513525	FISCKKNDWJISAP-RIBLXSGCSA-N	507.756	7.614	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	647403	YTKRRPVCSQNFCK-LYZGTLIUSA-N	501.623	5.941	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	4046881	VZYHJVWPCSXMQG-GIGWZHCTSA-N	502.655	5.474	30	50	KKEA	
NCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	60272251	MNOIHTZEQBURKA-UHFFFAOYSA-N	553.256	7.087	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97977048	NUOVGQMIHMFYQI-QGZVFWFLSA-N	531.775	6.689	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	100726586	QWKSOANVVPEDQJ-QHCPKHFHSA-N	537.041	8.267	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cccc(C(=O)O)c2)N2CCCCC2)cc1	102313167	HCNSYFWLVFTCKJ-ZSWXBHCYSA-N	627.892	8.371	30	50	KKEA	
CCOc1ccc2nc(Sc3ccc(/C=N/c4ccc5nc(SCC(=O)Nc6ccc(F)cc6)sc5c4)cc3[N+](=O)[O-])sc2c1	150361358	KRAMIOZZZBGRRT-MHDJOFBISA-N	675.814	8.985	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	150401814	AZTCAAOHYBENOV-NDEPHWFRSA-N	625.703	7.553	30	50	KKEA	
COc1ccc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4ccc(OC)c(Br)c4)c3)ccc2O)cc1Br	150426891	AYKADYDEWZMECZ-CBLSGYJOSA-N	624.329	7.732	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1	150435804	CZRCHTXRGJGTMN-DFXXOVSGSA-N	642.686	5.613	30	50	KKEA	
COC(=O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1	252695200	WFZXXMUJJKQVLZ-IPLFIYFYSA-N	535.681	5.241	30	50	KKEA	biogenic
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	666946	OFLICNMJLQEELX-NSYGIPOTSA-N	574.899	6.378	30	50	KKEA	
COc1cccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3cc(Cl)ccc3N2C(=O)C(F)(F)F)c1	718258	OEDBYRNSMVLIRR-HFJWLAOPSA-N	526.942	6.812	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1	2775357	PDGUIJNDEXYMIW-RBISFHTESA-N	535.662	5.278	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1	2779796	DFGFXQXZMGIQRP-IDISGSTGSA-N	507.652	5.362	30	50	KKEA	
O=c1[nH]ncc(N/N=C(/C=C/Cc2ccc(/C(=N\Nc3cn[nH]c(=O)c3Cl)c3ccccc3)cc2)c2ccccc2)c1Cl	5315093	WROFEIPNERXYTL-MZKOJJMCSA-N	611.493	5.640	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	16729894	UCDSTHJBBOJQSA-RBJSKKJNSA-N	537.653	5.666	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Br)cc2)cc1C	24081226	QBFFQUUAXRCCBJ-XMMPIXPASA-N	529.475	5.466	30	50	KKEA	
C=C[C@@H](C)C[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](COCc1ccc(OC)cc1)C1SCCCS1	43763345	LXMPBKPAHRKEQW-CKBJTTGDSA-N	530.796	7.467	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1	59630728	MGAZXORTYMHLRE-MRXNPFEDSA-N	562.921	5.719	30	50	KKEA	
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC	59651645	UOBBAWATEUXIQF-UHFFFAOYSA-N	691.335	17.487	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(N2C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C2(F)F)C(F)(F)F)cc1	97950857	PVTVKXXCRWNXGY-SECBINFHSA-N	547.218	5.370	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@@H](C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC	100028580	RYOFERRMXDATKG-NVKMUCNASA-N	635.139	13.169	30	50	KKEA	in-vitro
CCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	100554307	ZIAPDLGHZNSKQI-GTYOFVGBSA-N	558.074	6.723	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	100561889	KFSXTXBQKBPDCH-RHJMBEETSA-N	538.084	6.841	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCCCC)c(OC)c2)nc1C	100680272	HPHDYTUGASZSDQ-NDEPHWFRSA-N	634.751	6.944	30	50	KKEA	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cc(C(F)(F)F)ccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1	150348682	WCESTEALZZAUMG-LNMUSBCZSA-N	619.181	7.382	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509436	OVYADSCBGFDTPC-AFJIDDCJSA-N	644.559	5.900	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(F)cc1	150662961	RUDYKJUPJSBFLF-BIYCFNCWSA-N	652.641	6.380	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	169682896	YHHURTGNBUXTMH-GZROVSQRSA-N	551.683	6.978	30	50	KKEA	
O=C([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	169795607	NNBQJBPSZUKMBM-HRFVKAFMSA-N	598.074	6.626	30	50	KKEA	
C=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@H]1C/C=C2\CC[C@@H]([C@@H](OCOC)C(=O)C1)C2(C)C	169834621	WMLHSPMGSAOJIP-HRQPIIMCSA-N	616.868	6.694	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	253499297	FAIXXHWUFODNRO-MYLBEOGESA-N	526.915	10.915	30	50	KKEA	biogenic
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@@]85O)[C@@H]4CC[C@]3(O)[C@]23O[C@@H]3[C@H]1O	257452492	JDUWHZOLEDOQSR-FGELSKARSA-N	634.213	5.662	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(Oc2ncccn2)c1	888089766	GGEAXUUBIYQION-YSBVSIELSA-N	595.004	5.021	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491106	SLEOSPFLNGKQLW-GNKRUJPLSA-N	592.908	11.469	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](NC(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)C3)C2)c1	1776004504	LGVDMVANTHGQAL-OSPAZUARSA-N	719.732	6.689	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2nc3ccc(F)cc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443282	CYTGGJPSMSSKNR-KPWWONDXSA-N	738.165	5.666	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	2063198	JEZHOUJSKOKRBI-MXBOTTGLSA-N	523.629	5.817	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	2923381	LPRMRXRCKUPTRY-KPURRNSFSA-N	533.621	5.334	30	50	KKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	5928523	DCEWQILGIJZSJN-CCLHPLFOSA-N	529.731	6.818	30	50	KKEA	
CCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCCCCCCCC)ccc1-2	95725719	ACKSRUVECBPFLU-UHFFFAOYSA-N	604.923	8.096	30	50	KKEA	biogenic
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100690736	VONVIVQCDRGQAX-YUDQIZAISA-N	579.715	5.677	30	50	KKEA	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([C@H](C3=C(O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)cc2)C(=O)C1	150339559	PFHKMSDXCFSBJS-ACHIHNKUSA-N	658.832	7.405	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457968	LCLFXFGTOJEZFG-QBCYBHDASA-N	643.787	6.968	30	50	KKEA	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150469610	ZOWUBCWHELYFQW-OFNYXUPYSA-N	652.625	8.210	30	50	KKEA	
C=C([C@H](CO)[C@@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831810	UUFNETIPIFQGMF-ZDTUTWTISA-N	653.656	7.037	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccc(F)cc1	239173688	OLPLOTJNYBQZAK-UUWRZZSWSA-N	622.718	6.103	30	50	KKEA	
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)N4CCOCC4)CC[C@]3(C)CC[C@]21C	245297269	SJUQBTKRFGXBGO-MZBPFBBFSA-N	539.801	6.187	30	50	KKEA	biogenic
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c(OC)c1OC	253413021	SUCAGSWQICSZQC-FQOPDIHJSA-N	568.534	5.728	30	50	KKEA	biogenic
C[C@]12C=CC(=NOCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253534145	ZPXHVNPZTXFIOI-QWZNFREJSA-N	534.697	5.224	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)OCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1772492728	UQHHSSJZGSONDE-AQXIIBJTSA-N	516.876	10.745	30	50	KKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccc3c(c2)OCCO3)c2nc3ccccc3nc12	1776006750	ZMYQQJQPIISOQK-UHFFFAOYSA-N	509.953	5.376	30	50	KKEA	
C=CCCC[C@@H](C(=O)NCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1)c1ccccc1	1875294630	LAJCUGHYDIQBBO-HHHXNRCGSA-N	580.150	5.707	30	50	KKEA	
COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(Br)c(OC)c1OC	1186959	WDUZTMCWTIJANI-HSZRJFAPSA-N	515.448	6.314	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)cc2Br)cc1	1214080	MQDPYUWEEIHMHF-YMGMXPECSA-N	535.438	6.454	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C	1480014	AIYJTABEGJEOSG-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(Cl)c2)c(C)c1	5357265	JYCUKPBWJZSVNC-JOCHJYFZSA-N	553.036	5.938	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC	8781240	OLFSKASIILWHJR-SANMLTNESA-N	506.440	7.319	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(CC)cc2)cc1C	9019244	YMJNLLRXTZBXHH-NDEPHWFRSA-N	520.670	5.037	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C	9353419	JUPFWXXUHWOJIJ-HHHXNRCGSA-N	516.594	5.365	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC	32793820	SLKDGVPOSSLUAI-DHUJRADRSA-N	691.972	10.496	30	50	KKEA	biogenic,in-vivo
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl	59771910	ONPQWFBCOGIOJJ-OAQYLSRUSA-N	576.948	6.128	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	97969409	OFLQSTAUQGPUAC-AREMUKBSSA-N	561.506	5.781	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	100472308	SWAGUYYZZPISGD-WVMBUTMQSA-N	501.501	5.382	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	100552356	AUQWYBAKCDNTOD-JRPXNJEYSA-N	590.072	6.047	30	50	KKEA	
CCCCCCCN1C(=S)/C(=c2\sc3nc([C@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)c2ccccc21	101331377	GBCUEXFPDZQMPY-SWKFUYSRSA-N	547.577	6.245	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150465545	LSQFNIMMUNAZDD-RIEKNRFYSA-N	706.286	8.401	30	50	KKEA	
COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)N(C)C[C@@H]2C)cc1	257360797	HYHFNIUSIBDVRR-MMZAUEERSA-N	619.891	6.496	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	1501017338	ONDPKGSAWAOCRS-BWSTYEBISA-N	744.108	7.138	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@@H](NC(=O)[C@@]3(CC=C)CCCN3C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)c1	1875295271	VZOGFGRRRCKCCL-BSKOTCCJSA-N	801.328	7.810	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)nc2scc(-c3ccccc3)c2c1=O	2679218	MRSHFVKSOBCDSY-UHFFFAOYSA-N	529.662	6.833	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	33354744	FENRLBLCEYSOKO-UHFFFAOYSA-N	554.018	8.214	30	50	KKEA	
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F	96273105	TVTXCJFHQKSQQM-LJQIRTBHSA-N	616.492	6.939	30	50	KKEA	investigational
CCCCCCCCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21	100051915	YKIJTCAGAOWHIP-UHFFFAOYSA-N	518.854	9.674	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261495337	BSNJSZUDOMPYIR-ZVECCUHJSA-N	835.066	8.057	30	50	KKEA	endogenous,in-man
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	1857799759	ZUHRHWFOQIWBFS-GUPKEBGXSA-N	607.179	8.064	30	50	KKEA	
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(-c3cccs3)cc(C(F)(F)F)c1C#N)CC2	663387	MXRKKVSXUYILQM-UHFFFAOYSA-N	519.570	5.395	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2758185	RVNURXVXVQTPBP-GKVSMKOHSA-N	500.422	6.317	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	59595930	MCWDVWIPHJOPBP-HSZRJFAPSA-N	527.415	5.169	30	50	KKEA	
CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC	67810184	YBSQGNFRWZKFMJ-FRJHFHMPSA-N	728.065	6.524	30	50	KKEA	biogenic,in-vitro
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150462865	ZVYZBUBZZSZXNM-DDLSXHCZSA-N	675.804	7.497	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150475832	LAOGLNRQSDBICE-XXAHXYPMSA-N	740.731	9.055	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CN(C)C)OC(=O)CCCCCCCCCCCCCCCCC	166973916	RVBUSVJSKGVQQS-LDLOPFEMSA-N	652.102	12.526	30	50	KKEA	
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1	170620712	RVQGPYWMGTXOPQ-WXFUMESZSA-N	504.011	5.512	30	50	KKEA	
CCc1ccccc1NC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	254761761	HJXLYWPYPALBPQ-CGQFVENDSA-N	814.929	5.633	30	50	KKEA	biogenic
Cc1ccc(N2C(=Nc3ccccc3)SCCCCS/C(=N/c3ccccc3)N(c3ccc(C)cc3)/C(N(C)c3ccccc3)=C\2N(C)c2ccccc2)cc1	261490494	DXRBOGSFGMOWPE-WOAKCFJYSA-N	773.088	12.651	30	50	KKEA	
Fc1ccccc1N1CCN(/C(=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)c2ccccc2)CC1	1857800459	DNKLQIMOSBIAFO-BBTNWVSFSA-N	553.106	8.170	30	50	KKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(OC(C)C)cc2)cc1	718127	RWAYGMISOWDGPF-CAQRMWTPSA-N	538.644	6.548	30	50	KKEA	
COc1cc(/C(O)=N/S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12	896717	YEEZWCHGZNKEEK-UHFFFAOYSA-N	575.687	6.271	30	50	KKEA	biogenic,fda
CCCCN(CCCC)[P+](Nc1n[nH]c(=O)[nH]c1=O)(N(CCCC)CCCC)N(CCCC)CCCC	5313599	FDFOZJZELFWJIL-UHFFFAOYSA-O	542.774	6.254	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1C	9993923	QMIOODYBGIHBCD-XMMPIXPASA-N	521.411	5.720	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2sccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	25783565	KIXFEUJQJSGEGS-NIYFSFCBSA-N	522.592	7.076	30	50	KKEA	
O=C(CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](c3ccc(CO)cc3)C[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)O2)cc1)NO	27551136	BHUZLJOUHMBZQY-YXQOSMAKSA-N	721.876	8.623	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C	97968991	OLWCYUNKNJKCCZ-YTTGMZPUSA-N	584.713	6.267	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCC	145872991	CFYLSUZUMMPFNC-PLHXSOCRSA-N	610.021	10.094	30	50	KKEA	
CC1=CC[C@H]([C@@H](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1	150343144	TXATWWMPVSGDTM-UWVGGRQHSA-N	656.314	10.039	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150460267	JIBTYEHTTBGWEJ-QBCYBHDASA-N	646.762	6.568	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150463334	JRXFWVPVMBRSDX-WKHTWXOLSA-N	641.496	5.221	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	150599254	NXVZHDGIVLJFKD-SANMLTNESA-N	628.663	6.822	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	248063160	QKQNOFCJKOGRRS-MLSLEFIRSA-N	600.513	5.847	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@H](C)C(C)C	252694467	LECFLFJCNVVCCI-CTVRSNGXSA-N	590.761	9.322	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253505545	KVBSNHACBJJCBD-OUVPTILESA-N	642.874	7.829	30	50	KKEA	biogenic
C=CCC[C@@H](C(=O)N[C@H](CNC(=O)c1nn(-c2ccccc2)cc1OCC=C)c1ccccc1F)c1ccccc1	1875295217	UFKQOQOWVAGCSY-GGXMVOPNSA-N	552.650	5.914	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2OC)cc1OC	1123291	BWUAZFHBAMPFTM-WKRVVKTRSA-N	538.644	6.021	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2758063	ZHXRQCPTRAZMCK-FUFSCUOVSA-N	542.473	6.597	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2926114	NHOYONUDLMVMLP-ZTOMLWHTSA-N	548.466	6.977	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2)cc1OC	20418783	CYUIACPDVJWPCO-YUDQIZAISA-N	508.618	6.013	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl	97970923	MGXGBAZCRWJPQB-NDEPHWFRSA-N	567.513	6.801	30	50	KKEA	
CCCCCCCCCCC(=O)Oc1c(Cc2ccccc2)cc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	100657977	VIMVTPFYFBUGKG-UHFFFAOYSA-N	629.979	9.290	30	50	KKEA	
CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	100669809	QNRIIRXYVLYNGM-LYZGTLIUSA-N	548.630	7.428	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)CO[C@H]2OCc2ccccc2)cc1	101137123	KHNVYKHXMVIBEJ-VBWFMVIDSA-N	574.695	5.813	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3/N=N/c3cccc4ccccc34)c2)C1=O	150658564	UDPQAORAMQWESB-QLGXMHPHSA-N	894.816	14.426	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164989771	POFXNOHVAKKASZ-FUTKDDECSA-N	676.116	6.870	30	50	KKEA	in-vitro
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	217698498	VEPZMNCWWJAIOU-GGJMMHKRSA-N	579.646	5.624	30	50	KKEA	
FC(F)(F)C(F)(F)OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242687954	VAXWUAHPDZRLAP-AJUVVLSISA-N	979.009	11.089	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254852902	BZWHQGDEECXEJI-AEUBRLOOSA-N	842.939	5.033	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@@H]([C@@H](C)CCCC(C)C)[C@]5(C)CC[C@H]43)C2)cc1	254868240	RNZDACWUXZHQMI-RJJSUQOQSA-N	540.854	9.110	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]5(C)CC[C@@H]43)C2)cc1	257348038	AVQBQWFDIBNPRK-BAGPULJLSA-N	552.865	9.132	30	50	KKEA	
C=CCOc1cn(-c2ccccc2)nc1C(=O)N[C@H]1CN(C(=O)[C@]2(CC=C)CN(C(=O)OC(C)(C)C)CCO2)CC[C@H]1c1ccc(OC)cc1	1776004930	SBRCGJIXWRXQTH-ZJSPHFAPSA-N	685.822	5.142	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2	1423019	AVMTWRQDADZTEJ-VWLOTQADSA-N	594.730	5.682	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc(F)c2)cc1	1460762	RTWSSBPXJZQQMD-DFXYEROKSA-N	542.607	5.852	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(CCC)cc4)c3C#N)c3ccccc3n2)c1	2108325	YSWHDLARYGJRQD-UHFFFAOYSA-N	559.735	9.194	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	2784280	MFDPSUATWPIBIO-DWXRJYCRSA-N	526.029	5.768	30	50	KKEA	
O=C1/C(=N\c2ccc(OC(F)(F)Cl)cc2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1	12377190	BQCIPPMEDXPCIZ-QLTSDVKISA-N	514.935	5.241	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1	16729525	XAUZKLVQMAKBSD-JOCHJYFZSA-N	520.607	5.508	30	50	KKEA	
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(F)cc1	17720075	QJWJZTNUTYDFGW-XBBWARJSSA-N	529.524	5.499	30	50	KKEA	
O=C(Nc1ccccc1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100719409	SEFXBBQMXLZSOF-UHFFFAOYSA-N	583.238	7.635	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150418399	JCTKKPYJMAPTQD-FPRSLYQBSA-N	647.750	6.717	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445788	JETAQCNSEVDWLS-QJGFIUGVSA-N	662.233	7.858	30	50	KKEA	
Brc1ccc2c(c1)c1cc(Br)ccc1n2CC(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)OC[C@@H]1CO1	150456519	NJMACWYRAGHGGG-JOCHJYFZSA-N	762.134	9.437	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150656902	XCHLKHZCISXQPT-YUMJNUQTSA-N	660.796	6.005	30	50	KKEA	
CCCCCc1ccc(-c2ccc(/C=C3\C[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@H]4[C@H]6[C@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C(C)(C)C3=O)cc2)cc1	150663673	CHRHRGYTBOPZBF-JDBGGRLISA-N	675.054	12.539	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)c(OC)c1OC	253411449	OPUXZGAJZYNSNJ-SSVUZXLWSA-N	540.524	5.184	30	50	KKEA	biogenic
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253503155	GUYZSCCGONIRKK-VDDIJJKXSA-N	578.750	5.523	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C)C[C@H]2CNC(=O)[C@@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1	1875295146	RTPPAAOVBKNNCJ-URNDWHGUSA-N	768.299	5.816	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1ccc(OCC)cc1	1432343	FRCBYUUYHAFMRP-IWHLBADBSA-N	533.621	5.996	30	50	KKEA	
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)c(-c3ccc(C#Cc4ccccc4)cc3)[nH]2)cc1	2030875	NXDPFZPZSSRICE-UHFFFAOYSA-N	541.610	8.119	30	50	KKEA	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCCCCCC3)cc1COc1ccc(Br)cc1	2731793	MJTJWYXHHGKLCR-UHFFFAOYSA-N	581.576	8.442	30	50	KKEA	
COc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(OC)c([N+](=O)[O-])c4)c(F)c3F)c(F)c2F)cc1[N+](=O)[O-]	150589919	CLIXCTZKEKPBRK-UHFFFAOYSA-N	632.372	7.885	30	50	KKEA	
CCCCCCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)OCCCCCCC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	169712069	WHXCASISRYQNHC-UHFFFAOYSA-N	776.720	7.042	30	50	KKEA	
Cc1ccc(NC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@H]5[C@]4(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]45C)[C@]3(C)C2)cc1	252346855	IOQDUGCPGORFQZ-VZLDXJLSSA-N	573.862	8.665	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@@H](O)[C@@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	253498951	BFHMKTVRGVIFNE-OIXMRAOYSA-N	701.986	6.572	30	50	KKEA	biogenic
COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@H]5C/C(=C\c6ccc(OC)cc6)C(=O)[C@@]5(C)CC[C@H]43)CC2=O)cc1	257348451	FQRTUJCNHYPFII-MZGCTBDSSA-N	524.701	7.572	30	50	KKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2cccc(OCc4ccccn4)c2)CC(=O)O3)C1=O	263585043	DLXAOWWJGRCOBY-GJVLPJBHSA-N	505.526	5.726	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)NCc2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596474	VXAMCTSMLZMWQB-YOKBQCTQSA-N	662.095	5.173	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	2060005211	BIMUIVYNCGZEDP-OTDONQKESA-N	775.253	15.200	30	50	KKEA	
Cc1cc(C)cc(Oc2ccc(CNC(=NCCc3ccc(F)cc3)NC[C@@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2C)c1	2325836724	TVJGMNMVLRGIKE-WXGMZPBLSA-N	632.821	7.582	30	50	KKEA	
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	708841	HOMBNCIAELSWOR-HAWMADMCSA-N	523.814	6.811	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063172	XBGKLUMHCOBGHG-HVIPQOSHSA-N	521.657	6.826	30	50	KKEA	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585003	QCURTRXBDZEYHN-BRJLIKDPSA-N	513.786	5.187	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2757307	OUQHGTNMXBTKOA-BVZFJXPGSA-N	500.035	6.137	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2757493	YRQUUYHOXSNCGC-CJAUYULYSA-N	500.422	5.935	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)cc1	2771797	WLAIWROOYCCGMP-SKCUWOTOSA-N	505.611	5.035	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(OC)cc4)c3C#N)c3ccccc3n2)c1	2789311	HQKKWHIBSRWMDP-UHFFFAOYSA-N	547.680	8.250	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	8440116	SEDHYIFVHXUKLC-SSOJOUAXSA-N	590.898	5.758	30	50	KKEA	biogenic,in-vitro
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccc(F)cc2)c1	18250727	LWWZDGPEXWLRMU-QYBDOPJKSA-N	510.487	6.297	30	50	KKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Br)cc1	53305888	SVEWAMCLPLPZOI-RUZDIDTESA-N	536.422	5.561	30	50	KKEA	
FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	95707736	JOQDDLBOAIKFQX-UHFFFAOYSA-N	553.850	5.583	30	50	KKEA	in-vitro
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	100076653	RDNRFMJRXXIZHQ-NLGDKJDOSA-N	553.655	5.947	30	50	KKEA	biogenic,in-vitro
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100575812	FGNCROYSVPVVHT-UZTOHYMASA-N	544.906	7.884	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2OCc2ccccc2)cc1OC	150436588	ZTUKLNHJEHCEDX-XZJHWRHTSA-N	645.752	7.267	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463360	ZZKHMJFNQCFEHC-NBXYUPGTSA-N	647.778	7.498	30	50	KKEA	
CCCCCCCCNC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	252549078	QSRQXCRHDWNLLQ-CJFMBICVSA-N	567.727	5.140	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O	252679309	KQGBJEZYOYEOPW-VBIKENBGSA-N	522.686	5.057	30	50	KKEA	biogenic
O=C1C[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253413314	ULSLKBBEHSPZGM-UAWDSHSBSA-N	530.576	6.300	30	50	KKEA	biogenic
COc1ccc(C(=O)Oc2c(C)c3c4c5c2C(=O)C(=C(Nc2ccc(C)cc2)C5=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O3)C4=O)cc1	254869196	BXWBVXSFPDIRKQ-LBOAHQAISA-N	935.036	6.901	30	50	KKEA	biogenic
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3c(F)cccc3Cl)C5=O)c(O)nc2c1	263585878	NNBKHXOLFJLVRV-XYIDMMFISA-N	517.896	5.799	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(-c5ccccn5)n4)cc3)C[C@H]1C)C2=O	888089818	KFFCUMFKMZGPDW-MHTXLSKPSA-N	557.994	5.123	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34	1501015294	VNCJKTGDSJGFSV-HUESYALOSA-N	808.050	12.276	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NCc3noc4c3CCCC4)CC2)ccc1[N+](=O)[O-]	1875320255	MUYVNBNJWOXNOH-UHFFFAOYSA-N	601.535	5.678	30	50	KKEA	
O=[N+]([O-])c1cccnc1N1CCN(C(=NCCc2ccc3c(c2)OCCO3)NCc2oc3ccc(Cl)cc3c2-c2ccccc2)CC1	2325830374	HGNVWFJKPBJPGZ-UHFFFAOYSA-N	653.139	6.338	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C	9373692	IJUWLSWJNUGJTR-HHHXNRCGSA-N	524.658	5.198	30	50	KKEA	
CCCCCCCCCCCCOc1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1	95682046	URFNGAMJEFOMIY-UHFFFAOYSA-N	618.643	9.188	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	96287847	GLHPGZLPYRNVAR-RBISFHTESA-N	510.546	5.405	30	50	KKEA	
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)Cn1c(=O)sc2ccccc21	100697818	XEABHGZMSOTORP-UHFFFAOYSA-N	517.888	9.919	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@H]43)C(=O)[C@@]12C	253414421	XLLCZKSDIVPBCY-XHQZAPCNSA-N	611.779	6.992	30	50	KKEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCCc4c3[nH]c3c(Cl)cccc43)C(=O)[C@@]12C	263584745	ABURYXLXMAEFFA-RCNHOCHMSA-N	547.007	5.371	30	50	KKEA	biogenic
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)cc1	263586749	XOKKDHGZTNUGBP-LPGPRXSPSA-N	536.492	5.489	30	50	KKEA	biogenic
CCCCCCCCCC[C@H](CCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(C[C@H](CCCCCCCC)CCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	575628225	IBVJZYTVOIAPRS-UWECFWCSSA-N	981.140	18.611	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1082053	UKPQXGLLCQUQJB-GDJIYFAZSA-N	566.492	6.314	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3scc(-c4cc(C)ccc4C)c3C#N)c3ccccc3n2)c1	2108328	YIFDWMGLCAIFNY-UHFFFAOYSA-N	503.627	7.770	30	50	KKEA	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21	2871153	WHDRNJFALDRNHA-UHFFFAOYSA-N	531.638	5.455	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1	53306113	SADYBWCGIPEMIQ-AREMUKBSSA-N	539.459	6.021	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(F)cc2)cc1	100679599	JXDUTKNCZVBARK-QFIPXVFZSA-N	538.597	5.729	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2coc3ccc(C)cc3c2=O)cc1OC	101156804	BQVYVLQDZBLVLO-WYOOIXGGSA-N	590.676	6.427	30	50	KKEA	
CCN(CCNS(C)(=O)=O)c1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3CC)C(=O)N2CCc2ccccc2)c(C)c1	150396609	DDJHITDWIPQQLP-XOUOCUIRSA-N	670.326	6.631	30	50	KKEA	
O=[N+]([O-])c1ccc(N/N=C2\c3ccc(cc3)CCCC3CCC(CC3)CC[C@H]2[C@]2(NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCCC3CCC(CCCc4ccc2cc4)CC3)c([N+](=O)[O-])c1	156380287	XLFJBRNZJOBDJA-BZTIHDJPSA-N	901.078	12.500	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261495334	BSNJSZUDOMPYIR-KCPXLUELSA-N	835.066	8.057	30	50	KKEA	endogenous,in-man
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1I	390834896	NSXGEXQJIJMKOZ-BEBXWCLFSA-N	532.462	6.186	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OC)c1OCCc1ccc(OC)cc1	888090145	FRLGGXQQXIFAEJ-MBSOXWKSSA-N	681.134	6.078	30	50	KKEA	
Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C	1848349746	UWNXGZKSIKQKAH-SSEXGKCCSA-N	594.664	5.306	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC	2060432174	RFWJYKONNDGWCW-RRHRGVEJSA-N	695.123	13.308	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc3c(cc2Cl)OCO3)cc1	708076	NKGFUFPEMNDYQE-XRHLQHRESA-N	524.013	5.638	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	861488	PCNVRXKFYOQXIS-URAOTHONSA-N	561.675	5.959	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	1220881	FSSTVTSRHRIJES-RUZDIDTESA-N	526.427	5.220	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2735279	TULAKEVYRQQOFM-IADCTJSHSA-N	524.573	5.579	30	50	KKEA	
NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=N/Nc1cc(C(=O)Nc2ccccc2)ccc1Cl	2753005	AJEGKXQMMKUWEL-UXHLAJHPSA-N	536.206	5.639	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757697	JKQYKKCDQYBEDF-RBTNQOKQSA-N	548.466	6.977	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	8413419	QXRBJAWBGQOLFF-QHCPKHFHSA-N	526.431	5.104	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	8860508	XKBJVQHMEXMFDZ-AREMUKBSSA-O	510.717	6.465	30	50	KKEA	endogenous,in-man
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731437	BICNSWQYZTYQEQ-MUUNZHRXSA-N	525.580	5.578	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2C)cc1OC	18113828	FZNJMVBEJCGEFK-SLGOVJDISA-N	522.645	6.321	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)O[C@@H](CC)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1	98050358	MDLPSGYFQMSSOO-HKBQPEDESA-N	507.674	8.541	30	50	KKEA	
C=Cc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	100033183	DBTAMHSPOTZDDY-UHFFFAOYSA-N	522.198	7.796	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1cc(Cl)c(C)c(Cl)c1O	100725396	QMSVXVFMDRULEE-UHFFFAOYSA-N	564.638	10.900	30	50	KKEA	
C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	150338838	MIJTXBNFQDJTPL-PXORYUGNSA-N	650.765	5.687	30	50	KKEA	biogenic
Cc1ccc(/C(=N/CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1	150348869	YDAYIFOOZZVAGE-CWAJCWQHSA-N	646.747	7.903	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	150385474	WCWSJFFITDLELK-BTZRARBUSA-N	628.644	6.433	30	50	KKEA	
CCOP1(OCC)(OC(C(=O)C(C)C)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)O1	150654250	QESBYSGFYPNHFC-UHFFFAOYSA-N	690.255	8.066	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(I)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	1772491119	JNDYGAVZZNFTTH-UHPGYEQVSA-N	861.723	6.191	30	50	KKEA	
COc1cc(-c2nc(SCC(=O)Nc3ccc(Br)cc3)c(C#N)c3c2CCCC3)cc(OC)c1OC	622721	ROTHUEHTGJVHMM-UHFFFAOYSA-N	568.493	6.018	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Br)OCO3)cc1	630888	NUVKTOXRCOATKA-RKOGDMNLSA-N	519.395	6.166	30	50	KKEA	
COc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(Cl)cc3)nc(C)c2C(=O)Nc2ccc(Cl)cc2)cc1	1879327	MMTGETPEZFBXLX-UHFFFAOYSA-N	562.478	7.471	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(O)c2)cc1	2776333	AYYIKCXBGDTBGI-DJUQAAIZSA-N	525.601	5.385	30	50	KKEA	
COc1ccccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1-c1ccccc1	2862266	MERNNTBPZPHZKJ-UHFFFAOYSA-N	531.663	5.398	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC	32838464	FVJZSBGHRPJMMA-IOLBBIBUSA-N	779.090	11.451	30	50	KKEA	endogenous,in-man
C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(N)(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	43205335	KQZVSTAVTJCKDG-DRSBITMPSA-N	601.869	5.801	30	50	KKEA	in-vivo
FC(F)(Br)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95697017	IKLGPUSJUIHNMO-UHFFFAOYSA-N	596.962	6.778	30	50	KKEA	in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1	97966914	HEEQRHZPHKVVPP-GDLZYMKVSA-N	544.623	5.014	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	97977054	DSYWHCLIYRWHTK-QGZVFWFLSA-N	578.775	6.531	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Br	100564372	FNBWEXNJYGFLEB-IQGLISFBSA-N	560.941	6.760	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100573297	HMSLXYWQUMROCC-PRAQEBQASA-N	603.027	5.961	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1	100575955	MFNKFIPQRKPHSU-YJNPBZNESA-N	563.694	7.122	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1	100845692	MEFGUTSPIFOZKZ-OCEWKHMESA-N	563.100	5.600	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150343500	MTWYSKGJIDFSRC-SOEJSTAXSA-N	831.361	16.761	30	50	KKEA	endogenous,in-man
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C	150424785	CTAWVJVNFGXURT-VEZPTTSMSA-N	742.703	8.358	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150465557	LSQFNIMMUNAZDD-JNYBUSFRSA-N	706.286	8.401	30	50	KKEA	
C=C([C@H](COCc1ccc(OC)cc1)[C@@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831789	MGHXMHWUZNRYSJ-UAAYSGPUSA-N	773.807	9.271	30	50	KKEA	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1772491785	OSBLCQUEJHTRHA-IZWLBOEVSA-N	549.708	5.111	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C	631093	DBZFYQVBOOYEKY-QFIPXVFZSA-N	520.607	5.427	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458962	QEMRRNBETSHQPM-GZGVDWRWSA-N	560.650	6.927	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(C(C)(C)C)s1	2573755	XJDVSCJKCPKTAH-JOCHJYFZSA-N	529.500	6.152	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1	2965874	ZNXZYHGPPFBJDB-DEOSSOPVSA-N	580.862	6.432	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	60124170	PBIYEBPNYDHBDF-PSXMRANNSA-N	611.029	11.110	30	50	KKEA	
CCCCCCCC(=O)N[C@@H](NC(=S)Nc1c(Br)cc(OC)cc1Br)C(Cl)(Cl)Cl	97950724	YZGXEOKPRXGQKO-INIZCTEOSA-N	612.643	6.680	30	50	KKEA	
COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO[P@@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344965	MIFWXTKVFNHIDG-XTGRLWCHSA-N	873.948	8.934	30	50	KKEA	
CCCCCCCCCCCCc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)O	150349888	QAEVQDVCNAQGLT-UHFFFAOYSA-N	642.796	6.745	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@@H](OC(C)=O)[C@H]([C@@]23CC[C@@H](C[C@H]2OC(C)=O)C3(C)C)S(=O)(=O)c2ccccc2)COC(C)(C)O1	164577887	ONJFTOBFUWLCRF-DIOMSKKASA-N	684.848	5.820	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/N=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253501996	SZJMBFDWIKYQBS-JKSKHSPWSA-N	576.910	8.591	30	50	KKEA	
O=C1[C@@H]2[C@@H]([C@@H]3C=C[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@@]31Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C12OCCO2	254822047	ARAXRMVEMCQVIF-OYZWMAONSA-N	585.909	5.246	30	50	KKEA	
CC[C@@H]1CCC[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358305	SRJQTHAZUNRMPR-WOVYXEKASA-N	731.968	5.487	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	1501016291	KPHJRMBLPRXMEM-PVMBLQAESA-N	917.061	8.398	30	50	KKEA	
CCN=C(NCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1)N1C[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1	2325836741	UELGKOUHBYNIJZ-KSFYIVLOSA-N	600.385	6.859	30	50	KKEA	
CCN=C(NCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1)N1C[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C1	2325836743	UELGKOUHBYNIJZ-ZHRRBRCNSA-N	600.385	6.859	30	50	KKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nc(O)c32)cc(OC)c1OC	1122445	VQVWLTQYAVNPGC-JOCHJYFZSA-N	551.640	5.840	30	50	KKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	1214056	LYSDSVPXIPAAPA-YVORESIASA-N	533.378	5.886	30	50	KKEA	
CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2	1461039	IYIWESNIDAWOCX-HEIROHQZSA-N	552.671	6.411	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1	2578225	DIGGHWGRRGGPGG-UHFFFAOYSA-N	558.516	8.525	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	59696280	NECKDIUOBMCBCN-ZCWUUALQSA-N	540.454	5.867	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1	100215728	BWHUETDPIXNPEG-DEOSSOPVSA-N	534.381	5.909	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(OC)cc2OC)cc1	100552722	GPOALINDVRBIKG-IPBJYNAHSA-N	539.628	5.817	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	118912447	SJDMTGSQPOFVLR-DCUMEUGWSA-N	597.025	12.641	30	50	KKEA	
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150340833	FRVXTIVSYJQTRB-UHFFFAOYSA-N	900.151	10.706	30	50	KKEA	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253502632	NPJVQQMSVNRXBF-RZNANERFSA-N	561.723	5.065	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C1=O)cn2C	263585459	IXSWSOCFASCZQB-AGYZGBHGSA-N	539.540	5.024	30	50	KKEA	biogenic
O=[N+]([O-])c1ccc(Cl)cc1/C=N/n1c(-c2cc(-c3ccc(F)cc3)no2)cs/c1=N\CCc1ccc(Cl)cc1Cl	1875320259	MXUKVCBCMXXBTE-AHIHHYBXSA-N	616.889	7.905	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1cc(Br)cs1	713966	DSXXJIVLQZHDIK-LJQANCHMSA-N	507.837	5.508	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	4067818	RKNJSWMVVBCSJN-IQGLISFBSA-N	556.453	5.105	30	50	KKEA	biogenic,in-vitro
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O	4212651	JMPFSEBWVLAJKM-QGZVFWFLSA-N	663.080	7.124	30	50	KKEA	in-man
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(C(=O)OC)cc1	53359635	IBKWWBSFNCQSPU-NRUKRWIHSA-N	540.635	7.093	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c3N2)cc1OC	59845044	MNYLKNJCPQYLIF-KVYZTJHFSA-N	545.587	5.871	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	100664925	ATXXQWIVFRLJFQ-DEOSSOPVSA-N	582.520	6.319	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	100677692	FEYBIMZYGRDZPL-DEOSSOPVSA-N	558.587	6.261	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	100679388	RECMOFRKXWMAEW-QFIPXVFZSA-N	589.497	6.897	30	50	KKEA	
c1ccc(C[P+](CCC[P+](Cc2ccccc2)(Cc2ccccc2)c2ccccc2)(Cc2ccccc2)c2ccccc2)cc1	100696701	CSVBZISTVFBXBK-UHFFFAOYSA-N	622.773	10.864	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S	100795168	QYYORIQHQKLUJY-IZHYLOQSSA-N	521.708	5.912	30	50	KKEA	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@]12C	118913498	KOUIOTCBGZWINU-SUARRHKPSA-N	546.489	6.985	30	50	KKEA	
Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)cc3)cc2)c(O)c1Br	150352608	PQQCWTROYIMBMA-UUCTZZFFSA-N	675.248	10.332	30	50	KKEA	
N#Cc1cc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1C#N	150410348	IMTKHVIXDLPQJL-UHFFFAOYSA-N	796.970	13.780	30	50	KKEA	
C/N=C1/C(c2ccc(Cl)c(Cl)c2)=C(O)c2ccccc2[C@H](O[C@H]2c3ccccc3C(O)=C(c3ccc(Cl)c(Cl)c3)/C(=N\C)N2C)N1C	150431102	YURDEIHQQKBOOP-SEZDUVGGSA-N	708.473	9.814	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccc(Cl)c(Cl)c1	245228684	CEZWFUSDFUFGIB-OJBKVSPUSA-N	753.509	10.948	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1/CCC[C@]2(C)C[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)C[C@H]12	248274638	RNSFJPLUMBHVCW-UARQKNSESA-N	590.761	9.322	30	50	KKEA	biogenic
CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)cc1	253471142	MKDCNHRRUQCYFB-UHFFFAOYSA-N	569.133	6.031	30	50	KKEA	
O=C1C2=CC=C[C@@H](N3CC4(CCN(c5ncc(C(F)(F)F)cc5Cl)CC4)COC3=O)N2C(=O)c2c(F)cccc21	263639939	PEFZEWTYTFLDAP-FQEVSTJZSA-N	576.934	5.050	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CN=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCCCC	1501017215	ZIQJHLAPBLHPFF-RRHRGVEJSA-N	831.130	12.525	30	50	KKEA	
Cc1cc2c(=NC(=O)c3ccc4c(n3)CN(C(=O)OCC3c5ccccc5-c5ccccc53)CC4)[nH][nH]c2cc1C#N	1875350932	FXYDPIPFSHJGGP-UHFFFAOYSA-N	554.610	5.119	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2Cl)cc1OC	679170	SFIRFJDFDLLAFA-VKGTZQKMSA-N	522.041	6.205	30	50	KKEA	
COc1cc(OC)c([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC	1430190	KVJVSGGXHGIXAQ-GOSISDBHSA-N	506.624	5.442	30	50	KKEA	
N#Cc1ccc([C@@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	18115372	VUORRXOQXFTQMI-URAOTHONSA-N	509.537	5.463	30	50	KKEA	
CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)cc2)cc1	97950573	PWMLULAXQMUEAV-UHFFFAOYSA-N	630.866	11.164	30	50	KKEA	
CCCCCCCCCCCCC#CC#CCCCCCCCCCOc1ccc2c(=O)n3c(c4cccc1c24)=Nc1ccccc1C3	101011691	ISRDVHQBAZPMSE-UHFFFAOYSA-N	642.928	11.004	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=S)N/C=C1\C(=O)Oc2ccccc2C1=O	102308170	NHRINBDSTWWGNA-BZZOAKBMSA-N	500.749	7.398	30	50	KKEA	
CCCCCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	150345519	GKVFGASRDPSFII-PRHOXBINSA-N	749.020	10.447	30	50	KKEA	
C[C@@]12C[C@@H](c3ccc(O)cc3O1)[C@]13O[C@@]1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1[C@H]3C2=O	197879554	MSVXRBNAPJJEDX-XNTAFSFTSA-N	592.556	5.634	30	50	KKEA	endogenous,in-man
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCCc5ccc6c(c5)CCO6)c3)CC(=O)O4)C2=O)cc1	218054354	BDQKSPYEJDHCGZ-ZHORMKCVSA-N	560.602	6.309	30	50	KKEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](Cc3nc4ccccc4[nH]3)c3ccc(Cl)cc3)C(=O)[C@@]12C	263585894	NQJDRHFYXFAQSM-BOKWSFGISA-N	598.055	5.672	30	50	KKEA	biogenic
N#Cc1ccc(N[C@@H]2c3ccccc3C(=O)N2CCN2C(=O)c3ccccc3[C@H]2Nc2ccc(C#N)cc2)cc1	334163417	RGXFUJGDJISXJQ-KYJUHHDHSA-N	524.584	5.263	30	50	KKEA	
C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CN=C(Nc3sc(-c4ccc(F)cc4)nc3-c3ccccc3)c3ccccc3)ccc2O1	2050025190	YNODHTWUQYWFEO-MHZLTWQESA-N	661.806	9.851	30	50	KKEA	
Cc1cc(C)cc(/N=C2\S[C@H](CC(=O)Nc3ccccc3C)C(=O)N2Cc2cc(-c3ccc(Cl)cc3)no2)c1	2325874690	XJEDMXBBGIXOSR-FKMACVBZSA-N	559.091	7.081	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	861355	OKKSRFULAWPCKJ-PBBNMVCDSA-N	550.051	6.121	30	50	KKEA	
Cc1cc(Oc2ccc(C#N)c(C#N)c2)c(C(C)C)cc1C1(c2cc(C(C)C)c(Oc3ccc(C#N)c(C#N)c3)cc2C)OC(=O)c2ccccc21	8387217	VFJDISDXLJEOTK-UHFFFAOYSA-N	682.780	10.084	30	50	KKEA	
CCc1cc(/C=N/N=C/c2cc(CC)sc2SCc2ccccc2)c(SCc2ccccc2)s1	15635850	ZUPCJJDRDOGUGD-YAGSLNJISA-N	520.814	8.972	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	43379760	KWVJHCQQUFDPLU-GIWFDRSSSA-N	663.105	12.223	30	50	KKEA	in-vitro
FC(F)(F)COc1nc(Nc2ccccc2Nc2nc(OCC(F)(F)F)nc(OCC(F)(F)F)n2)nc(OCC(F)(F)F)n1	95100393	RRLXUJVKXBDSIF-UHFFFAOYSA-N	658.360	5.308	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@H]3c3cccc(Cl)c3)ccc2O1	150484876	GKZPVEVDUNHMNT-FSISNWKMSA-N	644.989	7.740	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150486357	WGGTVAGDGFMINY-IZSGBISHSA-N	726.704	8.665	30	50	KKEA	
Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	245204320	TWIDIEKBSUBYLV-ZUMHFNDYSA-N	506.675	6.923	30	50	KKEA	
C=CCC[C@@H](C(=O)N1CC[C@](CF)(NC(=O)c2cc(S(=O)(=O)N(CC=C)c3cccc(C(F)(F)F)c3)ccc2Cl)C1)c1ccccc1	1875294073	LZZRDDGIMPDEAW-LHXZUMEBSA-N	692.175	7.161	30	50	KKEA	
CC(C)c1ccc(C[C@@H]2CCN(C(=NCc3nn(C)c(Cl)c3Br)N[C@@H](C)c3ccc(Br)cc3)C2)cc1	2325836455	NDSHVLOYCPSGIV-FPOVZHCZSA-N	635.876	7.493	30	50	KKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	2927750	WSRGFFYDWFNGQI-OOWIMERYSA-N	537.612	5.596	30	50	KKEA	
CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1	4261803	SQFXATUXPUCFFO-UHFFFAOYSA-N	661.966	7.036	30	50	KKEA	in-vitro
Cc1c(Cc2ccccc2)c(N2CCN(C3c4ccccc4-c4ccccc43)CC2)n2c(nc3ccccc32)c1C#N	5351292	KCYCVRUCVJFQLN-UHFFFAOYSA-N	545.690	7.150	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	19770181	TVIMWXDXVPZHKE-DCFHFQCYSA-N	524.013	5.587	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)[C@H]3c2ccc(C)cc2)cc1	53359688	BZWSAHKQUOCUFU-IANOAQMISA-N	583.515	8.525	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(F)cc2)cc1	100674869	LBRVAJWPIMGXTK-XMMPIXPASA-N	566.651	6.365	30	50	KKEA	
O=C(/C=C/c1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(/C=C/C(=O)c6ccccc6)cc4)C5=O)cc3C2=O)cc1)c1ccccc1	150347518	VRUYHRWCWQTJOF-RYQLWAFASA-N	720.737	8.872	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccc(Br)cc1	150361479	FDFPNMMRXRVJPG-UHFFFAOYSA-N	691.400	8.042	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150481334	ZUPKBPIDNWZANI-DFXXOVSGSA-N	664.205	7.450	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC	213360269	JCWYTXOTBSPZDA-SXAUZNKPSA-N	747.199	14.420	30	50	KKEA	
COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1C(=O)C=C3[C@@]4(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	214479595	GSNKQDWMPICBIX-HPSRHOOPSA-N	510.715	6.761	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1O[C@@]2(CCCCO2)CC[C@H]1C)CC[C@H](/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O[C@H](CC(C)=O)CC[C@@H]2O)O1)O3	253478847	NJOGICJCSWVJKS-RRGPUSLQSA-N	758.990	5.967	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)/C(C)=C(\C)C(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@@]6(C)[C@H]7CC[C@H]6CCCCCCCC)C5)CC[C@@]4(C)[C@H]3CC[C@@]12C	253505768	LMRLDJDATYPZAG-ALQKFKMQSA-N	881.424	16.806	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	708167	ZZISXLNUWTZCRV-WINIVTDRSA-N	584.507	6.123	30	50	KKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c(Br)cc1OCc1ccccc1Cl	1144225	XBHGIYGPMMOXEI-UHFFFAOYSA-N	542.857	6.391	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br	19228440	RJGBHRKNWDKVGI-DEOSSOPVSA-N	510.428	5.805	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	20080171	JIIKPYZBYRTLIR-SSEXGKCCSA-N	526.677	6.057	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	97966779	DSLQPSVZQXDPCA-PMERELPUSA-N	558.675	5.511	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1	101011716	JDPGPOMYIHZFRZ-UHFFFAOYSA-N	553.036	9.096	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@@H](Oc1cc(C(=O)OC)cc(C(=O)OC)c1)C(=O)Nc1ccccc1Cl	150389913	CCPHGIDTXAYLIM-RRHRGVEJSA-N	750.373	10.823	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2OCc2ccccc2)cc1OC	150436579	ZTUKLNHJEHCEDX-SXSCYYOBSA-N	645.752	7.267	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(Br)cc1	247822133	ILUSSOSGMGCMHT-MNOOPVFESA-N	773.521	9.859	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCC)CCCCCCCCCCCC(=O)O	299817286	RCTXOTTXFKSGGU-SMRGPCJZSA-N	564.936	11.892	30	50	KKEA	in-vitro
C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(F)cc3)n2)cc1	1857798569	OOVQEMXTDAEXJU-UHFFFAOYSA-N	501.505	5.865	30	50	KKEA	
COC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1	2188617	RRHOMAHIFNGXNE-OAQYLSRUSA-N	511.416	5.048	30	50	KKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c(C#N)c1C	2922233	QZPNMXZYAQFGNK-UHFFFAOYSA-N	547.478	6.640	30	50	KKEA	
COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1OCc1ccccc1Cl	3667449	SQYRNDVATOGBMQ-RLEBBJDLSA-N	527.045	7.736	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1COc1c(F)c(F)c(F)c(F)c1F	8450324	WTGIIJJQAMZKGT-KMRXNPHXSA-N	661.627	7.365	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1	59844543	IMODBXUNSJNCNZ-SSOJOUAXSA-N	556.453	5.485	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	100669865	PUANYEDJNPCCKY-JOCHJYFZSA-N	523.382	7.255	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	100726785	QKIKWSNOUGNHEA-HSZRJFAPSA-N	615.937	9.029	30	50	KKEA	
O=C1/C(=C2\Nc3c(Br)cc4ccccc4c3C2=O)Nc2c1cc(Br)c1ccccc21	102312501	QUAXLSRAIFPCNN-QURGRASLSA-N	520.180	6.646	30	50	KKEA	
C(#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C#Cc3ccc(Oc4ccccc4)cc3)cc2)cc1)c1ccc(Oc2ccccc2)cc1	150413591	JKZTUTZJHSYMNO-UHFFFAOYSA-N	666.780	11.348	30	50	KKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C(O)C(=O)C([C@@H](CC(=O)OC)c3ccc(OCCCCCCCC)cc3)=C(O)C2=O)cc1	217940429	GPHLLQKPQKUOBL-HEVIKAOCSA-N	720.900	8.935	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	409413876	LUWMKIRDWVRJIY-NODIJLJMSA-N	535.651	9.401	30	50	KKEA	
C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(C=O)c5c(c(OC)c4[C@H]3OC(C)=O)C(=O)O[C@H]5OC(C)=O)[C@H]1CCC2(C)C	2332918220	GLHDMDXWBXVQJE-AJJIJFRPSA-N	540.609	5.261	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(Cl)cc2Cl)cc1	2927268	RBYVTKLESZCTFU-CHJDUVSTSA-N	562.493	7.150	30	50	KKEA	
CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21	87515252	WXWLHDCCGVWTDZ-UHFFFAOYSA-O	754.904	5.538	30	50	KKEA	in-vitro
C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3CC[C@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	100013500	STZYTFJPGGDRJD-NHUWBDDWSA-N	517.776	5.251	30	50	KKEA	fda
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	100680383	APGGWDQYHBHVIS-VWLOTQADSA-N	622.696	5.782	30	50	KKEA	
Cc1ccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/Nc4ccc(C)c(C)c4)C(=O)C(O)=C5C(C)C)c(O)c32)cc1C	150473952	LHXHQVQUMQFBOY-NBDJWBGESA-N	724.898	10.537	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CCCCCCCC(=O)O	205690813	MHQWHZLXDBVXML-YTTGMZPUSA-N	538.898	11.336	30	50	KKEA	in-vitro
COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3ccc4c(c31)O/C(=C/c1cccnc1)C4=O)c(=O)n2CC(C)C	218027672	BPYJYHXKGILTJK-ALUCDORFSA-N	522.557	5.118	30	50	KKEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C	253597596	LDPSLHPYNJXLBU-UEMFAKDCSA-N	560.797	6.288	30	50	KKEA	
N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21	306122052	OYNJAUIAADXAOW-UHFFFAOYSA-N	788.914	13.818	30	50	KKEA	
C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c[nH]c3c(CC=C(C)C)cccc23)=C(O)C1=O	1489867	XMGNJVXBPZAETK-UHFFFAOYSA-N	506.602	7.012	30	50	KKEA	aggregator,biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCCC3	1896083	NXAGSIOHXVRSIR-UHFFFAOYSA-N	513.994	5.926	30	50	KKEA	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191805	LMGFFYYMPQXCSU-GYCJOSAFSA-N	507.578	5.434	30	50	KKEA	
CCOC(=O)N1CCC(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2C#N)CC1	12859978	CBAIFIWVDPKYMF-UHFFFAOYSA-N	571.419	5.231	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	19770358	LOZMCCCAIVYRCU-RNWIMVQKSA-N	531.649	5.600	30	50	KKEA	biogenic
C=C(C)C(=O)Oc1cccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cccc(OC(=O)C(=C)C)c4)c(F)c3F)c(F)c2F)c1	97983013	IHOORMSTPHSOQZ-UHFFFAOYSA-N	650.474	9.014	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	100670311	STPXDHXLWFLOPK-NRFANRHFSA-N	535.269	6.394	30	50	KKEA	
CCCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100677708	XHADWXOAZSAOOK-VWLOTQADSA-N	596.677	6.436	30	50	KKEA	
C=CCSc1ccc(Br)cc1C(=O)N1CCN(C(=O)c2cc(Br)ccc2SCC=C)CC1	100697363	MKGYZXSBWZJCCO-UHFFFAOYSA-N	596.410	6.366	30	50	KKEA	
CC(C)c1ccc(OCC(=O)Nc2nc3c(ncn3[C@H]3C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)OC[C@H](C)c4ccccc4[N+](=O)[O-])O3)c(=O)[nH]2)cc1	150353935	ZHHHLRWGITWEAU-KTCGBIBOSA-N	850.867	7.074	30	50	KKEA	
Cc1nn(Cc2ccccc2)c2c1[C@H](c1cc(I)cc(I)c1O)C1=C(CCCC1=O)O2	150388753	HLHKTZJIJCLUFG-NRFANRHFSA-N	638.243	5.686	30	50	KKEA	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@@H]1c1cccnc1	150485885	XCTDZLDNGKNUOA-AREMUKBSSA-N	633.780	7.593	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509464	XHSQOFXPJDAERL-UGDMGKLASA-N	648.550	6.676	30	50	KKEA	
CCCCCCCCON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O	216190059	CSJQKNNPFKFWLO-MVPRIQTCSA-N	566.136	5.739	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1	245228885	IEWBOEQRYQJVCO-SKYMCVQSSA-N	658.578	7.742	30	50	KKEA	
CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](CO)O1	253487743	PFEQIEUTCKQPGL-SQMZAIOVSA-N	616.836	5.266	30	50	KKEA	biogenic
C[C@]12C=CC(=NOCC(=O)NCCc3c[nH]c4ccccc34)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	253533819	RVZSSVZDUJZMCW-DCLXMYBLSA-N	515.698	5.689	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCC	253609138	BLGKYYVFGMKTEZ-UWUNTTSCSA-N	702.071	7.611	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(C)=O)NC(=O)CCCCCCC	1501017190	YXZXRVINGGAXIX-LHKBAYDFSA-N	523.799	7.362	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1	1168231	VTPVYIFYCAVANL-MMTVBGGISA-N	501.424	6.760	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	25783301	GTVJUSNDNWSBBX-UZTOHYMASA-N	503.524	6.101	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1	53306115	SADYBWCGIPEMIQ-SANMLTNESA-N	539.459	6.021	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)n2)cc1	100527632	CYKQRJSFDZAZDM-LQKURTRISA-N	526.513	5.443	30	50	KKEA	
Clc1ccccc1COc1c(Br)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1Br	150342755	PMAFUEBTOAZBQJ-OKCVXOCRSA-N	665.818	5.902	30	50	KKEA	
Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/Nc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/Nc3ccccc3)c2c1O	150365020	INLMUTPITFNQFJ-GPROKNLHSA-N	698.820	9.649	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1OC	150484827	LTOIQNNAAFFXAL-JPZYQRIQSA-N	648.550	6.328	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3cccc4ccccc34)c2)C1=O	158702828	UDPQAORAMQWESB-VEAFOWCPSA-N	894.816	14.426	30	50	KKEA	
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@H](n4cnc5c(O)nc(NC(=O)C(C)C)nc54)O[C@@H]3CO)O2)c(=O)nc1O	253496350	LZKPMFUJTWJVFX-MSQCNOBHSA-N	995.660	6.363	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)[C@@H]3CC[C@]12C	257349766	QZEIDYFAHGMHPU-PNAUNCLWSA-N	510.679	7.998	30	50	KKEA	
CCCCCCCn1c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)cc2)c2ccccc21	334157032	MKPBUMFZQHHHRT-UHFFFAOYSA-O	579.544	7.226	30	50	KKEA	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(CNC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(OC)cc3)ccc2Cl)CCCC1	1875294238	OFHHEZIFOAOZLX-LJAQVGFWSA-N	689.275	5.748	30	50	KKEA	
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(F)cc1	1175424	QJWJZTNUTYDFGW-SONOPUAISA-N	529.524	5.499	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4048089	FDIIONJIMGJBCA-QABMSTFYSA-N	516.682	6.102	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9983209	ZVHIJYWMACXCML-AFMDSPMNSA-N	518.679	6.918	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc3c(cc2Br)OCO3)cc1	59844553	KFHKMMHGGFDJBK-QLXKLKPCSA-N	554.437	5.500	30	50	KKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95719227	RUDINRUXCKIXAJ-UHFFFAOYSA-N	714.106	8.257	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C	100677208	OVVOIUDJPYTSCC-IBGZPJMESA-N	549.407	6.165	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSCC(=O)O)c2ccccc2c1O	100725403	LYBKSADJDRQGLT-UHFFFAOYSA-N	573.840	8.733	30	50	KKEA	
N#Cc1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)sc2c1CCCC2	143275383	ZUISLRHBEHGXKF-XPWALMASSA-N	534.981	5.111	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150426663	YOZWDEBXMQWRAT-DFXXOVSGSA-N	651.722	6.168	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150463331	JRXFWVPVMBRSDX-YFFBQLFZSA-N	641.496	5.221	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1	218066010	BYSCBPAAVWUCCU-UAWDSHSBSA-N	608.643	6.400	30	50	KKEA	biogenic
O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3)N2C=C1)c1ccccc1	230187939	UGAKWIOOXYVLFF-ZJSPYRCASA-N	542.513	5.083	30	50	KKEA	
C=CCNC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)sc2c1CCCC2	1857798663	USPAUAIFTQYRLZ-SXOMAYOGSA-N	594.781	7.235	30	50	KKEA	
Ic1ccc(/N=C/c2ccc(/C=N/c3ccc(I)cc3)cc2)cc1	5410205	BKFHFOFWZMIUCR-RNIAWFEPSA-N	536.154	6.397	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccccc3)CC2=O)N1	8440431	CZJPLLGGDUWVIZ-CCLHPLFOSA-N	517.551	6.409	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)c(C)c2OC)CC1	15003796	JFTAAARHTSCRPZ-UHFFFAOYSA-N	513.107	6.115	30	50	KKEA	
O=C(Nc1ccc(F)c(Cl)c1)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100606	GWNLBHRIBKZTPP-SCZZXKLOSA-N	623.618	7.290	30	50	KKEA	
CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21	95564895	DDINXHAORAAYAD-UHFFFAOYSA-N	660.727	8.675	30	50	KKEA	world
CCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCCC	100503696	DAYFLFDXFQCPCQ-PSXMRANNSA-O	650.987	10.630	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC(C)C	100554272	KOOMBKMFZBOPKG-LYZGTLIUSA-N	540.125	6.785	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559841	GVQKZXPLGSCPKI-JRPXNJEYSA-N	608.518	7.082	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	100691261	MJSZSJQPURWNNM-IBVKSMDESA-N	556.522	6.116	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCCCCC)cc2)SC1=S	101129000	LXJLRYTVRDWGTI-BYNJWEBRSA-N	561.817	8.670	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1)NCCOc1ccccc1	150363906	SHUODLNWRTZWKO-DPNNOFEESA-N	657.824	8.003	30	50	KKEA	
CCCCCc1ccc(-c2ccc(/C=C3\C[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@H]6[C@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C(C)(C)C3=O)cc2)cc1	245309351	CHRHRGYTBOPZBF-DSIDEPPKSA-N	675.054	12.539	30	50	KKEA	
CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	253533868	RVGUHRFMQGWNAX-HVJGMIABSA-N	526.890	10.978	30	50	KKEA	
C[C@H](OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@@H]1CC3	254296008	WDFQMBJDBZUZNP-RKUOQZKPSA-N	540.700	7.360	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4Cl)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254483782	MYYDPDJZNFLXAP-JOBWCOKESA-N	937.867	6.874	30	50	KKEA	biogenic
C=C[C@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1CC=C2CC[C@@H]([C@@H](OCc3ccc(OC)cc3)C(=O)[C@H]1C)C2(C)C	1501071676	KCVFDVJMDYGMBE-GVPGMVIQSA-N	789.022	10.129	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NC[C@H](CC(=O)O)c1ccccc1	1772492384	CATZXTDLBUPYIP-WERRTPTASA-N	549.708	5.585	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F	2757310	OUQHGTNMXBTKOA-IQGLISFBSA-N	500.035	6.137	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5356027	OXMDWCBWIAYTSU-QFIPXVFZSA-N	518.591	5.284	30	50	KKEA	
C=CCn1c(Sc2c(-c3ccccc3Cl)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1cccnc1	8861246	YHPWUBLZXVIZSM-UHFFFAOYSA-N	506.418	6.493	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1	9598273	FFSXREKSPBGFPX-KEEVHDRGSA-N	528.605	5.614	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100690731	VONVIVQCDRGQAX-JHOBJCJYSA-N	579.715	5.677	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	169722867	YBDSNIWBIQSKHK-YTTGMZPUSA-N	578.794	7.966	30	50	KKEA	
FC(F)(F)C(F)(F)[C@]1(F)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)[C@@](F)(C(F)(F)F)C1(F)F	242592261	OPBDICCMIAULLE-FFEAPLRNSA-N	500.070	6.353	30	50	KKEA	in-vitro
CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	252622762	OBZHEBDUNPOCJG-ALIDQNEWSA-N	570.767	6.828	30	50	KKEA	in-vitro
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc(OC)c(OC)c3OC)C5=O)c(O)nc2c1	253623708	IIEZQXFIKAONHK-OGBFJMLUSA-N	555.539	5.032	30	50	KKEA	
O=C1C(c2ccc3c(c2)OCCO3)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc2c(c1)OCCO2	685937672	NIGGNXJXBUKDHP-UHFFFAOYSA-N	500.550	6.334	30	50	KKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3ccccc3)N3CCN(c4ccc(F)cc4)CC3)s2)cc1	2050025014	NSBPFXQRXJALIL-BBTNWVSFSA-N	536.651	7.656	30	50	KKEA	
COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)c(OC)c4)c(C)c3)cc2C)cc1OC	2832082	SUMVEDVCRZDDAW-ZXHXELASSA-N	508.618	7.506	30	50	KKEA	
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)/N=C(\O)c2sccc2C)cc1	26718411	MMDNKTXNUZFVKD-UHFFFAOYSA-N	654.736	7.174	30	50	KKEA	in-vitro
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1	33353773	BLGRVSHUXLXVHX-CGKQSPDFSA-N	572.658	6.040	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C2=C(CC(C)(C)CC2=O)N1	97950546	WXHFJOARSDJHPP-NDEPHWFRSA-N	535.562	7.313	30	50	KKEA	
CCCCCCCCCCC/C(=N\N=C(/CCCCCCCCCCC)c1ccc(OC)cc1)c1ccc(OC)cc1	100166567	UVAPCEFVPHTWPI-HVMBLDELSA-N	576.910	11.739	30	50	KKEA	
O=C(N1CCN(C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)CC1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	150391132	GPRBBZUZAZTBCN-YUMQZZPRSA-N	710.206	5.727	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150418203	IECSAWRQOZEICZ-WKUSSTJHSA-N	664.205	7.231	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150445725	QXFMDUZJAZNDKG-DZTJFIFISA-N	631.751	7.098	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150445735	QXFMDUZJAZNDKG-LOOKCOSASA-N	631.751	7.098	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150464435	UIGXRKOXTLMZAE-GBIFRDBCSA-N	712.677	8.274	30	50	KKEA	
CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)c1ccc(C2=C(c3ccccc3)OCCS2)cc1	164223133	QCYPTOQJMGZHIO-UHFFFAOYSA-N	662.125	14.484	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	239121061	JFINWHAGRNLNSQ-FZBPCLLLSA-N	554.481	6.170	30	50	KKEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	257347573	LKBMNSVERNPXCG-DFXVSJJGSA-N	558.781	6.496	30	50	KKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888088656	KKPBQVCZGOEBOA-NWVNFIISSA-N	629.146	7.178	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C	635402	RHXYNOXOVLTHGL-JOCHJYFZSA-N	520.607	5.427	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1	667050	UOTNZHGSFWZXOM-XJTARGMPSA-N	505.611	5.416	30	50	KKEA	
COc1cccc([C@@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1	718046	MJPCQJZPUVXXEX-WENCNXQZSA-N	514.553	5.600	30	50	KKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	1201519	ZJBFZCYYKORPJB-MXBOTTGLSA-N	521.613	5.759	30	50	KKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	1305417	LXGHNPOMJXIZJG-ONOMSOESSA-N	505.530	6.402	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(OC)c(O)c2)cc1	1461033	ITQPCVJUGURINT-BGOLNKOXSA-N	570.642	5.427	30	50	KKEA	
CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2544040	IASVUNMUHYXPTB-MZJWZYIUSA-N	518.422	5.940	30	50	KKEA	
CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	12412647	OTUSJCWFMCWBIQ-SDNWHVSQSA-N	504.580	7.245	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	97969534	YSHFYHIGSOXAGZ-SSEXGKCCSA-N	588.701	5.520	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC)c(Br)c2)[C@@H]1c1ccc(Br)cc1	150430638	LJSMEECSWXFREB-QPPCPWFDSA-N	622.313	6.154	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1I	150434928	DZJRCDBNFADCSM-VPHSIRQSSA-N	788.445	6.110	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(C(C)C)cc2)=C(O)C1=O)c1ccc(C(C)C)cc1	217946990	HMWHXBUCCWOTRB-PSWAGMNNSA-N	548.632	5.703	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12	229844893	OZCQRHAJPIKACS-XDKVJHQISA-N	526.755	7.188	30	50	KKEA	biogenic
CCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	253502691	OWFITFPJEGOCHV-ZQUBSWRBSA-N	570.943	11.979	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)(c2ccccc2)CCO1	253504997	HHFOUNVSLCIOMO-YRQGQQJCSA-N	661.880	6.175	30	50	KKEA	biogenic
COc1ccc2c(c1)[C@H](CCNC(=O)C[C@@H](C1=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N2	824751051	NBOQESPYXLVXRR-QSDUQCIYSA-N	721.159	5.231	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017226	GRFIVKNMBYJVFU-CLDROCCWSA-N	794.146	7.604	30	50	KKEA	
C=CCOCC1(C(=O)N2CC3(CCC3)C[C@@H]2CNC(=O)C2(CC=C)CCCC2)CCN(C(=O)OC(C)(C)C)CC1	1875293737	AQFALPGBOCNROU-RUZDIDTESA-N	557.776	5.230	30	50	KKEA	
O=C1N/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cccc(Cl)c1Cl	1750902	KRMQVOHTSBTKJG-UELNVLBCSA-N	512.340	6.436	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nsc1SCC(=O)Nc1ccc(Cl)c(Cl)c1	1808148	IBINVVVEKGSUCW-UHFFFAOYSA-N	578.355	7.090	30	50	KKEA	
O=C(C[n+]1c(COc2ccc(Cl)cc2Cl)nn2c1CCCCC2)c1ccc(Br)cc1	2597803	RUZVLASUKJCZMA-UHFFFAOYSA-N	510.239	5.428	30	50	KKEA	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OC	2861900	QPUFNQIVLOZVFK-AREMUKBSSA-N	517.965	5.774	30	50	KKEA	
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	6920411	SWZDQOUHBYYPJD-UHFFFAOYSA-N	522.003	13.051	30	50	KKEA	endogenous,in-man
COc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	19760626	JWOQJTNGEITARA-QABMSTFYSA-N	523.629	5.851	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	59736056	JUFFINRUMGEZRW-RUZDIDTESA-N	570.480	5.780	30	50	KKEA	
O=C(c1cccc(C#Cc2cccc(-c3ccccc3)c2)c1)c1cccc(C#Cc2cccc(-c3ccccc3)c2)c1	97976896	RPERPZVDQOEBKW-UHFFFAOYSA-N	534.658	9.051	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1	98045379	BFQWJVIEEVHIMC-HXUWFJFHSA-N	531.175	6.134	30	50	KKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1c(F)c(F)c(F)c(F)c1F	100384565	AMWHONKHHCZDPM-RVDKCFQWSA-N	533.298	7.105	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(Br)c1	100673848	MUZUFURXRCREBI-DCEDVJGZSA-N	568.464	5.172	30	50	KKEA	
O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3c(c1)S(=O)(=O)c1cc(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)ccc1-3)OCO2	106718727	GURXBBZDUMTCEJ-UYKANAEJSA-N	600.521	5.275	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2cccc(Cl)c2)cc1OC	150540059	AAQRJOQTRQJORD-MHZLTWQESA-N	630.147	7.437	30	50	KKEA	
C=C(CC(C)(C)c1ccc(OCCCCCCCCCCCCCCCC)cc1)c1ccc(OCCCCCCCCCCCCCCCC)cc1	150622366	OHKWHTUSLQVIKR-UHFFFAOYSA-N	717.220	16.788	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2cccc3ccccc23)[C@@H](C(=O)c2cccc3ccccc23)[C@@H]1c1ccc(C)cc1	245228837	GRTPIHHHRMATFQ-HGXKFURISA-N	657.810	9.341	30	50	KKEA	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253533710	QEJFEIOBCOMMKR-PHGKJRHBSA-N	609.720	5.041	30	50	KKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)C3=C([C@H](OC(C)=O)C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3=O	257349902	SHMHAVWJPUBAJI-AZJLIEAESA-N	512.731	6.846	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1CC=C2CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]1C)C2(C)C	1501069198	DIJQJENGKFFXTF-UMZASYOUSA-N	712.924	8.524	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)n2)cc1	6156952	IUDIZWOAUDJQNU-FJEPWZHXSA-N	550.406	6.842	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	8413504	OQCCAFUIDVCOFV-HXUWFJFHSA-N	517.221	5.213	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1	8415992	WVVSWHRKCNRXOK-BUUDZMLXSA-N	524.013	5.063	30	50	KKEA	
O=C(Nc1ccc(F)c(Cl)c1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100605	GWNLBHRIBKZTPP-WPRPVWTQSA-N	623.618	7.290	30	50	KKEA	
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)Oc3ccc(Cl)cc3)ccc1-2	97976963	DDJOMOGIRGBINJ-UHFFFAOYSA-N	651.549	7.374	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	100681095	GGUHJXNZORSMFN-XMMPIXPASA-N	562.688	6.497	30	50	KKEA	
Clc1c(Cl)c(Cl)c(C#Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl	101019906	YPXDNHJWDKFUNW-UHFFFAOYSA-N	522.684	9.620	30	50	KKEA	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(I)cc4)C3=O)n2)cc1	150341248	MVZSSVVORODSHL-FAJYDZGRSA-N	624.420	5.551	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(OC)c(OC)c1	150401349	HAMWMRUKAKBIBD-VKGTZQKMSA-N	646.600	6.141	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@@H]2O[C@H]([C@@H]1C)[C@H](OCOC)[C@H]1CC[C@@]2(O)C1(C)C	150663728	BVKVDKBGGYSZOP-GMUKKKBLSA-N	730.939	7.527	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1	169818403	JJKVROGRARZKRS-UHFFFAOYSA-N	673.158	14.425	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)C(=O)[C@@]12C	253404986	IBBWXKCKNQRBHV-NBALRPHNSA-N	562.622	5.472	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCC)CCCCCCCC(=O)O	575419534	DPFVDUJFYPYAOO-PMERELPUSA-N	510.844	10.555	30	50	KKEA	in-vitro
C=C([C@H](CO)C[C@@H](O)C[C@H](C)CC/C=C(/C)COCc1ccc(OC)cc1)[Sn](C)(C)C	1501069170	MKDXMRIYNUWHSM-LXYTXKHJSA-N	539.345	5.758	30	50	KKEA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492584	SXYJPNIYEIALIO-DYHZBFEYSA-N	506.662	5.184	30	50	KKEA	
CN(C)c1cccc2c1C(=O)C=CC21[C@@H](c2ccccc2)c2ccc(N(C)C)c3c(N(C)C)ccc(c23)[C@@H]1c1ccccc1	1867751	WIJROHVCZXZVRL-YDAXCOIMSA-N	577.772	8.006	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2924217	AOTWQGYATWFGEY-IADCTJSHSA-N	558.472	6.433	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770461	LNVGPQZWGATCEC-PWUYWRBVSA-N	508.574	5.742	30	50	KKEA	
Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	100424502	HNEIKMUHLLYTLP-UHFFFAOYSA-N	572.280	7.884	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	100677320	PZSDRSUZAMPJOF-QHCPKHFHSA-N	548.636	6.322	30	50	KKEA	
CCCCCCCCCCCCCCCCCc1nnc(SC(=O)Nc2ccc(Cl)c(Cl)c2)o1	100853502	UOFBJKRGZHAQMH-UHFFFAOYSA-N	528.590	10.115	30	50	KKEA	
CCCCCCCCCCSC1=C(SCCCCCCCCCC)SC(=C2SC(SCCCCCCCCCC)=C(SCCCCCCCCCC)S2)S1	150479488	LCPCHZIEZNQAQD-UHFFFAOYSA-N	893.714	20.822	30	50	KKEA	
CC1=CC(C)(C)N(C)c2ccc([C@@H]3C4=C(C[C@@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226073910	RGFKHWGSRVKPLN-JIYROHSKSA-N	514.673	7.392	30	50	KKEA	
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2	254291478	CDHUCXPFLWLMDT-IOYKOYJXSA-N	550.760	5.997	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	728523	RATGILKHGUOGSA-DCFHFQCYSA-N	502.567	5.538	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(OC)cc2OC)cc1	861291	FVKCASZTZHJZDS-QNLPTKCRSA-N	553.655	5.860	30	50	KKEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1	1155624	CJWSDXHMYPVQSV-PIKZIKFNSA-N	515.606	5.329	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cc(C)ccc2C)cc1	1461013	RANKIPPDYTVKSB-UDNBHOFDSA-N	552.671	6.330	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	9680311	ZCFRLLZAVWCIRM-XHCCPWGMSA-N	522.041	6.292	30	50	KKEA	
CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	96095148	OWQPALVMZWREMV-PUYNVXOJSA-N	636.103	12.294	30	50	KKEA	in-vitro
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	100556769	ZBZIWEHLDQVTOK-HVIPQOSHSA-N	553.655	5.825	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Br)c1	100732460	MUZUFURXRCREBI-BUUDZMLXSA-N	568.464	5.172	30	50	KKEA	
Cc1ccc(N2C(=O)/C(=C\c3cc(I)cc(I)c3OCc3ccccc3C#N)SC2=S)cc1C	150386532	IDDKJNLFSLFYQT-FOKLQQMPSA-N	708.384	7.369	30	50	KKEA	
CC(C)(C)P(c1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)C(C)(C)C	170163065	KGYHXLYRDXKNBO-UHFFFAOYSA-N	639.196	6.587	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	197912452	ZCXQDNWIQSAJIR-GREPGOCTSA-N	759.119	9.001	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2cccc3ccccc23)[C@@H](C(=O)c2cccc3ccccc23)[C@@H]1c1cccc(Br)c1	248320445	SIGNMOLMUMXFTJ-QZGDURIRSA-N	787.548	10.249	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	252694468	LECFLFJCNVVCCI-FLMFRKEXSA-N	590.761	9.322	30	50	KKEA	biogenic
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCCC/N=C/[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501946	SGEXZXVMJBVAKD-HVBXAWETSA-N	875.157	5.724	30	50	KKEA	
COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)N(C)C[C@@H]2C)cc1	253533334	HYHFNIUSIBDVRR-LKXIFOSMSA-N	619.891	6.496	30	50	KKEA	biogenic
COc1ccc(CNC(=O)[C@@H](c2ccc(OC)cc2C)N(Cc2cccc(N(C)C)c2)C(=O)CC2(C#N)CC2)cc1	2325839573	XSQUDVNHACDUIR-WJOKGBTCSA-N	554.691	5.158	30	50	KKEA	
COc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1Br	637024	LEGYXYGTSAZXAT-UHFFFAOYSA-N	567.318	6.202	30	50	KKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)c(C#N)c1C	20562984	CKRMSVTYKRONKK-UHFFFAOYSA-N	517.054	6.840	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950925	WNOLVXCIXADVNL-JOCHJYFZSA-N	591.904	9.184	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533360	IOHDWTBLCTZIIO-OPBZTOAKSA-N	561.723	5.366	30	50	KKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)C3=C([C@H](OC(C)=O)C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3=O	257349904	SHMHAVWJPUBAJI-RPLXHHKBSA-N	512.731	6.846	30	50	KKEA	
CCN(CC)CCn1c2ccccc2n2c(C(=O)/C=C\c3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc12	334163352	PYMDGGZHDWBCPI-WQRHYEAKSA-N	515.032	6.986	30	50	KKEA	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)o2)cc1	1857799939	PCZDQXPYWPIFCR-SANMLTNESA-N	535.714	5.400	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1	1461075	GHMDXZNDOATLDF-IIMAJNMQSA-N	540.616	5.418	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1F	16805201	JRIKTHDLLGDTMB-HHHXNRCGSA-N	510.521	5.800	30	50	KKEA	
CCCCCC/C(CC(=O)CCC(=O)NCCc1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16953511	LVEYLPKWEKMZMC-SGWCAAJKSA-N	511.579	5.340	30	50	KKEA	
CCCc1cc(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N	20065578	BBNARRIJHYYRHM-HKBQPEDESA-N	520.080	6.877	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC	40164684	JEJLGIQLPYYGEE-XIFFEERXSA-N	568.924	10.396	30	50	KKEA	endogenous,in-man
O=C(c1ccccc1)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	68572920	GQMIRRJJGOXHCJ-UHFFFAOYSA-N	608.339	6.590	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCC	96095495	WAYLDHLWVYQNSQ-QJYCDPGTSA-N	666.129	11.655	30	50	KKEA	in-vitro
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100562391	SJHXCFXLHWTTSX-BTYSJIOQSA-N	576.918	7.250	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672288	ZHHVXQIUWAJXQW-PMERELPUSA-N	542.676	6.496	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150486757	OFJQFMSNVJIRTN-LOTNQUKISA-N	716.668	8.666	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@H](COC(=O)NCCCCCCCCCCCCCCCCCC)O1	150608317	PSOOPLNQRHCFFQ-ZRKBJOGQSA-N	723.181	13.509	30	50	KKEA	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4ccc(Cl)cc4C(=O)c4ccccc4)C3=O)n2)cc1	150624060	IYVZYMJOUVYKGX-ZONNCAFXSA-N	637.077	6.830	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CSc1nnc(SCC(=O)CCCCCCCCCCCCCCCCCCCCCC)s1	150639545	YKZXXOJXYCHACX-UHFFFAOYSA-N	867.514	17.869	30	50	KKEA	
N#Cc1c(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)sc2c1CCCC2	229968594	ZEKGEUXQBBSNIS-YTFSRNRJSA-N	534.981	5.111	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1	230033362	FXKPTJJSKILMRH-AGILITTLSA-N	611.642	5.689	30	50	KKEA	
C[C@@H]1CC(C)(C)N(C)c2ccc([C@@H]3C4=C(C[C@H](c5ccc(F)cc5)CC4=O)Nc4nc5ccccc5n43)cc21	231434496	WDLBUGQLPJCGDD-MNSNBHKMSA-N	520.652	7.313	30	50	KKEA	
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)N4CCOCC4)CC[C@]3(C)CC[C@]21C	245297267	SJUQBTKRFGXBGO-BJFAGWAESA-N	539.801	6.187	30	50	KKEA	biogenic
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1	253412477	RCKVHVSVSXHFLH-BELHPSACSA-N	518.565	6.374	30	50	KKEA	biogenic
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	253501697	BFHMKTVRGVIFNE-OPOQFASCSA-N	701.986	6.572	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc(OC(C)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253506791	XLIXQISESPQBNE-MDPQFKLKSA-N	604.872	8.787	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4nc(-c5ccccn5)n[nH]4)c3)C[C@@H]1C)C2=O	888090360	VBYSTEQOPVRSKO-WNNBVUDTSA-N	557.994	5.123	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2cccc3[nH]ccc23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442715	GTLHGIQIXZLILJ-ADWAARGASA-N	705.160	6.090	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	708075	NKGFUFPEMNDYQE-CLYVBNDRSA-N	524.013	5.638	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	2774607	QUCWCBKAUKTGGF-WVXBCFDCSA-N	528.048	6.496	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	4111888	USTWDZSWAPFALD-QABMSTFYSA-N	528.048	6.632	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	4112746	CKZDZDODDIJRTB-WXTAPIANSA-N	576.542	6.756	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	8433292	PICJHQSPVVXSLA-PMERELPUSA-N	556.659	5.487	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	19880959	CBBQCOKUNOFLPT-GKVSMKOHSA-N	512.002	5.376	30	50	KKEA	
C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1	20468198	NPIQDWHLXBXTDD-UHFFFAOYSA-N	520.680	6.485	30	50	KKEA	
CCCCCCCCN1/C(=C/C=C/c2sc3ccccc3[n+]2CCCCCCCC)Sc2ccccc21	60272685	FNJPVYXWQWLBGG-UHFFFAOYSA-N	533.871	10.377	30	50	KKEA	
C=CCO[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1OC(=O)c1ccc(C)cc1	72099451	GGJWZZOGPJLAJS-YZGOXYICSA-N	532.589	5.018	30	50	KKEA	
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cnc3c(NC(=O)COc4ccc(C(C)(C)C)cc4)ncnc32)O[C@@H]1COC(=O)OC[C@@H](C)c1ccccc1[N+](=O)[O-]	150353945	VVRGITZKIKTVDE-IPCYFIHSSA-N	848.895	7.955	30	50	KKEA	
O=S(=O)(Nc1ccccc1I)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)Nc3ccccc3I)ccc1-2	150452922	FHGWOTGEWDJLAH-UHFFFAOYSA-N	832.483	7.342	30	50	KKEA	
Brc1ccc2c(c1)c1cc(Br)ccc1n2CC(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)OC[C@H]1CO1	150456520	NJMACWYRAGHGGG-QFIPXVFZSA-N	762.134	9.437	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@@H]1N2C(=O)c1ccccc1Cl	239338883	LJKFYGXKWRCRGW-BNZLNIKKSA-O	509.457	5.903	30	50	KKEA	
CCOc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(OCC)cc4)C[C@@]3(C#N)[C@H]2c2ccccc2OC)cc1	245257367	YUMZPBIIVHWJLM-RDKKHIPBSA-N	606.752	5.593	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C[C@@]3(C)C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@]3(C)O)CCO1	253534110	ZKLSMMQOZBNCNB-FORQZISESA-N	556.744	5.014	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCC	1501016286	IYCYEZLMOLRFAN-QDCHUWSPSA-N	643.947	5.827	30	50	KKEA	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)Cc2ccccc21	1875295138	RQTAKFYPBAKITE-CONSDPRKSA-N	711.256	6.533	30	50	KKEA	
N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Br)cc1	2026131	JKKBAWGDUYCLEY-UHFFFAOYSA-N	518.411	6.920	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	16729936	CSGVPFXMNVKXPH-LMSSTIIKSA-N	527.617	6.415	30	50	KKEA	
C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	100356154	YHWBJFDMALHJIG-BNEICHJSSA-N	524.440	5.780	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC(=O)CCCCCCC/C=C/CCCCCCCC	150344691	ZBNRGEMZNWHCGA-WECPCUOASA-N	957.516	17.225	30	50	KKEA	
CCCCOc1ccc(C(=O)Oc2c(C)c3c4c5c2C(=O)C(=C(N2CCCCC2)C5=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O3)C4=O)cc1	254630191	QVSLFTXMKPGAHH-VWEGTZQMSA-N	955.111	7.136	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1	257347442	IAEKFZXJTDNGTI-RYKGXMPJSA-N	542.870	9.190	30	50	KKEA	
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC	1857524490	DRAWQKGUORNASA-UHFFFAOYSA-N	621.000	11.509	30	50	KKEA	
C=CC[C@H](C)C(=O)N[C@@](C)(CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)ccc1Cl)C1CC1	1875294714	UQGFDLKOYTWUNL-VKGTZQKMSA-N	612.114	5.967	30	50	KKEA	
O=C(COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccc(Cl)cc1	1113034	CLEHFACPCQLHFK-UHFFFAOYSA-N	511.405	5.712	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(Br)c3)C2)[C@@H]1c1ccc(C)cc1	1257677	ISKHHOQNLQZLOT-KMRXNPHXSA-N	501.424	6.678	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc1	2543972	MXMNSCSQPVYJKD-DHRITJCHSA-N	518.820	5.651	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	8437540	PAZGBAOHGQRCBP-LLSCNKDYSA-N	749.020	10.447	30	50	KKEA	world
C/C=C/C(=O)O[C@@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	64858288	SRZBVCCSIMMDOV-HEVKTMELSA-O	550.738	6.812	30	50	KKEA	in-vitro
O=C(Cc1ccccc1)ON[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl	104264015	JHJSESOUCCBXPN-HHHXNRCGSA-N	540.874	6.982	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150471581	VETUPAJPKBPDAA-TXTDGAROSA-N	664.205	7.306	30	50	KKEA	
CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(CC)C2=O)cc1Cl	252616660	KCZNMSPPSVPATF-HTOVHVOOSA-N	500.064	5.978	30	50	KKEA	
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)N(C)CC3)OCO2	253500086	VUAKJXZHTKSPSZ-XXVHGBDYSA-N	533.709	5.772	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	263618900	WBOQXYUYHINMOC-MADYUIGPSA-N	709.241	15.762	30	50	KKEA	
C=C(C)COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(=O)OC)cc2)C4=O)ccc1OC	409415327	AXUAZOWRQXCACG-XGFHMTJNSA-N	526.541	5.494	30	50	KKEA	biogenic
N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1	1857800016	VYECHUOPDKMVJS-NDEPHWFRSA-N	547.486	7.738	30	50	KKEA	
C=CCN(CCC(=O)NCCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)c1)C(=O)OC(C)(C)C	1875294552	ISTBXTOBUGIRFD-UHFFFAOYSA-N	659.249	5.503	30	50	KKEA	
C[C@H](/N=c1/scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	1875320052	DWOGCJRWWIBEFO-QTZFQOLZSA-N	616.889	8.423	30	50	KKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1cccc(Br)c1	2544424	ZVAXMMQOOMNMAT-DHRITJCHSA-N	518.820	5.651	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2)cc1	2771865	AWDJKFZLZRQYAR-AYWVHJORSA-N	509.602	5.679	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1OC	9020086	HRWDYOIXFQVEIV-NDEPHWFRSA-N	531.605	5.206	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	9370855	HLJFWCUZZDAZEI-SANMLTNESA-N	502.567	5.060	30	50	KKEA	
C#CCNC1=C(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C	97943418	YNKZQYLIDKIPBB-GBYGALLISA-O	732.989	6.834	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(O)c(C(=O)O)c1	150387310	NMZWFBNRVZWWDH-DUDAOGGISA-N	734.916	10.246	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426820	YLOAVMLQKROHKK-WRONEBCDSA-N	644.559	5.813	30	50	KKEA	
C=C([C@@H](C(=O)OC)[C@@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831856	OVNJQSKDRVEPDR-WNUZKLRWSA-N	681.666	7.218	30	50	KKEA	
C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)C[C@H](C(C)(C)C)C2)C(=O)NC1(C#N)CCCCC1	229829496	YQKOIRKFCOKMIQ-FDJUWBCXSA-N	584.160	7.925	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(OC)c(OC)c2)cc1	861278	HLKOVGOJHIGJSU-LYZGTLIUSA-N	505.611	5.273	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1	1117448	QNFXMBWLOOPVRZ-AWEZNQCLSA-N	538.888	5.955	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1	1146208	BGAURYNIBLQUFG-OAQYLSRUSA-N	557.397	5.037	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2542084	AOXLUSUQLLXMKG-WHLCRQNOSA-N	514.528	5.694	30	50	KKEA	
CCCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3cc(Br)ccc3n2)cc1	2783254	MBKHFZDTFVDYHF-UHFFFAOYSA-N	544.518	8.071	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	2855911	WJDLNKCFDNTZDL-DEOSSOPVSA-N	548.738	5.442	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@H](c3ccccc3)C[C@H]4C(F)(F)F)c2C#N)C1	17130912	XLYNOCUQHCNVHY-PUECVXPYSA-N	519.980	6.507	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	97977055	DSYWHCLIYRWHTK-KRWDZBQOSA-N	578.775	6.531	30	50	KKEA	
O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)N(C1CCCCC1)C1CCCCC1)C(F)(F)F	150391283	SQMUKKMIHYZRSE-NDEPHWFRSA-N	682.684	9.083	30	50	KKEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	169777443	VFAUDWWINUHAET-IJLGGOBLSA-N	547.007	5.799	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccc(F)cc1	239173687	OLPLOTJNYBQZAK-UMSFTDKQSA-N	622.718	6.103	30	50	KKEA	
N#CC1(C#N)[C@H]2C[C@@H]3[C@H]4[C@H]3[C@H]([C@@H]3[C@H]2[C@H]3[C@H]2C3=C[C@H]5[C@@H](C[C@H]3[C@@H]42)[C@H]2C=C[C@H]5[C@@H]3[C@@H]2[C@@H]2[C@@H]3[C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@@H]2[C@@H]6[C@H]([C@@H]43)C(C#N)(C#N)C5(C#N)C#N)C1(C#N)C#N	254401884	YXVPVDRCQPWBHH-LPQOXIOHSA-N	700.850	5.615	30	50	KKEA	
COc1ccc(C(=O)C[N@+]2(C)CCc3c(c(OC)c(OC)c4c3ccc3cc(OC)c(OC)cc34)C2)cc1	824646395	RYOCRYOBIMEABV-JGCGQSQUSA-N	516.614	5.422	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCCc2ccco2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443366	KSRKYAWFGCYXSF-ZYVKKDMKSA-N	684.138	5.634	30	50	KKEA	
C#CCC/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1Cc1ccc(-c2ccsc2)nc1	1875322028	FZZVXHYYGBJWMH-FPCFPJRVSA-N	543.501	5.969	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	861392	FKTHINREAMZRNK-NFQMXDRXSA-N	502.567	5.451	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191792	MFUYVXOITCROGR-ZLOXQWCVSA-N	527.996	5.698	30	50	KKEA	
N#C[C@@H](c1cccc2ccccc12)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1	2549052	HDORPSOLFSLMLB-IHLOFXLRSA-N	504.427	8.419	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(C#N)c1-c1ccc(C(C)C)cc1	2794833	AOMLKRGBNWLMLQ-UHFFFAOYSA-N	531.637	7.915	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	8415147	WTXJDVFNORIDNB-HSZRJFAPSA-N	502.964	6.910	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCC	8444062	OAMRIZUYZGDHNX-WOPWWUTRSA-N	538.688	7.575	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	16805241	ULTQXMVLTFUQKX-FQEVSTJZSA-N	518.422	6.115	30	50	KKEA	
OCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95676722	MQUNHCVXSGLKTJ-UHFFFAOYSA-N	538.263	6.502	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95681639	NOCLWIPRQIWFMR-RNWVKMHRSA-N	784.100	9.164	30	50	KKEA	
CCCCCCCCc1ccc2c3c(c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc2c1)OP(=O)(O)Oc1c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc2cc(CCCCCCCC)ccc2c1-3	150370471	NQIIXPJAZNVETG-UHFFFAOYSA-N	977.408	21.412	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Cl)c1	150384235	YKPLFDHMTBDKTJ-FPNNDXFKSA-N	669.096	6.895	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1	245228784	FNECHBRPZNHWQK-SKYMCVQSSA-N	589.688	6.435	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(Cc3ccccc3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254839896	OOKSNNJCBKFTNL-PNPOXYGFSA-N	869.021	5.913	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017401	VQADGGHNXABKOV-XRRAVSSASA-N	714.082	7.777	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	4067569	RSJRVPDBZHQCFT-MMTVBGGISA-N	580.519	6.791	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	4067575	SMBAHXCBDFRXKJ-MWTRTKDXSA-N	512.400	5.088	30	50	KKEA	biogenic,in-vitro
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	4068294	ZUBNLMZFJLOBGU-CCLHPLFOSA-N	542.097	6.102	30	50	KKEA	biogenic,in-vitro
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)cc2)c1C	6229141	JDQMEBXDMUJERA-UHFFFAOYSA-N	593.634	5.837	30	50	KKEA	
CCCCCCCC[C@H](CCCCCCCCC(=O)O)[C@H](CCCCCCCC)CCCCCCCCC(=O)O	101016098	CDPWAVDXAFFUOR-KKLWWLSJSA-N	566.952	12.131	30	50	KKEA	
O=C(Nc1ccncc1)[C@@](F)(OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F	150559021	ZSBLEIVBVFPYSM-SSDOTTSWSA-N	654.176	6.391	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)[C@@]3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]3(F)[C@@]2(F)C1(F)F	169304627	QKENRHXGDUPTEM-ORZLYADOSA-N	624.106	7.213	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2C)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1C	248289391	JFLNVJYZFUGLFX-SKYMCVQSSA-N	626.580	8.341	30	50	KKEA	
CCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)CCCCC)C[C@@]21C	253506998	ZSKDUHROILWCQC-KPIVNKAZSA-N	588.757	6.158	30	50	KKEA	
COc1ccc([C@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)N(C)C)cc1OC	1857800034	XAZNSUKPPGAEGH-VWLOTQADSA-N	533.028	6.178	30	50	KKEA	
Cc1cc(C(C)(C)C)cc(C)c1CCN=C(NCc1ccc(F)cc1)NC[C@@H](c1c(F)cccc1F)N1C[C@H](C)O[C@H](C)C1	2325830152	AQTVMYXOQVEBSD-REYAJUCUSA-N	608.793	7.147	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063158	VZHCJJZCHCABDJ-NIYFSFCBSA-N	510.461	7.231	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(Cl)cc3)n2)cc1	2275198	RUPVLBUBHSYEQR-UHFFFAOYSA-N	501.007	6.933	30	50	KKEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1	3979911	XYUSAYVYKYAJDR-WJOKGBTCSA-N	549.623	6.591	30	50	KKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	4068145	FCMKVHRIELHLRQ-DLLPINGYSA-N	523.629	6.069	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(-c3ccc(Br)cc3)o2)C2=C(CCCC2=O)N1	4391406	XXMAWGCNAXTKSW-RUZDIDTESA-N	583.280	6.473	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16731232	IZZDCNRMCIZSGN-SANMLTNESA-N	504.558	5.577	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16731736	MQKGIMDVVMMBAX-VWLOTQADSA-N	509.530	5.393	30	50	KKEA	
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681841	UCHSAVGOZUCXHC-UHFFFAOYSA-N	546.114	7.452	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N(CC)CC)c(NC(=O)c2ccc3ccccc3c2O)c1	98050372	NAGPEELNXLWGNH-UHFFFAOYSA-N	665.985	10.184	30	50	KKEA	
Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c4ccccc34)c3ccc(S(=O)(=O)O)cc13)C2=O	195804350	AZEPQBUJVNXHJS-ZSBHUVGESA-N	941.960	8.192	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	220111343	PUYDSKMRIFHVOU-UHFFFAOYSA-N	824.151	7.757	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1	229911594	OCTNFYJLKUMLSR-FODJJAHYSA-N	535.662	5.388	30	50	KKEA	
CCCCCCCCNC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	252549080	QSRQXCRHDWNLLQ-NLFFAJNJSA-N	567.727	5.140	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253500183	YKZBFGQDLNMSMA-JAKQWELHSA-N	585.745	5.068	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1772491759	KVPMCLKPCBKTGV-BDTAMCFRSA-N	514.835	10.418	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2105858	VAKGZOPRLWUQQB-SANMLTNESA-N	588.926	6.857	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	2775406	VORFRMQJWVHXOW-QABMSTFYSA-N	509.602	5.548	30	50	KKEA	
CN(/N=C\c1cc([N+](=O)[O-])ccc1O)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1	23115509	GOGPAEWCFFDLOG-YSMPRRRNSA-N	504.344	5.657	30	50	KKEA	
CCOc1c(I)cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1OC	59641065	YROWBCIGBOOTSF-JFLMPSFJSA-N	591.429	5.203	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	97966753	CVJKRKDNGPPZTI-NDEPHWFRSA-N	581.496	5.791	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557277	LIBSZQHKIMAKRV-IADCTJSHSA-N	543.019	6.396	30	50	KKEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(F)cc2)cc1	100678566	SYHYBUCIWYHLQC-NDEPHWFRSA-N	599.486	6.012	30	50	KKEA	
C=C1[C@@H](C/C=C(\C)CCC2OCCO2)CC[C@H](C)[C@@]1(C)CC[C@@H](C(=O)OC(C)(C)C)P(=O)(OCC)OCC	102319189	GXVATSAVAREUFY-VQIKUYQISA-N	556.721	7.841	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150462757	MBJLCGGBLNTLAV-JNYBUSFRSA-N	706.286	8.401	30	50	KKEA	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150469614	ZOWUBCWHELYFQW-LLAWDOGUSA-N	652.625	8.210	30	50	KKEA	
CCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21	162498204	ROGODJHHEBREAB-UHFFFAOYSA-O	780.942	6.094	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1	245228736	DPRXSYGUKXKSER-IRPXJGOYSA-N	598.526	7.724	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1	253406878	JJSVMLBUBJEKGD-XMMPIXPASA-N	547.047	7.999	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(Nc2cc(C)cc(C)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254342164	HISQASQZZSRXDY-VWEGTZQMSA-N	933.064	7.509	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1	257356438	IAEKFZXJTDNGTI-HMLKDCJISA-N	542.870	9.190	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCCc4c3[nH]c3ccc(Cl)cc43)C(=O)[C@@]12C	263586569	VVZPTPXQBLANKB-CKNJPZKVSA-N	547.007	5.371	30	50	KKEA	biogenic
O=C(CS[C@@H](c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(C#Cc2cccc(C(=O)O)c2)c1	1875352418	GPMTWYVDOYAPLO-LJAQVGFWSA-N	512.030	6.899	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	801141	GUIXYBMKGOWEGK-UGDMGKLASA-N	582.609	5.480	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl	2757319	OFYPQFNDZUJEBK-BXKMTCNYSA-N	500.422	6.317	30	50	KKEA	
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O	8217487	UUGXJSBPSRROMU-WJNLUYJISA-N	795.246	16.127	30	50	KKEA	endogenous,in-man
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100575909	KADXRKNJWRAPRV-GOXGLGGOSA-N	572.101	7.242	30	50	KKEA	
C=C1[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21	150342237	OXHGMTPGAFKZHK-RADJIOMBSA-N	820.006	10.737	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	150662935	RFHOVXJLKWHJPN-NQHRYMMQSA-N	628.644	6.433	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1	217699892	UDGUYCSKTMTGQH-QHCPKHFHSA-N	558.627	7.060	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	256104976	FQZQXPXKJFOAGE-WORYBDJNSA-N	867.152	9.285	30	50	KKEA	endogenous,in-man
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261496804	KRTOMQDUKGRFDJ-CYXLJKSCSA-N	887.142	9.169	30	50	KKEA	endogenous,in-man
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2csc(C)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443426	QZVPEWJSOGTFGZ-OCPJJFPSSA-N	687.167	5.373	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Br)c2)nc1C	631194	OZHSRUUCOUHZSO-IBGZPJMESA-N	541.423	5.482	30	50	KKEA	
COc1cccc([C@@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1	718043	MJPCQJZPUVXXEX-PRAQEBQASA-N	514.553	5.600	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(F)cc2)cc1	718141	SWQHCHPDOJCYLR-APYJYERMSA-N	540.635	6.889	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C	9069511	QGSXKBBLJNKNDD-NRFANRHFSA-N	506.580	5.037	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	9086150	BPFKNOXVJLGZAP-SANMLTNESA-N	502.567	5.060	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2)cc1OC	9598332	CYUIACPDVJWPCO-WVXBCFDCSA-N	508.618	6.013	30	50	KKEA	
CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1cc(Br)ccc1O	12410973	OKVDCLFERLLXMO-OPEKNORGSA-N	515.433	5.154	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100575829	GQVXBPXINIRPHX-NSYGIPOTSA-N	530.448	6.411	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(Cl)cc2)cc1	100680696	XOTKHTWPLMAYDV-OAQYLSRUSA-N	541.025	5.853	30	50	KKEA	
CCN1/C(=C/C=C2\CC/C(=C\C=C3/Oc4ccc(-c5ccccc5)cc4N3CC)C2=O)Oc2ccc(-c3ccccc3)cc21	135924289	MZMYLDPFIJFLFF-SYGXNQFUSA-N	578.712	9.057	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	150567623	MEAZTWJVOWHKJM-YLSFXFQJSA-N	892.335	10.335	30	50	KKEA	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491784	OSBLCQUEJHTRHA-ILSAUXRUSA-N	549.708	5.111	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	666710	WDHNANILLFWOQP-ZOYWYXQUSA-N	553.655	6.208	30	50	KKEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1	1060994	PYEOWOXKKOTTBO-UHFFFAOYSA-N	506.074	5.044	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2063197	QYDFNLXLLUEMLC-IEWVHIKDSA-N	553.655	5.825	30	50	KKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1Br	2851685	MKJKFBDBIPJQIX-AWEZNQCLSA-N	573.542	5.094	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1C	5919230	BXTXINXLYAHZEE-QFIPXVFZSA-N	536.606	5.127	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1cccs1	8846354	KOSGRGSZYAPMSN-HEIROHQZSA-N	526.746	8.527	30	50	KKEA	
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccccc1	28535484	IEVJIMWHPIWBIS-UHFFFAOYSA-N	541.993	13.456	30	50	KKEA	
FC(F)(F)C(Oc1nc(Nc2ccc(Cl)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F	33353676	HEEUNURSFFAFCS-UHFFFAOYSA-N	538.676	6.013	30	50	KKEA	biogenic
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1cccc(Br)c1	100186988	AFJHWCKFHITISQ-UHFFFAOYSA-N	603.110	8.391	30	50	KKEA	
CCCCCCCCC(CCCCCCCC)C/N=c1\cc2oc3cc(N(CC)CC)ccc3nc-2c2ccccc12	100298303	ICVAQSQRYBGWQH-IGIMMJHKSA-N	569.878	10.950	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc(Br)c2)cc1	100680057	VFUSHGIYHUWLBV-HXUWFJFHSA-N	528.428	5.571	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1	100738132	PAEKVROYLRIXTH-UHFFFAOYSA-N	545.639	6.386	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	100871579	PQHXMTAOEMSKCC-QPLCGJKRSA-N	535.735	5.324	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S	100871862	PTSHIUPRDDOBDH-WMMMYUQOSA-N	591.843	8.679	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150472769	QQRZUGDTNAWCKG-DFXXOVSGSA-N	678.188	6.845	30	50	KKEA	
CCN(CC)c1ccc2c(-c3ccc(-c4c(C#N)c(=O)oc5cc(N(CC)CC)ccc45)cc3)c(C#N)c(=O)oc2c1	253470582	LENXRMLSNIISGP-UHFFFAOYSA-N	558.638	6.669	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)O[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)(c2ccccc2)CCO1	253506612	WAIWYFATGIMSTF-POOYYGJXSA-N	603.844	7.244	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[C@H](O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255220135	ISCGWWWBTBITFA-YADPSIRLSA-N	709.197	13.808	30	50	KKEA	biogenic
COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)N(C)C[C@H]2C)cc1	257360798	HYHFNIUSIBDVRR-NZKDGRIVSA-N	619.891	6.496	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	261518557	HLIJNIKSBCIDGO-XEZJVIHUSA-N	862.196	5.211	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)OCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	409414428	VLMAOZSPUIFNLW-BDTAMCFRSA-N	530.903	11.135	30	50	KKEA	
CCCCCCCCCC[C@@H](CCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(C[C@H](CCCCCCCC)CCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21	575628224	IBVJZYTVOIAPRS-TYXMYSGNSA-N	981.140	18.611	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	649738	LFZVAWWJVWKVOV-DEOSSOPVSA-N	525.483	6.560	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	2757447	TWVXWXWWTBLVCL-ONOMSOESSA-N	560.046	6.038	30	50	KKEA	
CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)c1	2789033	GQBHURNMQSUZIS-UHFFFAOYSA-N	526.687	6.485	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3c4ccccc4cc4ccccc34)cc2s1)NC1CCCCC1	3664754	OLLAMURAHOVAEJ-FDAWAROLSA-N	509.700	7.894	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OCc3ccccc3)c2)cc1	6156981	SSSAJGIRACWMAL-HPMVVLTCSA-N	502.614	7.254	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1	12416324	FVQNLOMMHFJLMS-QLXKLKPCSA-N	502.567	5.616	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)CCCCCCCCCCCCCCCCC)C(=O)OC	101015468	HAFSMIHNEHRTAH-VZUYHUTRSA-N	677.196	15.598	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150435427	IVTKOYCZXOACFX-VEZPTTSMSA-N	718.640	8.114	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(=O)Cc2ccccc2)O[C@](C)(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150605914	FHIQZEQQWVCHGV-DQROVBKRSA-N	661.833	5.890	30	50	KKEA	
C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccs2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12	253372037	DERASBYEAUQLJN-HQMQMYHNSA-N	558.659	6.295	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253522770	QUVDNQFOKKUKAA-HVYVSMCVSA-N	584.838	7.984	30	50	KKEA	biogenic
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1	719239	HDKHDEPVLFBTBT-QHCPKHFHSA-N	508.368	5.558	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nc2sc3c(c2c1=O)CC[C@@H](C)C3	1896158	BCXOFZOJKLYWSA-CQSZACIVSA-N	543.736	5.227	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2758187	RVNURXVXVQTPBP-NSYGIPOTSA-N	500.422	6.317	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2926093	KEOQLGGCWKLDDA-HRFSGMKKSA-N	510.461	7.231	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	86047309	SNXOSZZZNFRFNZ-UHFFFAOYSA-N	549.069	15.460	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	100559866	RWVLEFFZKFVDDP-ONOMSOESSA-N	536.068	6.595	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S	100840168	MNGTUNSODGZDFD-QOMWVZHYSA-N	519.736	7.500	30	50	KKEA	
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	150357789	BUBKDTQRUWZQHX-MTHKWQEISA-N	859.415	17.541	30	50	KKEA	endogenous,in-man
CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)[C@@H]1C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C	150482597	QLAGUNFOVHEFHM-RYUDHWBXSA-N	661.412	6.147	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	161673440	WBOZIXHPUPAOIA-HYWSNIOHSA-N	810.255	10.284	30	50	KKEA	
CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1	169299114	SJWWTRQNNRNTPU-WEAAWPSVSA-N	658.920	8.692	30	50	KKEA	in-vitro
CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O	257347120	UROPHYXGAVFTRG-XJARHFHBSA-N	553.720	5.279	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(C(C)C)cc2)CC(=O)O3)C1=O	263584839	BNCSSELONJJLDH-TZUJKKSJSA-N	500.547	5.893	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)OCCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	409414433	VLMAOZSPUIFNLW-NYMCLXQXSA-N	530.903	11.135	30	50	KKEA	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@H]3[C@H]2c2ccc(Cl)cc2)c1	2325704797	YMBJLQAREIUYAA-UENJRJRXSA-N	748.692	8.300	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757627	DQTOFVYADMSLQO-PBBNMVCDSA-N	566.912	7.794	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Oc2ccccc2)c1	16713782	BFYZIEYIIFVLCY-LJAQVGFWSA-N	528.649	5.962	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccccc1	72138632	JDEDKRLRGDEWKM-UHFFFAOYSA-N	598.101	15.016	30	50	KKEA	
CCCN(C[C@H]1CO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100024345	HEAWIZXIWLKJKG-LURJTMIESA-N	597.287	5.394	30	50	KKEA	in-vitro
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	100650144	KRYWOLPZQQFNMN-OAQYLSRUSA-N	545.275	5.849	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	150343546	JFISYPWOVQNHLS-OPVJXJMUSA-N	859.415	17.541	30	50	KKEA	
CC(C)(C)OC(=O)NC(=Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1)NC(=O)OC(C)(C)C	150345077	CIEGZABLYKOZLG-NDEPHWFRSA-N	644.725	6.258	30	50	KKEA	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc(OC)c1OC	150376324	PPJAPOVNCNPISZ-OYBFDOIVSA-N	642.796	8.624	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1	150435495	DAGLJGLTWUUADW-HTDBSKDNSA-N	726.276	8.411	30	50	KKEA	
C=CCCC[C@H](C(=O)N[C@H](CCCC)CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1	1875294362	GEGUSIIJKZBGOA-IAPPQJPRSA-N	539.742	5.038	30	50	KKEA	
C=C(C)CNC(=O)[C@@H](c1cnc(C)c(C)c1)N(C(=O)[C@H](OC)C1CCC(F)(F)CC1)c1cnn(-c2ccc(C)cc2C)c1	2325838853	ARSKJQHSHNQYSY-LOYHVIPDSA-N	593.719	6.108	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718122	SXGANHMVGCHPAB-QABMSTFYSA-N	506.602	6.092	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(OC)cc2)cc1	2542457	UMMOBDIOCUCCLO-JVWAILMASA-N	542.455	5.786	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	5402243	YQOVPJKTNVAUMQ-AREMUKBSSA-N	603.678	6.099	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	59706221	ZBWHRGVLIAAWEL-KMRXNPHXSA-N	538.040	5.835	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1	100307640	NUVIBPSQTHIMKV-UHFFFAOYSA-N	570.796	9.080	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	100564882	BYWFUOMQBBBQDB-DJUQAAIZSA-N	602.525	6.701	30	50	KKEA	
CN/N=C(/C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1OC(=O)c2ccccc21	102299899	DIBUZWOMXHYDIE-DVQWSMHJSA-N	599.685	6.878	30	50	KKEA	
CCCCCCCCCCCCCCCc1c/c(=N\NS(=O)(=O)c2ccc(OCC(=O)O)cc2)n(C)c2ccccc12	102313252	LCJQVVDTBHSKKR-NWBJSICCSA-N	597.822	7.070	30	50	KKEA	
COc1cc([C@H]2C3=C(C[C@@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc(OC)c1OC	150376320	PPJAPOVNCNPISZ-KHOPZPRASA-N	642.796	8.624	30	50	KKEA	
Cc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1	150397651	AKRQSAPJQHJSEV-UHFFFAOYSA-N	620.387	7.180	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccccc2OC(C)C)CC(=O)O3)C1=O	218011694	DUHNIXHLLBZBHY-ZASBYKKMSA-N	516.546	5.557	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1	888089022	DASTYIAKWPWSIQ-JEAROSLPSA-N	693.145	6.004	30	50	KKEA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1	4097703	QXNWZXMBUKUYMD-QQGJMDNJSA-N	550.871	11.785	30	50	KKEA	in-vitro
CCOC(=O)C(Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N)C(=O)OCC	8406057	HHFNBVVEPGMQMD-UHFFFAOYSA-N	525.424	5.637	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9983253	ZVHIJYWMACXCML-BCHFMIIMSA-N	518.679	6.918	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(F)c2)nc1C	16805467	YHERJSRYHOWWCJ-HXUWFJFHSA-N	510.518	5.164	30	50	KKEA	
CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	79559089	SKLBBRQPVZDTNM-SJTWHRLHSA-N	512.863	10.300	30	50	KKEA	in-vitro
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681658	WYCXYEWKMLSDBQ-UHFFFAOYSA-N	700.123	8.165	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCC	100034610	RGROBSGNJZWWRZ-PGUFJCEWSA-N	596.978	11.177	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	100581873	KUGJLGNERNTKLS-SSOJOUAXSA-N	606.966	6.475	30	50	KKEA	
CCCCCCCN(C)C(=O)[C@H](C)C(=O)NCCCCCCCCNC(=O)[C@@H](C)C(=O)N(C)CCCCCCC	100654031	UTFJQHTUZRJEKD-VSGBNLITSA-N	566.872	5.689	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@@]4(C)[C@@H]3CC[C@@]21C	253498219	VPZQQMZIGOADDZ-ZCSUJRJUSA-N	527.709	5.526	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492445	MGUKBGMXAHYHQC-QVJCDQBPSA-N	546.708	5.061	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	674201	FJUMWPFHGOCJKP-WRONEBCDSA-N	513.550	5.533	30	50	KKEA	
CCN(CC)c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(N(CC)CC)cc4)cc3)cc2)cc1	2167580	DICZFIXAAVZNIL-FIGANRNSSA-N	516.733	8.471	30	50	KKEA	
O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12	2781531	PSTIEMYAEMHDBR-UHFFFAOYSA-N	524.356	5.062	30	50	KKEA	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	4577715	QKCMKUNMRQLIII-KLDGOVGUSA-N	570.925	5.880	30	50	KKEA	
N#Cc1ccc([C@H]2C3=C(C[C@@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	8432802	VUORRXOQXFTQMI-DFXYEROKSA-N	509.537	5.463	30	50	KKEA	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	8450286	CHCYCPQGPFJEAA-PMERELPUSA-N	578.116	6.890	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	9302166	MMYIGFIXUQHBJD-NRFANRHFSA-N	504.608	5.709	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	62240326	IEZRNEGTKRQRFV-LFBNJJMOSA-N	583.983	9.538	30	50	KKEA	in-vitro
Cc1cc(-c2ccc(/N=C/c3ccccc3OCc3ccccc3)c(C)c2)ccc1/N=C/c1ccccc1OCc1ccccc1	100004014	FYLCPTYWBKAUPS-GCQSSKKOSA-N	600.762	10.630	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12	150343656	FCQMKLRMKNYONQ-YPGNEAGUSA-O	826.050	9.387	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150344846	ZZQWQNAZXFNSEP-HSIQJTMHSA-N	890.319	10.111	30	50	KKEA	endogenous,in-man
C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1	150425172	OUOQYTBMCYMQAC-UHFFFAOYSA-N	625.401	6.891	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC	150457793	BQOSLCLEHXRQHI-WGGXKBPPSA-N	635.138	7.315	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)s2)cc1	150458127	HXNLTSRGMGIPIT-VIDUVWHZSA-N	661.805	7.668	30	50	KKEA	
CCOC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169795621	XYGOQNSELKBBSL-QTSITTDLSA-N	690.143	7.260	30	50	KKEA	in-vitro
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC(=O)[C@H]32)C1	257356845	KQXNMPZKGZHXNM-LTJANSNESA-N	530.727	5.858	30	50	KKEA	
Nc1cccc([S+](O)(O)=C2C=CC(=Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Cl)cc3)C=C2)c1	334158431	NSRADRJILAPCDG-UHFFFAOYSA-N	567.072	5.196	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	861264	LJODMNJPEYYMHO-NDOVKIIASA-N	595.692	6.167	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c(OC)c1	1430157	NALXZANIOIADGW-FQEVSTJZSA-N	504.652	6.070	30	50	KKEA	
COc1ccc(Br)cc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2	2775985	VVKSDFUYTNGRBC-DEOSSOPVSA-N	512.400	5.048	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	5927762	JJCWGDOGMGWAOV-DEOSSOPVSA-N	548.661	6.242	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	19827855	NKLLWVLUYTVMGI-AREMUKBSSA-N	505.611	5.102	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC	59587115	GBVIOVMRLAXHNM-PVRZRQTBSA-N	588.520	5.612	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	59706239	QILMNIQOKVFMDD-SFRLIIPVSA-N	611.691	6.003	30	50	KKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O	95681884	PJXYUQMFTNTTLI-UHFFFAOYSA-N	590.104	5.509	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	97966768	HDDYYJJOXRNFNW-NDEPHWFRSA-N	543.620	5.402	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	97969537	VGZMDPAGXGHGCR-AREMUKBSSA-N	561.506	5.637	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	100669933	WJROOLPAWRQLHE-NRFANRHFSA-N	539.779	6.728	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C(O)=C2C(C)C	150345773	PKWWCBPJIAJTFT-SDURLSCFSA-N	925.220	13.904	30	50	KKEA	biogenic
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150459173	HGKKTZNKTYTPJK-NSOCNUKWSA-N	634.179	7.222	30	50	KKEA	
CC1(C)OB(c2ccc3c(c2)Oc2cc(N4CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)ccc2[C@@]32OC(=O)c3ccccc32)OC1(C)C	204663867	PSVQAARUYRKKQJ-GWHBCOKCSA-N	732.642	7.625	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(C(C)C)cc2)CC(=O)O3)C1=O	263584840	BNCSSELONJJLDH-VHLXNKDGSA-N	500.547	5.893	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1	888090132	DIKPVBJUMTYAKN-WJOKGBTCSA-N	541.736	8.276	30	50	KKEA	
C=CCN(CCC(=O)N1C[C@@H](NC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)C[C@@H]1c1ccc(Br)cc1)C(=O)OC(C)(C)C	1776004315	JBTJHCIBGULGPD-XTEPFMGCSA-N	689.673	5.141	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)NC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1)C1CCCC1	1875294143	BPHIKLWGLADOCY-ABYGYWHVSA-N	648.697	7.408	30	50	KKEA	
CSc1cc(C)ccc1CNC(=NCc1cccc(CN2CCCC2=O)c1)N[C@H]1CCc2ccccc2C1	2325852449	GHWIPMARIWLEIB-LJAQVGFWSA-N	526.750	5.632	30	50	KKEA	
Cc1cc(C)n(-c2ccc(CN=C(NC[C@H]3CCCO3)N3CC[C@@H](c4ccccc4F)C3)c(C(F)(F)F)c2)n1	2325852503	IXLISUQJDWEEEX-ISKFKSNPSA-N	543.609	5.761	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2OC)cc1OC	1438093	OSRRGCGCGLWZLB-YMGMXPECSA-N	535.438	6.454	30	50	KKEA	
C#CCOc1c(I)cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC	2188143	LOYIFOXPKOBEAP-HHHXNRCGSA-N	563.435	6.775	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1	2532215	IOMYOYMNDVZJEF-NDZAJKAJSA-N	525.586	5.454	30	50	KKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)nc1SCc1cn2cc(Cl)cc(Cl)c2n1	2783415	LSNAAGSOLDRNLI-UHFFFAOYSA-N	513.759	7.539	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(N(CC)CC)cc1	8446451	YQLZEQOTTUMWTP-WUXJVPOFSA-N	746.031	11.688	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2F)cc1C	9994092	OGVJAERZKWTLJA-NRFANRHFSA-N	522.554	5.033	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1C	25581449	KZDNKOWSOIFMJZ-OVVQPSECSA-N	523.683	7.127	30	50	KKEA	
O=C(NC1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97953853	BCHYSRKPLVMORP-UHFFFAOYSA-N	503.152	5.274	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1coc2ccccc2c1=O	100550635	NTRWZYNDDHPIKG-GFJKYASSSA-N	592.648	5.819	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	100576007	VFNCMGGDZGDMLW-HFJWLAOPSA-N	604.925	6.148	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccc(N)cc2)n(C)c2ccccc12	102313595	JZXPGSXJROGSDX-VBMGMRCRSA-N	552.829	7.644	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCN1CCOCC1)C(=O)C(O)=C3C(C)C)/C(=C/NCCCN1CCOCC1)C(=O)C(O)=C2C(C)C	150346004	GBBGYMDPZSCBLJ-PUHRYQSPSA-N	770.968	5.703	30	50	KKEA	biogenic
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C	150422316	UKDMSRKFXSCEFL-QMMFTLRZSA-N	673.813	7.052	30	50	KKEA	
CC(C)CC(Nc1ccc(COC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)=C1C(=O)CC(C)(C)CC1=O	150663860	QPTKEHUFSCXXEH-YTTGMZPUSA-N	666.771	6.782	30	50	KKEA	
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1	231128670	DETOMBLLEOZTMZ-UHFFFAOYSA-N	564.641	5.779	30	50	KKEA	in-vitro
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	239377515	OBFXFIRRJYJXQD-WPRJNLRZSA-N	555.803	8.335	30	50	KKEA	
C[C@@H]1CN(C)[C@H](C)C[C@]1(CCNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)c1ccccc1	253504789	DUWJWUDMHJCAJI-HRTUZWMSSA-N	589.865	6.487	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)c(Br)c1	1152228	HVKKHYAFVBLEAO-CMJOXMDJSA-N	500.364	5.131	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(O)cc2)cc1	1460968	UCRJHGJVSPHDON-DFXYEROKSA-N	540.616	5.418	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1	2751936	WFFMAQNGJYKAFE-DEOSSOPVSA-N	530.846	6.213	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2	2776343	CJVHQBZJESFQPF-NRFANRHFSA-N	522.461	5.078	30	50	KKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1	4046390	GBBGKEGRFVQIEB-UHFFFAOYSA-N	503.977	7.321	30	50	KKEA	
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(Br)cc1	8809604	KHTBMMYREQCKQO-UHFFFAOYSA-N	503.396	7.164	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1	14134112	JKPGJADLVBQNSN-CQSZACIVSA-N	519.852	5.346	30	50	KKEA	
COc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1	68572887	WEHAWVAWELJLQW-UHFFFAOYSA-N	534.257	5.368	30	50	KKEA	
CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1	85537011	RDECBWLKMPEKPM-PSCJHHPTSA-N	745.995	5.878	30	50	KKEA	biogenic,fda
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN([C@H]2N=CC(C)(C)S2)CC1	97950936	PYBQZUBYGWDFJU-GDLZYMKVSA-N	516.759	6.572	30	50	KKEA	
O=C(Nc1ccc(Br)cc1Br)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	100467854	QRXBGJQYEKPIQW-UHFFFAOYSA-N	558.967	6.049	30	50	KKEA	
CCCCCCCCCCCCc1ccc(Nc2ccc(CCCCCCCCCCCC)cc2)cc1	113508911	INKWXWHHDQUGCZ-UHFFFAOYSA-N	505.875	12.357	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150435044	PIJNDXLDPVPQAH-QMMFTLRZSA-N	667.740	6.946	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150483201	AZVRWLNYYROJON-DHYKOVJISA-N	678.576	6.467	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cc1COc1c(F)c(F)cc(F)c1F	252427650	AYBWPKYDULKECL-QSVQNGRYSA-N	580.622	7.867	30	50	KKEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CO/N=C3\C=C[C@@]4(C)C(=C3)CC[C@@H]3[C@@H]4CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)c2c1	253505927	OAYWHZMJOWQING-GFGWEICBSA-N	589.733	5.396	30	50	KKEA	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H](C)[C@@H](OC(C)=O)[C@H]1C)[C@@H]2C)C4=O	254438406	RKWNQZAGHWKBAH-FHNIYLLUSA-N	820.933	5.089	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2cc(OC)ccc2OC)N(CCC(C)C)C(=O)N[C@@H]1c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br	2325835101	DHFKHFSMAOACRB-GDLZYMKVSA-N	720.444	8.221	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	2063201	JEZHOUJSKOKRBI-HVNZXBJASA-N	523.629	5.817	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc([C@@H](C)CC)cc4)c3C#N)c3ccccc3n2)c1	2108332	ADCLXWPUWXARPP-NRFANRHFSA-N	545.708	8.975	30	50	KKEA	
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	2861799	FYXPKGNPEJZTTI-UHFFFAOYSA-N	529.794	5.468	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	4067942	AABDQTZCKRRKBI-KMRXNPHXSA-N	524.057	6.308	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	8450863	ZQFLMJNTMHUAJG-WKRVVKTRSA-N	544.051	7.729	30	50	KKEA	
C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCCCCCC)cc2)SC1=S	33533916	LKZWHYVWUPXKMU-NCELDCMTSA-N	503.693	6.886	30	50	KKEA	
O=C(Nc1ccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1)Nc1cccc(C(F)(F)F)c1	43191299	IGIZNBQUEQFVNL-UHFFFAOYSA-O	504.488	5.751	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCC)CCCCCCCCCCC(=O)O	82004978	HCUIHIKPUYHKSQ-UUWRZZSWSA-N	566.952	12.116	30	50	KKEA	in-vitro
CCCCCCCCN(CCCCCCCC)c1ccc2cc(/C=C\c3cc[n+](CCCS(=O)(=O)O)cc3)ccc2c1	95714087	IXFSUSNUALIXLU-UHFFFAOYSA-O	593.898	9.103	30	50	KKEA	in-vitro
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	100559112	IBBPXOSLUYBARN-GPNASLBKSA-N	572.101	7.113	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(OC)c(Br)c2)cc1	100578656	WKPDYGDGBFXPSA-PBBNMVCDSA-N	580.519	6.704	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)=NO	101012788	NIYWJKJWNORTHI-UHFFFAOYSA-N	521.959	13.340	30	50	KKEA	
COc1cc(-c2ccc(/N=C/c3cc(Br)ccc3O)c(OC)c2)ccc1/N=C/c1cc(Br)ccc1O	102315778	ZVLYMZGIMQBJKE-IHXWQEJPSA-N	610.302	7.808	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)[C@@H]2/N=N/c2ccc(O)cc2Cl)cc1	150408221	MXFPQLNPGXORQI-CRBINPPBSA-N	902.515	11.919	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	150566667	CCMFBKQDCGRHJC-OSOUCHQYSA-N	706.939	9.277	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	217698340	VEPZMNCWWJAIOU-CJYOKPGZSA-N	579.646	5.624	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@H]21	229904136	MIFUZAPTPFVHRT-RWLIJXKTSA-N	583.688	6.262	30	50	KKEA	
C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	230144231	MQAFQLQGIRXNRR-UKPGIYTDSA-N	502.662	7.351	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1	245229169	PLGZMGHIWPEILR-IRPXJGOYSA-N	687.428	7.943	30	50	KKEA	
C/C(=C\c1ccccc1)C(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	253531114	XPGJTNGXZCEOMN-QXWXDAPSSA-N	546.905	10.760	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1	253533628	SJDMTGSQPOFVLR-DPNDAMLPSA-N	597.025	12.641	30	50	KKEA	
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1OC	254749503	RCGXLXCDPDRLSJ-OFVILXPXSA-N	562.659	6.582	30	50	KKEA	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](NC(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)C3)C2)c1	1776004496	LGVDMVANTHGQAL-CYFIQEHSSA-N	719.732	6.689	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525094	WXDLBYTWLXNNTA-ONHJTUFRSA-N	524.874	10.588	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC	1461017	KFLLPDDIWRSKPL-JIYROHSKSA-N	568.670	6.030	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	2911410	OZXCEZGOBFFHKX-UHFFFAOYSA-N	585.575	7.815	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2F)cc1OC	9598280	IDNHKNAFDYRKSA-JRPXNJEYSA-N	526.608	6.152	30	50	KKEA	
CCOC(=O)c1ccc(NC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	95100483	FOHBKEGDBOPXFE-YPMHNXCESA-N	643.246	6.674	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C	100680822	LHAVDILIRFJDLH-SSEXGKCCSA-N	554.643	5.263	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	100719254	VZRNCVGYUBUWOQ-IBGZPJMESA-N	510.915	5.713	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	100726867	ZLAGRXKNPOPGMR-HSZRJFAPSA-N	605.931	9.574	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2)n(C)c2cccc(S(=O)(=O)O)c12	102313671	FTNJIQJWILMFMG-PJJLUWSFSA-N	617.878	7.308	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12	150365352	CIRQTSPKAXLQLF-UHFFFAOYSA-N	742.589	12.214	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@H](CCC(C)C)c3ccco3)C(=O)[C@@]12C	253409680	MFGREMZEBVDNAO-ONJQOHQHSA-N	521.610	5.361	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)c6ccc(C)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253504141	AYIBIENYUPMCJM-GPLHSMCASA-N	751.108	10.440	30	50	KKEA	biogenic
CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CCCCCC)c2=O)nc1-c1ccccc1	299738133	ASDSRPBRJIRWHH-UHFFFAOYSA-N	643.938	10.907	30	50	KKEA	
C=CCNC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)sc2c1CCCC2	1857798660	USPAUAIFTQYRLZ-KAYWLYCHSA-N	594.781	7.235	30	50	KKEA	
N#Cc1ccc(Cc2cnc(NC(=O)CCc3nc(O)c4c5c(sc4n3)CCCC5)s2)c(C(F)(F)F)c1	2325732321	TZYFXGLFFOTXDK-UHFFFAOYSA-N	543.596	5.785	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	2925804	UIOLVNZBZQWHQL-QYBDOPJKSA-N	530.448	5.943	30	50	KKEA	
Clc1ccccc1COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1	8809743	OHQUNAZIQVNCRM-NDZAJKAJSA-N	514.033	6.284	30	50	KKEA	
CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2cc(Br)ccc12	49763283	BWNCHMAKZSGSMP-PMERELPUSA-N	512.576	9.032	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccccc2)nc1C	97967150	YWKXLULHBVRDJB-AREMUKBSSA-N	568.651	6.299	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Br)cc1	97969023	UXGOVXUKIIZJHL-MUUNZHRXSA-N	577.519	6.257	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(OC)cc2OC)cc1	100552715	GPOALINDVRBIKG-FWUCURJTSA-N	539.628	5.817	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2C/C=C3/CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]2C)C3(C)C)COC(C)(C)O1	104311144	BXHIVACEXVISNH-MINGVMDBSA-N	542.713	5.865	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43	150350390	JNTGIPGCQXHGKN-UHFFFAOYSA-N	710.933	8.964	30	50	KKEA	
F[C@@H](OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163815953	NOCLWIPRQIWFMR-ZQQZBIDCSA-N	784.100	9.164	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(c1ccccc1)c1ccccc1	169818141	OGAYLDBKTMDXED-UHFFFAOYSA-N	633.178	14.212	30	50	KKEA	
CC1(C)OB(c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)OC1(C)C	197207415	VHILRXGSEHWEFX-UHFFFAOYSA-N	556.514	9.933	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	253501799	VVPXASQNOLYBCR-AWZUGPBQSA-N	673.932	5.792	30	50	KKEA	
CCCCCCCCCCOC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	253531083	GBZGWSBLYQDGKR-RJDNESRNSA-N	587.011	12.407	30	50	KKEA	biogenic
C=CCCC[C@H](C(=O)NC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1)c1ccccc1OC)c1ccccc1	1875294932	YPZTUDOXCQBVAZ-AFPLUKJUSA-N	686.274	7.457	30	50	KKEA	
O=C1C(C(=O)N(O)Cc2ccccc2)=C(Nc2ccccc2)S/C1=C\c1ccccc1OCC#CC1(O)CCCCC1	2080317969	ORZRLVACWZBRTJ-FAJYDZGRSA-N	580.706	6.163	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	1203969	COJIYHDJZSNXQY-RNWIMVQKSA-N	514.021	6.193	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2F)cc1	2727270	WEYCMTSIYXMUJN-SMSORMJASA-N	527.592	5.818	30	50	KKEA	
COc1ccc(N2CCN(CN3C(=O)/C(=N\c4ccc(C)c(Br)c4)c4ccccc43)CC2)cc1	12462179	KJAXTXYLEZTFJK-WCTVFOPTSA-N	519.443	5.013	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100575832	GQVXBPXINIRPHX-CRICUBBOSA-N	530.448	6.411	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C	100738440	NLOOEEZJQFJUEC-UHFFFAOYSA-N	530.754	7.336	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S	100797011	VKIGASIEJUFZQD-VHXPQNKSSA-N	507.681	5.604	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC	101642722	XVILIZUBPRVBOF-DZJGSNNOSA-N	533.665	6.196	30	50	KKEA	
COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1	103616608	RYJLVSIPISGUEB-KRWDZBQOSA-N	539.360	7.404	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC	150342380	XOAMGMFHUNHBEM-AXAMJWTMSA-O	959.493	17.485	30	50	KKEA	endogenous,in-man
O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)c(Cl)c2)S1	150376415	BUMSYPCOPHRBAH-ILQJQUMCSA-N	619.304	7.975	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150471597	ZBTBGLGJEGZDSE-GRBPGWBESA-N	710.661	8.050	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](CCS(C)(=O)=O)c2nc(-c3ccccn3)no2)c2ccc(SC)cc2)C(=O)C[C@@H]1C	1772493140	OYWRAWPISMALPF-FDDWEVQXSA-N	797.308	5.725	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525146	VVQIDXMVROQASW-CRKPOYRKSA-N	506.771	9.900	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1	713967	DSXXJIVLQZHDIK-IBGZPJMESA-N	507.837	5.508	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	861357	OKKSRFULAWPCKJ-LGGPFLRQSA-N	550.051	6.121	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc3c(cc2Br)OCO3)cc1	1202214	LTHLSGJDYFDURR-RUZDIDTESA-N	554.437	5.534	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(O)cc2)cc1	1460970	UCRJHGJVSPHDON-JRPXNJEYSA-N	540.616	5.418	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2758066	ZHXRQCPTRAZMCK-OUTSHDOLSA-N	542.473	6.597	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2925195	LFXSNJLWQWCDRC-LMKMVOKYSA-N	524.957	5.292	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4067812	WFHOTQAGTMXRSX-UPCLLVRISA-N	542.426	5.097	30	50	KKEA	biogenic,in-vitro
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1	97969465	YSAVQOLNPYZMJU-LJAQVGFWSA-N	605.529	5.637	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	161931587	JFGIMQPGGNOOHN-UWGNJQTFSA-N	919.555	19.549	30	50	KKEA	endogenous,in-man
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1	205140447	SQZJGTOZFRNWCX-UHFFFAOYSA-N	507.397	5.053	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCc5cccnc5)c3)CC(=O)O4)C2=O)c1OC	218106152	CLDORPPYBWIPKV-DEHNYIOBSA-N	535.552	5.735	30	50	KKEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492444	MGUKBGMXAHYHQC-LRLLRMJDSA-N	546.708	5.061	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5F)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525088	PGLSEWFLYPCBSX-HAQOXQTNSA-N	524.761	10.039	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2OC)cc1OC	1438090	OSRRGCGCGLWZLB-UULLZXFKSA-N	535.438	6.454	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc(F)c2)cc1	1460764	RTWSSBPXJZQQMD-JRPXNJEYSA-N	542.607	5.852	30	50	KKEA	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191804	LMGFFYYMPQXCSU-UPCLLVRISA-N	507.578	5.434	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2775861	HVHJXJOPCWBFIH-RXFWQSSRSA-N	522.623	5.261	30	50	KKEA	
O=S(=O)(/N=C(\O)c1ccccc1)c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1	2856049	NDALNADROYDOFX-UHFFFAOYSA-N	524.849	5.605	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C)cc2)c(C)c1	5357212	BTNBEKOMQNTTSR-QHCPKHFHSA-N	532.618	5.593	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	8413421	QXRBJAWBGQOLFF-HSZRJFAPSA-N	526.431	5.104	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9982738	ZKPAKYQCHFQRQW-SIBVEZHUSA-N	518.679	6.918	30	50	KKEA	
Cc1c(C)c(COc2ccc(/C=N\O)c(OCc3c(C)c(C)c(Br)c(C)c3C)c2)c(C)c(C)c1Br	100366317	OUTHCBFASMWVMS-ULTCEKQJSA-N	603.395	8.645	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(-c4ccc([N+](=O)[O-])c(C)c4C)o3)n2)cc1	106254354	FOVAAMFTCHMXDA-OKCVXOCRSA-N	554.567	6.060	30	50	KKEA	
O=[N+]([O-])c1c(Br)cc(Br)c(/N=C/c2cc(Br)cc(Br)c2O)c1Br	150349084	AIYBJTGDAPZAKV-RMOCHZDMSA-N	636.714	6.864	30	50	KKEA	
CC(C)(c1cc(Br)c(Oc2ccc(C#N)cc2[N+](=O)[O-])c(Br)c1)c1cc(Br)c(Oc2ccc(C#N)cc2[N+](=O)[O-])c(Br)c1	150366447	VUCUKBXIXGJHLR-UHFFFAOYSA-N	836.085	10.207	30	50	KKEA	
COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)S/C2=N\c2ccc(Cl)c(Cl)c2)cc1OC	150378615	JMTBIBWFIHIWMZ-SLHQUXRVSA-N	658.938	7.382	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(O)c(OC)c1	150398125	VRZHKLCTVSWWBG-QYBWLIAMSA-N	720.933	10.556	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5F)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150459183	DKYTYDLUXGBXFD-JNYBUSFRSA-N	665.768	7.498	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1c[nH]c2ccccc12	252694929	RYUZWKQPBYZZGG-ZYOFDZPOSA-N	530.709	6.051	30	50	KKEA	biogenic
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4cnc(N=CN(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	1775953669	HSPIPLWEGKTHNG-YWGGCHKGSA-N	808.921	8.022	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@@H](NC(=O)[C@]3(CC=C)CCCN3C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)c1	1875295272	VZOGFGRRRCKCCL-DECSONGXSA-N	801.328	7.810	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757996	SFCJLMDAEKOYNC-NGOKVRLYSA-N	582.911	7.631	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	2859350	VZJIDVGJWVEJHL-CQSZACIVSA-N	505.427	5.246	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	4067541	GQAOCDIPWHYEFI-FKAPRUDGSA-N	523.629	5.938	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC	4081689	IWMJWWNRHGYHOW-FLASPHMUSA-N	518.613	7.476	30	50	KKEA	in-vitro
O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br	4261798	FKNLPHIFYDXHIC-UHFFFAOYSA-N	669.967	6.106	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Br)cc2)cc1	8440512	ZTXAKGRTQNUERN-HXUWFJFHSA-N	528.428	5.571	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@H]1c1ccc(OC)c(OC)c1	17138636	SKZVPBWBBAYSBV-PRAQEBQASA-N	517.025	6.668	30	50	KKEA	
CCCCCCCCOc1cc(I)c(OCCCCCCCC)c(I)c1	97950611	YOVUSYDSNRTNGW-UHFFFAOYSA-N	586.336	8.374	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1	97967039	DNBRIAFRHJHESA-AREMUKBSSA-N	571.512	5.093	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100576031	XUIBTJBRFNDSGY-IPBJYNAHSA-N	588.100	6.600	30	50	KKEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1	100675316	PDXOORIDTDLTPU-LJAQVGFWSA-N	538.600	5.526	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(C)c2)SC1=S	100778951	DGDNEMOFWNIMKU-OOAXWGSJSA-N	533.763	7.808	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2coc3ccc(C)cc3c2=O)cc1OC	101156811	BQVYVLQDZBLVLO-NHRFMIRVSA-N	590.676	6.427	30	50	KKEA	
Cc1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/Nc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21	150341874	MCXDMGNXXINCKU-NAZWXXJZSA-N	696.844	9.920	30	50	KKEA	biogenic,in-vitro
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	150385472	WCWSJFFITDLELK-PNTFMKQHSA-N	628.644	6.433	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1	150426795	GOCQOEBYHGTZJY-QNIVJUIWSA-N	634.135	6.220	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150475100	KWDAQVVVVWFOET-TXTDGAROSA-N	645.759	6.415	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](c1ccccc1-c1ccccc1)(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1	169817293	BSTCCBHFPOZSQR-UHFFFAOYSA-N	741.192	14.419	30	50	KKEA	
C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](CO)C/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	248243872	GAIFBEYPAFEXOA-IJSDQWGYSA-N	575.063	13.366	30	50	KKEA	biogenic
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)c(OC)c1OC	253412143	QAAWBJSSEBRCQF-LLLIGWKVSA-N	620.654	6.326	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/N=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253502000	SZJMBFDWIKYQBS-PBNHCHQGSA-N	576.910	8.591	30	50	KKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C)CC[C@@]5(C)[C@@]4(C)CC[C@H]3C(C)(C)C2=O)cc1	257349760	QXRPSLNMUAFPCB-YFWHPYMVSA-N	544.864	10.015	30	50	KKEA	
CCCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	1772492820	WIPPTICENYTRHP-GUGITSRASA-N	633.014	12.383	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)nc2scc(-c3ccccc3)c2c1=O	1772336	ABCCNTJPVXPLOX-UHFFFAOYSA-N	546.117	7.347	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063255	LMZUYQHFVGZZOP-CMVGPNDKSA-N	533.668	7.113	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	2105656	DTMMOYYETBUGCM-SANMLTNESA-N	510.030	6.095	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(OC)c2)cc1	2757537	JUTBFTHKWKRNGY-QXNWPYRLSA-N	539.628	5.688	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	8398935	BOQPLAUTHCGLAV-BNHRFMORSA-N	545.595	6.818	30	50	KKEA	
CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671300	XYGYVZPNAGJLRE-UHFFFAOYSA-N	588.386	10.307	30	50	KKEA	in-vitro
Fc1c(F)c(F)c2c(-c3ccc(C(F)(F)F)cc3)c3c(F)c(F)c(F)c(F)c3c(-c3ccc(C(F)(F)F)cc3)c2c1F	150368774	FFUQDRYCGMPMRR-UHFFFAOYSA-N	610.344	10.477	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150418423	QXWNMBQFAXVJTM-UUALVTFQSA-N	649.722	6.164	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150463337	JRXFWVPVMBRSDX-LHRXRZTBSA-N	641.496	5.221	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	169817183	SICUFZCWXWABQV-UHFFFAOYSA-N	616.233	11.379	30	50	KKEA	
Cc1cccn2c(=O)c(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3Cl)c(Nc3ccc(SC(F)F)cc3)nc12	170621874	DYAGDVOXGKENES-MHDJOFBISA-N	686.122	6.870	30	50	KKEA	
C=C(C)COc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(COC)cc(=O)c2O)cc1	217640667	HSTVELZGOZATRS-VWLOTQADSA-N	528.605	5.035	30	50	KKEA	biogenic
CC1=CC(C)(C)N(C)c2ccc([C@@H]3C4=C(C[C@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226073898	RGFKHWGSRVKPLN-JPQMRUPTSA-N	514.673	7.392	30	50	KKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(-c4ccc(C(C)=O)cc4)o2)CC(=O)O3)C1=O	263585732	LUFSBFJVTUFGRH-CHVMBPBASA-N	506.510	6.215	30	50	KKEA	biogenic
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(OC)c(O)c2)cc1	1461031	ITQPCVJUGURINT-UKPGIYTDSA-N	570.642	5.427	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2774635	XNIBXTNAWSWDIG-GIGWZHCTSA-N	542.473	6.597	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	4531536	XHNIYRRYQDMUPY-LEYWGUNPSA-N	589.688	6.435	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2C)cc1OC	9598264	DOEGIDHWYOMUEL-GTYOFVGBSA-N	522.645	6.321	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC	97970970	MQNQPHDNIARMSG-WJOKGBTCSA-N	564.638	6.155	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1	100985576	OPUKSMZUYOHJPG-UHFFFAOYSA-N	518.591	8.442	30	50	KKEA	
CCCCCCCCOc1ccc(-c2ccc(OCCCCCCCC)c(OCCCCCCCC)c2)cc1OCCCCCCCC	150274208	BEHPSJDDLGONCI-UHFFFAOYSA-N	667.072	14.311	30	50	KKEA	
CCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c2cc1OCCCCCCCC	150339605	IUFDADHEWRYRSP-UHFFFAOYSA-N	997.584	21.582	30	50	KKEA	
Oc1ccc(Br)cc1/C=N/c1ccc(C2(c3ccc(/N=C/c4cc(Br)ccc4O)cc3)c3ccccc3-c3ccccc32)cc1	150343695	GMHBZDUPIHUGTI-OHTZCZJBSA-N	714.457	10.487	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150426560	FACPDLLUUXPGRE-SBXHHDGASA-N	670.552	6.321	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150466093	LBDPJTIUJPUCTP-NBXYUPGTSA-N	666.752	6.722	30	50	KKEA	
C[C@@H]1[C@@H](N2C(=O)[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@H]1C	252383389	VCISHJJEVWFBJA-ADFBJZBSSA-N	544.536	6.046	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@]1(OC(=O)CCCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253502030	VPPBYLVCVQXCGD-SLRHLTSRSA-N	560.703	5.378	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@@H]4CC[C@@H]3C2)cc1	257347157	WEYZMRCZHLHLOW-KEOGOQNLSA-N	554.885	8.751	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccccc2OC)cc1	1202360	KWLSNHUQYAMMOH-WVXBCFDCSA-N	509.602	5.809	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	2063270	GUMYVKCPABEUPT-YUDQIZAISA-N	544.047	6.332	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2Br)cc1	2757400	KXTTZSSOKLPDHU-YUDQIZAISA-N	572.499	6.605	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2775863	HVHJXJOPCWBFIH-FQRUVTKNSA-N	522.623	5.261	30	50	KKEA	
O=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1)c1ccccc1	8694755	DVZWWTJRUCYLBJ-TWKHWXDSSA-N	501.550	6.024	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21	45329810	CYKLQIOPIMZZBZ-UHFFFAOYSA-N	548.447	10.979	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	97950946	NIIHSGVLRSFDCP-QFIPXVFZSA-N	524.917	7.529	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(CC)cc2)nc1C	97967069	LLKGDUXEAYJESP-NDEPHWFRSA-N	596.705	6.861	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100575905	KADXRKNJWRAPRV-NLGDKJDOSA-N	572.101	7.242	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1F	150435110	BLRVCSUIXHTBPP-NDEPHWFRSA-N	627.694	7.992	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150458728	CSMVLPGZCSFUOR-ICQXDZJJSA-N	655.798	7.052	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150567516	MVGFIPNJBNBHNC-IOSVZNOHSA-N	726.093	7.943	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(OC)c(OC)c5)CC[C@]4(C)[C@H]3CC[C@]12C	253499415	GOSYUKPWUIGIFO-WMUVXTEHSA-N	576.862	9.958	30	50	KKEA	biogenic
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@H](c2cc4ccccc4nc2O)CC(=O)O3)C1=O	253623821	NROFMQUZHKLTQP-SAMQYFKISA-N	525.513	5.023	30	50	KKEA	
COc1ccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(OC(=O)C(C)(C)C)c(c(c5C4=O)C2=O)C3=O)cc1	254606758	DINQLGRRIYZCPG-ACSQBGSCSA-N	901.019	6.325	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC(=O)O	503904668	LEUFNPCYKIWNSX-MGBGTMOVSA-O	708.935	8.748	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	8440721	BYXSVDKDONZYMY-DFHRPNOPSA-N	505.611	5.035	30	50	KKEA	
CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1	42856596	XGGTZCKQRWXCHW-WMTVXVAQSA-N	616.622	6.654	30	50	KKEA	investigational
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559897	BBFZLKMXJVFFLI-HMILPKGGSA-N	570.513	7.335	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(Cl)cc2)cc1	100603419	YOWZRGPUTJZTCG-QHCPKHFHSA-N	596.042	5.629	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCCCC)c(OC)c2)nc1C	100680265	HPHDYTUGASZSDQ-MUUNZHRXSA-N	634.751	6.944	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc(Br)c1O	150460521	XUHBUAZGIZRTQC-RSERVXPISA-N	627.900	6.376	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1	169692381	DAOSWNSGBIQSOY-DNKZPPIMSA-N	549.689	5.175	30	50	KKEA	
C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C	195880569	MNKBCBWUAFDXSP-JVJUJCKXSA-N	608.728	5.116	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)OC[C@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@@H]7[C@@H](CC[C@H]7[C@]2(O)[C@@]56COc2ccccc2)[C@H]43)cc1	257356150	GJNIWYIAAONSHS-JCECFHBHSA-N	558.740	5.321	30	50	KKEA	
C=CCCC[C@H](C(=O)N[C@@H](CCCC)CNC(=O)c1cccc(S(=O)(=O)N(C)CC=C)c1)c1ccccc1	1875294364	GEGUSIIJKZBGOA-XCZPVHLTSA-N	539.742	5.038	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	861401	BIWZWPVGLJSJHO-OSPHWJPCSA-N	512.400	5.001	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(-c3ccccc3)cc2)cc1	2981102	KWRLMPIRYMLKEJ-PMERELPUSA-N	507.630	6.710	30	50	KKEA	
S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)NC1CCCCC1	4282774	BZCULDIKDOCQDJ-AJBULDERSA-N	509.679	6.249	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(O)c(OCC)c2)cc1C	5355349	KBXTXZFXTNAADZ-XMMPIXPASA-N	580.659	5.613	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	9554017	MTNBBLALQPBGQW-RBISFHTESA-N	507.074	6.499	30	50	KKEA	
CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)CC)C4)c3ccccc3n2)cc1	20568586	IHDJWGRGQZHRRE-QHCPKHFHSA-N	521.730	8.581	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+]1(C)CCCC1)OC(C)=O	64858281	QBLLCUIJMABRFJ-MUUNZHRXSA-O	550.738	6.790	30	50	KKEA	in-vitro
CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950683	DSZCVTUUSXZLNB-OAHLLOKOSA-N	503.721	5.909	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	97950748	STAJPGBUDWBVDT-QHCPKHFHSA-N	567.023	7.575	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97966899	MVUTZBKMDTYKOT-WJOKGBTCSA-N	554.687	5.437	30	50	KKEA	
C=C(C)[C@H](CCC=C(C)C)[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O	100017713	GRBCIRZXESZBGJ-AKAMJVKKSA-N	602.812	8.915	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc(Br)c2)cc1	100680060	VFUSHGIYHUWLBV-FQEVSTJZSA-N	528.428	5.571	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC)OC(=O)CCCCCCCCCCCCCCC	144247590	CNEFYRLODUDZLK-UUWRZZSWSA-N	662.930	11.167	30	50	KKEA	
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150340530	QHWFBGRTHMNLGS-UHFFFAOYSA-N	632.292	10.017	30	50	KKEA	in-vitro
N=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)N(C1CCCCC1)C1CCCCC1	150391144	FSXSVRXRXPVIJH-UHFFFAOYSA-N	714.724	10.688	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150481370	IKCPSXMSZSRKNV-OFNYXUPYSA-N	668.624	7.876	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150485501	VCUUNFCHLULILX-WJOKGBTCSA-N	704.899	9.377	30	50	KKEA	
CCCCCCCCCCC1(CCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	169990106	AGCVTNPCAYFDNL-UHFFFAOYSA-N	698.691	11.613	30	50	KKEA	
C#CCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21	238730582	DVBDEKRWCVSXGU-UHFFFAOYSA-O	668.858	5.124	30	50	KKEA	
O=C1/C(=C/c2ccc(-c3cccc(F)c3)o2)SC(=Nc2ccccc2)N1CCc1c[nH]c2ccccc12	252635199	WVBJEYCRTQSVEB-KMFRLAEBSA-N	507.590	7.414	30	50	KKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@@]12C	253506146	KOUIOTCBGZWINU-GKOIGFASSA-N	546.489	6.985	30	50	KKEA	
CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C=O)ccc2-c2ccc(C=O)cc21	1083815528	KNANZGMVKTUUCV-UHFFFAOYSA-N	558.891	12.200	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	1254332	SNIVXFOXVVZNJO-UZTOHYMASA-N	523.555	6.589	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2772121	JGEPFAQMWNWLRQ-FYSMJZIKSA-N	532.420	5.259	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1	6458984	VXTLJXDQZGXTHN-OAQYLSRUSA-N	543.211	6.003	30	50	KKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)cc1	8443910	WWGKPILAYPDWOI-LJAQVGFWSA-N	501.026	6.734	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	9246566	XCSRLFUXHJKMNM-VWLOTQADSA-N	526.029	5.800	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3cccs3)CC2=O)N1	20568840	PHSLRZRIHKCIII-OSOCVKALSA-N	507.652	5.619	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	24782119	CITHEXJVPOWHKC-UUWRZZSWSA-O	678.953	9.683	30	50	KKEA	endogenous,world
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O	58638423	RAKQPZMEYJZGPI-LJWNYQGCSA-N	649.016	14.097	30	50	KKEA	investigational
CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCCCCCCCC)s2)s1	82178382	DZUNDTRLGXGTGU-UHFFFAOYSA-N	667.172	15.860	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100557467	FMTVNPGDULBHRC-DWXRJYCRSA-N	620.993	6.865	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@@]2(F)[C@@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)F	100787045	LWRNQOBXRHWPGE-GJBJXMDJSA-N	512.081	6.148	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCC	253609463	SNPQGCDJHZAVOB-VTGQTRJPSA-N	814.287	10.732	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	666949	OFLICNMJLQEELX-SSOJOUAXSA-N	574.899	6.378	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(F)cc4)c3C#N)c3ccccc3n2)c1	2108311	ATRVOUDPXFVGKR-UHFFFAOYSA-N	535.644	8.381	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1Cl	2757318	OFYPQFNDZUJEBK-XDHUDOTRSA-N	500.422	6.317	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757885	TVDMOJUSJNCZDC-BTYSJIOQSA-N	524.573	5.579	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2F)cc1	16805343	FNUMHQAYRFWMKB-OAQYLSRUSA-N	524.570	5.339	30	50	KKEA	
N=C1O[C@@H](c2cccc([N+](=O)[O-])c2)C(=N\Nc2cccc3ccccc23)/C1=N/Nc1cccc2ccccc12	25585384	SMAUYRZONZNLJF-IAFJJVFGSA-N	514.545	6.886	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950940	LAKVDTKMUVCIII-NRFANRHFSA-N	528.790	8.375	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97969119	NNTGAVYNNWRASO-HKBQPEDESA-N	570.686	5.273	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100679942	GPHVIAZOOPJJOW-SANMLTNESA-N	606.697	6.163	30	50	KKEA	
CCCCCCCCCCCCOc1cc(C=O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC	115483894	ABDPYSIFPMBTOS-UHFFFAOYSA-N	659.093	14.398	30	50	KKEA	
CC(C)CC(Nc1ccc(COC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1)=C1C(=O)CC(C)(C)CC1=O	150339216	DABQNXPVTHIRRK-YTTGMZPUSA-N	680.798	7.172	30	50	KKEA	
CC1=C(C(=O)OCCCCOC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	150364597	ZJEATMIYOZOGFA-UWXQCODUSA-N	764.872	6.919	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150435424	KMDPUFFMEZVRFZ-CYNIHOGXSA-N	646.765	7.841	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	150654821	PHYFQTYBJUILEZ-MCUNLBMRSA-N	885.453	18.097	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253533989	VZPAJJOLRAYDSO-AQKFNQKJSA-N	576.822	6.716	30	50	KKEA	biogenic
CCCCCCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCCCCCC)cc3)cc2)cc1	254839696	FYVKVRJLASMBGH-UHFFFAOYSA-N	568.846	11.447	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1	888090198	IABIDMZHVGWLMT-CRKNQFNSSA-N	527.702	5.218	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NC[C@@H]3CCCN3Cc3ccc(I)cc3)CC2)ccc1[N+](=O)[O-]	1875320119	HODZIFJPDKWSLT-LJAQVGFWSA-N	765.524	6.880	30	50	KKEA	
CC(C)=CCOC(C)(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(C[C@@H]7OC7(C)C)ccc6c5C[C@@H]4CC[C@]3(O)[C@]23O[C@H]3[C@H]1O	2332918159	VXPUAHVJHZWWBW-JTYHZUIISA-N	605.816	5.670	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1	2105677	GEEMMAFOQCFWSG-HHHXNRCGSA-N	574.519	6.528	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	2542599	VGEAFUIRVOSYTE-DHRITJCHSA-N	518.820	5.651	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557761	DFVVEUITJOKMGC-CCLHPLFOSA-N	554.912	7.340	30	50	KKEA	
CCCC(=O)C1=C(Nc2ccc(NC3=C(C(=O)CCC)C(=O)[C@H](C(=O)OC)C(C)(C)C3)cc2)CC(C)(C)[C@@H](C(=O)OC)C1=O	102942655	QOJVZOOCNMVEBA-VSGBNLITSA-N	608.732	5.333	30	50	KKEA	
O=C(NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150349367	DVEYKCZOFBIPNL-UHFFFAOYSA-N	866.225	8.357	30	50	KKEA	
CCCCCCCN1/C(=C\C=c2c(=O)c(=O)c(=C/C=C3/N(CCCCCCC)c4ccccc4C3(C)C)c(=O)c2=O)C(C)(C)c2ccccc21	150410266	JCWQOOOFEXLNGG-ZVUFBADFSA-N	674.926	6.868	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc2s/c(=N/NS(=O)(=O)c3ccc(S(N)(=O)=O)cc3)n(C)c2c1	150581863	VRJWFDXLKWEQFQ-QOSDPKFLSA-N	716.030	5.783	30	50	KKEA	
CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@H](C)[C@@H]1O	936069348	AFJYYKSVHJGXSN-BCCIAJSASA-N	769.973	6.070	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@]21C	2080785335	YKZBFGQDLNMSMA-QSIAORDFSA-N	585.745	5.068	30	50	KKEA	
COC(=O)C(=O)C1=C(c2ccccc2Br)N(C)C(=O)N(C)[C@H]1c1ccc(Oc2cccc(Br)c2)cc1	2325833598	NUSXNTSXWYRKCK-QHCPKHFHSA-N	614.290	6.196	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(OC)c(Br)c2)cc1	1204243	VMRRYIWFXVRKKD-PIIWDFAUSA-N	566.492	6.314	30	50	KKEA	
N#Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C#N	1852886	DUCLZGCWKNRGMJ-UHFFFAOYSA-N	588.467	8.169	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1	2788538	GKLORYQKVICYHS-CLOONOSVSA-N	500.422	5.935	30	50	KKEA	
CC(C)(C)NC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576243	LPRQMJOAXBSUJI-POYBYMJQSA-N	551.193	5.774	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97970904	FWCQZYLNNMXWRI-HKBQPEDESA-N	554.687	5.437	30	50	KKEA	
COc1cccc2oc(=O)c(/C(C)=N/N=C3/SC(=N\c4ccccc4)/C(=N\c4ccccc4)N3c3ccccc3)cc12	137988755	LDRNNPUXNMSYPG-SQBNOZLOSA-N	571.662	7.595	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150465550	LSQFNIMMUNAZDD-NBXYUPGTSA-N	706.286	8.401	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(Cc1cccc(F)c1)Cc1cccc(F)c1	169817802	MEXZEWDKEVIINO-UHFFFAOYSA-N	584.996	13.119	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@@H]21	245247140	QEYSIYPZLGDOJI-NNAJYLLUSA-N	570.645	6.204	30	50	KKEA	
C=C[C@H]1O[C@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@@H]1C=C[C@@]23CC[C@@H]([C@H](OCOC)C(=O)[C@@H]12)C3(C)C	257359341	ZRTWUOZXCCMCTJ-BQBCXUJVSA-N	614.852	6.160	30	50	KKEA	
C=CCC(C)(C)CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1875294764	WQAWHFVEEAMGSX-BSYIANFGSA-N	509.691	5.223	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	4067943	AABDQTZCKRRKBI-RBTNQOKQSA-N	524.057	6.308	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	9135689	KATBLFBQKURWFP-MUUNZHRXSA-N	520.714	6.392	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9434888	YVBQQIOZDOUOJG-WBBHLRKXSA-N	515.569	6.805	30	50	KKEA	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3cc4ccc(/N=C/c5cc([N+](=O)[O-])ccc5O)cc4nc3c2)c1	12576410	IYNGYVGQHYHIHW-RABJZLPGSA-N	507.462	6.117	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	33355161	PMUDFSVPVBNISF-PIKZIKFNSA-N	532.562	6.714	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1	59626720	BNNZGOLLFMZYMO-ZDUSSCGKSA-N	558.413	6.012	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OCCCC)c(OC)c2)cc1	100679852	FNYVYLMDDWVJKA-MHZLTWQESA-N	622.740	6.778	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(C(F)(F)F)C(F)(F)N2C(F)(F)C(F)(F)N(C(F)(F)[C@@](F)(C(=O)Nc3ccc(OC)cc3)C(F)(F)F)C(F)(F)C2(F)F)cc1	150627850	YWFHWZFZHNROLA-QZTJIDSGSA-N	828.398	7.997	30	50	KKEA	
CC1(C)OB(c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	170018701	QNGUSFKMKLSUKS-UHFFFAOYSA-N	623.217	6.054	30	50	KKEA	in-vitro
C#CCNC(=O)CCCCCN1/C(=C\C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21	238730584	SDCASIAEYVOHMO-UHFFFAOYSA-O	694.896	5.680	30	50	KKEA	
CN(C)c1cccc2c1C(=O)C=C[C@]21[C@H](c2ccccc2)c2ccc(N(C)C)c3c(N(C)C)ccc(c23)[C@@H]1c1ccccc1	239432755	WIJROHVCZXZVRL-NGEWFUIKSA-N	577.772	8.006	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@@H]3CC[C@]21C	253498218	VPZQQMZIGOADDZ-FFFYIWESSA-N	527.709	5.526	30	50	KKEA	
N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1	616582613	IYJSFPQYTFFTKN-PIZYVJEOSA-N	560.308	6.749	30	50	KKEA	
C=CCOC[C@]1(C(=O)N2C[C@@H](Cc3ccccc3)[C@@H](NC(=O)c3nn(-c4ccccc4)cc3OCC=C)C2)CCCN(C(=O)OC(C)(C)C)C1	1776004859	OSLNQNMYTCTQMV-QIEPOHOKSA-N	683.850	5.457	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	1423005	AVSMAZUAQICSRL-AMDXRBSFSA-N	536.694	5.308	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cccc(O)c2)cc1	1461089	RTYGDAVITRRDKH-URAOTHONSA-N	540.616	5.418	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Br)cc1	2061990	RIXJYSLSUUMODO-HOYKHHGWSA-N	514.847	6.417	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc([C@H](C)CC)cc4)c3C#N)c3ccccc3n2)c1	2108330	ADCLXWPUWXARPP-OAQYLSRUSA-N	545.708	8.975	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1	2185566	RTAJDTNBBMIRIQ-JHOBJCJYSA-N	588.498	6.442	30	50	KKEA	
CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191753	YCQSUDSCCJQALK-IZHWHUGBSA-N	542.023	6.088	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cc(OC)c(OC)cc2OC)cc1	2844238	OUTPTHYTWLWKMT-WENCNXQZSA-N	559.615	5.419	30	50	KKEA	
C=CCOc1c(Br)cc(Br)cc1/C=c1/sc2nc3cc(C)c(C)cc3n2c1=O	8443315	OILUXMZKCSGURB-GIJQJNRQSA-N	520.246	5.164	30	50	KKEA	
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1	16713802	FUIZQMMOFKCRBN-QHCPKHFHSA-N	505.442	5.477	30	50	KKEA	
CC[C@H]1CCc2c(sc(/N=C/c3ccc(OC)c(OCc4ccc(F)cc4)c3)c2C(=O)NC2CC2)C1	20562854	NUUJDMHJWCGCJJ-ZEHKQSLBSA-N	506.643	6.633	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccsc2)cc1	59736114	OXODWFAYXKHAFD-WTYVLRPYSA-N	530.646	5.774	30	50	KKEA	
COc1ccccc1C(=O)NC(=S)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1	150392992	KZQUQFWAYHMCDB-UHFFFAOYSA-N	636.386	6.881	30	50	KKEA	
CCOc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(OCC)cc4)C[C@@]3(C#N)[C@H]2c2ccccc2Cl)cc1	245256134	OAVOZJVBOHZUOT-CDSZWMAJSA-N	611.171	6.238	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1	253409552	LZYULQPLERGVTK-UFVRDYMVSA-N	538.552	5.976	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888089048	FDOLKNXDQJCOFQ-PQJAAJMASA-N	692.209	6.578	30	50	KKEA	
C=CCCC[C@H](C(=O)N1CC[C@@](CF)(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)C1)c1ccccc1	1875293721	AHTVABVFXFFPOJ-DODOAAEWSA-N	638.205	6.532	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	2771911	WMLBLQLKRWQXID-GKVSMKOHSA-N	590.898	5.758	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(Br)c1	2923187	ODHUDXNJUNOTKF-DFBJGRDBSA-N	510.428	5.773	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2F)cc1C	9994091	OGVJAERZKWTLJA-OAQYLSRUSA-N	522.554	5.033	30	50	KKEA	
Cc1c(Cc2ccccc2)c(N2CCN(CCOc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	20133360	QLUIYMAVAVFTBE-UHFFFAOYSA-N	501.634	5.459	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@H](c3ccc(C)cc3)CC2=O)N1	59626410	BGSMAGNMSBVXCM-GOGYHYQUSA-N	560.046	5.839	30	50	KKEA	
C=C[C@@](C)(CO[C@H]1CCCCO1)C[C@H]1O[C@@H](Sc2ccccc2)[C@]23[C@H](CC[C@H]2O)CC[C@@H](C)[C@@]13C	71786304	XKEBWYLKXGJFQW-QSADFRNYSA-N	500.745	6.823	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O	95682023	ZXGXTPKJPUDICA-UHFFFAOYSA-N	610.708	8.614	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1O	100853966	ULITWBUPJGNVRI-HSZRJFAPSA-N	506.684	7.981	30	50	KKEA	
O=C(C(/C=N/CCCCCC/N=C/C(=N\Nc1ccccc1)C(=O)c1ccccc1)=N/Nc1ccccc1)c1ccccc1	109542748	JJIYVFSFVYGYFQ-PGCJHLLXSA-N	584.724	7.390	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCCC	150355770	DSNRWDQKZIEDDB-SAKPFLMNSA-N	775.058	11.003	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150476324	HSXAVPDVGAGPRN-HWTUVFLMSA-N	696.678	8.512	30	50	KKEA	
CCc1ccccc1NC1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	245226086	HJXLYWPYPALBPQ-UBCMHRQKSA-N	814.929	5.633	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1COc1ccc(F)cc1F	245240651	RBVUIWVCLSYSBF-FUWRKTSBSA-N	544.642	7.589	30	50	KKEA	
C/C=C1/C(=O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)OCc2ccccc2)[C@@]2(C)CC[C@@H](O)C[C@@H]12	328578369	JKCADEBSFFPQJB-WYPOTTRMSA-N	506.727	6.901	30	50	KKEA	
CC[C@H](C)[C@H](NC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)c1nc2ccccc2[nH]1	824596490	XZDGXAZPYVFKDM-VDSQLLKQSA-N	718.203	6.760	30	50	KKEA	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CC[C@@H](NC(=O)[C@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)C2)ccc1Cl	1875294322	DYKKBMOVWYRPOB-INJOXJOKSA-N	691.678	5.909	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O	720664	IQQYFMUEUBWVGS-BSEYFRJRSA-N	511.441	6.594	30	50	KKEA	biogenic,in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	861403	BIWZWPVGLJSJHO-XDHUDOTRSA-N	512.400	5.001	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	970722	UOTNZHGSFWZXOM-ODIGAKIWSA-N	505.611	5.416	30	50	KKEA	
O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	2584953	PGAWZRIQSZVENJ-WYMPLXKRSA-N	528.211	5.288	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1	2784220	RASWEPGOPYIPKD-PMERELPUSA-N	509.602	5.856	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1C	5919216	BXTXINXLYAHZEE-JOCHJYFZSA-N	536.606	5.127	30	50	KKEA	
C=CCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@@H]2c2ccccc2OCc2cccc(OC)c2)cc1	8432696	YCOPQXCKZFQTPT-PMERELPUSA-N	614.496	6.513	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1	8444368	BHWOUSAPMNWZHY-SSEXGKCCSA-N	533.584	7.312	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccc(-c3ccccc3)cc2)[C@@H](C(=O)C(F)(F)F)N2c3ccc(Cl)cc3C=C[C@@H]21	8863808	SURRITGOIOIUCH-SDHSZQHLSA-N	503.911	6.540	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1C	9994090	KUXHZVGZUWOTPU-QFIPXVFZSA-N	518.591	5.203	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	29747938	IFVRPRCKRJDAKN-WENCNXQZSA-N	599.640	5.635	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O	68151119	VOMKSBFLAZZBOW-UUWRZZSWSA-N	664.907	9.114	30	50	KKEA	in-man
CCSC(=N\c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc(F)cc1	136922019	PZAFNIVIIXWTAI-AUGDJMJMSA-N	537.689	8.636	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150344841	ZZQWQNAZXFNSEP-FRHYERLBSA-N	890.319	10.111	30	50	KKEA	endogenous,in-man
COc1ccc(C(O[C@H]2C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344929	MCGMOFNKNWYGSX-OOLXQKRASA-N	849.922	8.351	30	50	KKEA	
O=C(CSc1ccc(Cl)cc1)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1	150350952	BEUDQAAKMJVUSO-UHFFFAOYSA-N	627.806	8.129	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3cccc(Cl)c3)ccc2O1	150484878	GKZPVEVDUNHMNT-WGQAXHKASA-N	644.989	7.740	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1S(=O)(=O)O	150546552	UEQBBRDAXXHZEH-UHFFFAOYSA-N	722.970	10.000	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccc(Br)cc3)N4)c2C#N)C1	169683096	OZWWIMMXYQWFBR-QOEFQVSFSA-N	606.512	7.642	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	227163580	HNYGVFNSMCPWFM-ZGIBFIJWSA-N	543.620	6.385	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	254816328	GKLODRKAVQZDTM-JUQBWTQSSA-N	597.025	12.929	30	50	KKEA	
COc1cc(/C=C2/C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc(OC)c1OC	2325899172	RRGBEQKTAGMODW-DLKWTPOCSA-N	794.949	7.075	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc3c(cc2Br)OCO3)cc1	1129926	FUKDUHQIGAJSOT-XMMPIXPASA-N	539.426	5.429	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2757494	YRQUUYHOXSNCGC-IQGLISFBSA-N	500.422	5.935	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2758139	SOJNPCIBXKWFFA-LYZGTLIUSA-N	508.058	6.688	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc2cccc(OC)c2o1	2861080	AVTYWQMWGFDTOC-UHFFFAOYSA-N	522.936	6.289	30	50	KKEA	
N#Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)CCCCC3)cc2)cc1C#N	4577173	KTMPZZDBUCFOLY-UHFFFAOYSA-N	520.592	8.008	30	50	KKEA	
Cc1ccccc1Nc1nc(N/N=C\c2c3ccccc3cc3ccccc23)nc(Nc2ccc([N+](=O)[O-])cc2)n1	8402499	CUUUXRGNBGGZEK-MZFJOGFUSA-N	540.587	7.328	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1	8425096	XFCWMUFGAQYFEK-UMSFTDKQSA-N	578.543	9.368	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	12413057	PBBRGZRGOTWYMG-UZINWLIJSA-N	516.575	5.367	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100553079	RAWDPXMZHWCKKX-DICHSLLOSA-N	537.656	6.589	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	100701908	WETNXAMQZXEENV-OAQYLSRUSA-N	577.877	8.793	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(N/N=C(/CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	102298370	AVJVOXIFUAPKKB-LSWMGQQCSA-N	550.792	7.521	30	50	KKEA	
O=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)ON1C(=O)CCC1=O	150353273	DLEHONFUGNNFOG-UHFFFAOYSA-N	695.322	7.346	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150445084	YYWQOSSROGXSSI-ZSTRNPGISA-N	639.129	7.487	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc(Br)c1O	150460509	XUHBUAZGIZRTQC-WTPDXTQDSA-N	627.900	6.376	30	50	KKEA	
CCCCCCCCCCCCCCOB(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC	195762012	WTBVYJWHTHPPKB-UHFFFAOYSA-N	650.967	15.124	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	229971252	ZACVYXWOPHVPDR-KSNOWIBYSA-N	558.458	5.716	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1	230033854	SCIJCACZXIIDNH-NQHRYMMQSA-N	622.099	5.837	30	50	KKEA	
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)N4CCOCC4)CC[C@]3(C)CC[C@]21C	245297274	SJUQBTKRFGXBGO-ZNINWQAASA-N	539.801	6.187	30	50	KKEA	biogenic
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]21C	253501601	MGUKBGMXAHYHQC-COCLOFAXSA-N	546.708	5.061	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)c(O)c1	299888563	OHHICQPUQDFJLP-UHFFFAOYSA-N	525.690	9.883	30	50	KKEA	
C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C/C1=N/N=C1/C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H](O)[C@]4(C)CC[C@H]3[C@@]2(C)C[C@@H]1C	1857525066	BQDZMZRUXNFTQT-DBQVZFDFSA-N	604.964	9.083	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	1857526102	KQKIBPHENIYGEF-YCPHXUDHSA-N	741.990	5.238	30	50	KKEA	
Cc1cccc(C)c1NC(=O)[C@H](c1nccnc1C)N(C(=O)c1cc(-c2ccc(C#N)cc2F)on1)[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1	2325851445	ZVICDWWLNVNNRV-UKJJDJLKSA-N	681.769	6.678	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	707868	SCAWVRBZXJCQEC-PIKZIKFNSA-N	538.040	5.977	30	50	KKEA	
O=S(=O)(c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	2171878	BEPVJIBHXRZYAZ-IHXWQEJPSA-N	562.305	8.634	30	50	KKEA	
CCCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1	4016067	FVSDJPACEHXABM-RUZDIDTESA-N	650.676	9.115	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	4065064	OKXGTSMGTRALDT-WNSROMTISA-N	532.640	7.262	30	50	KKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	16977154	MOBCATQFZRZFEZ-GDLZYMKVSA-N	513.594	7.188	30	50	KKEA	
N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCCC2	18172555	SILNUZXUQBRURB-UHFFFAOYSA-N	502.449	7.080	30	50	KKEA	
CCCCCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCCCCCC)Sc2ccccc21	60272579	DSXXALXLDWUGPK-UHFFFAOYSA-N	505.817	9.597	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	100304420	IGKWQNBUDQUOJB-YTTGMZPUSA-N	554.921	9.550	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	100309575	WPXCYCTVMORDCF-UHFFFAOYSA-N	622.925	6.373	30	50	KKEA	in-vitro
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100677292	YCFSLPJJEAMVOS-MHZLTWQESA-N	606.741	7.159	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	150354275	XVZKEWCRXPFBME-IIEAYGHVSA-N	797.259	15.309	30	50	KKEA	endogenous,in-man
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509467	XHSQOFXPJDAERL-WKRVVKTRSA-N	648.550	6.676	30	50	KKEA	
F/C(I)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150582368	CNVIZYKCNXLGGZ-UPHRSURJSA-N	607.976	7.539	30	50	KKEA	
C=C([C@H](CO)[C@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831813	UUFNETIPIFQGMF-VPNKYWDSSA-N	653.656	7.037	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc1OCCc1ccc2c(c1)CCO2	824739380	CCQTZIPWHYDOLI-USRDKDBJSA-N	728.154	5.558	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1772491617	MYXARPZDZKVPTQ-MYLBEOGESA-N	528.862	10.808	30	50	KKEA	
CCn1cc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2CCCc2nc(C)cs2)cn1	1875353531	WTPAFUZRTREJEW-FGLMDZQVSA-N	561.531	5.024	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	853910	JPJGDYMZWKMZAG-PSLXWICFSA-N	530.802	5.366	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cnc3ccccc3n2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1088148	ONYGMHGHIJVWRP-IIMAJNMQSA-N	501.590	5.334	30	50	KKEA	
COc1cc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1429728	SROZFCAYWDOCNE-IBGZPJMESA-N	520.651	5.832	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2061985	RHGXARMWCLVIED-ZTOMLWHTSA-N	516.012	6.627	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	2108414	RBDPIRSPAIFZCO-AREMUKBSSA-N	588.926	6.857	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2)cc1	4044940	YPHQABTZFTWPLO-KBKYJPHKSA-N	589.248	5.506	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	5918999	PDAYZJYLJWAXEU-HSZRJFAPSA-N	566.632	5.135	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398548	ROLLXNBRPZKSBC-UHFFFAOYSA-N	506.801	7.577	30	50	KKEA	
C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	8424811	LWVQKLSGQCWQNY-VLOXRPPESA-N	652.792	5.542	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	8437575	SIEDNCDNGMIKST-IYEJTHTFSA-O	747.116	12.273	30	50	KKEA	in-vitro
O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1	33354622	BWCMBOQCWPCYIR-BQPAJTCCSA-N	608.892	6.820	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H]3c2ccc(C)cc2)cc1	53359693	BZWSAHKQUOCUFU-CAQRMWTPSA-N	583.515	8.525	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	59706314	NQNFBJVDSBFERH-HMILPKGGSA-N	614.964	7.444	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(Br)c2)nc1C	100677206	MMHQBFWGURWTBX-LJQANCHMSA-N	559.413	5.621	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150344273	QFVBKJOYLFHVKV-DZPOHDDMSA-N	931.481	18.538	30	50	KKEA	endogenous,in-man
CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c3ccc4c(B5OC(C)(C)C(C)(C)O5)cc(B5OC(C)(C)C(C)(C)O5)c5ccc2c3c54)OC1(C)C	200764511	LVHDPHZXHAGSPT-UHFFFAOYSA-N	706.112	5.781	30	50	KKEA	
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N=C/N5CCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C	245253608	JEGGQYICWGMXOZ-IFCJFCANSA-N	834.964	5.602	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc([N+](=O)[O-])cc1	786615	QTXZYKWLHDHASC-UHFFFAOYSA-N	531.605	6.583	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	1003448	WKKKBWRMORZDQH-GDJIYFAZSA-N	501.970	6.559	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(OC)c2OC)cc1	2757715	YJEVDXZTJKHYER-IPBJYNAHSA-N	569.654	5.696	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC	2771775	SHNSKOAMUYIQTO-DCFHFQCYSA-N	507.652	5.362	30	50	KKEA	
O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2	4080478	MPBMMLRCOQIGOS-NHRFMIRVSA-N	516.597	6.974	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)c(C)c1	5919094	NDRQCXFLXLLRHD-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccsc2)cc1OC	9599413	ITWIHCVXYVAJDI-KMRXNPHXSA-N	514.647	6.074	30	50	KKEA	
C=CCc1ccc(OCc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)c(OC)c1	13961606	CZKCBCBSBUYEID-UHFFFAOYSA-N	500.517	5.577	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	18191544	TYNYMHSRRVTGBZ-SMSORMJASA-N	553.615	5.921	30	50	KKEA	
O=[N+]([O-])c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	33353665	XKUDWCLHZGFSNR-UHFFFAOYSA-N	549.228	5.267	30	50	KKEA	biogenic
C=C(C)C(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681744	RPDBRTLKDYJCCE-ZCFIWIBFSA-N	512.209	5.231	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97950743	ZQVVRJGDVCIAFK-NRFANRHFSA-N	518.784	8.919	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150441783	HIQIBUARVMFXSE-NBXYUPGTSA-N	682.223	8.013	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(C[C@@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226074209	YWLABHUOLCHSHL-XZJHWRHTSA-N	590.771	8.963	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC	229947484	GBVIOVMRLAXHNM-COLOXBMXSA-N	588.520	5.612	30	50	KKEA	
C=CCOc1ccc([C@]2(O)NC(=S)N[C@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@]2(O)C(F)(F)F)cc1	238899409	GHXXSKXJBNWWDS-YMPZKCBVSA-N	559.393	5.476	30	50	KKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	239433745	YKCYCQSFKWWXPA-GTTLOXGBSA-N	507.715	6.842	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	245228817	GBJXNJYFFXVPQP-DIKHQHBXSA-N	658.578	7.742	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O	253501903	KQKIBPHENIYGEF-QZMRXDHASA-N	741.990	5.238	30	50	KKEA	
COc1ccc2[nH]cc(CCNC(=O)C[C@@H](C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c3ccc(O)c(OC)c3)c2c1	824758554	SIANUXCNGWBTAC-HNAARTIWSA-N	705.160	5.829	30	50	KKEA	biogenic
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O	720660	IQQYFMUEUBWVGS-SHACYNPGSA-N	511.441	6.594	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21	2597789	ZBHSWLQVOGLLRC-UHFFFAOYSA-N	546.520	8.017	30	50	KKEA	
CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1OC	101124681	FFMOCDDFFXMXNN-WLUIYZDRSA-N	513.681	6.462	30	50	KKEA	
Cc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1C	150397232	WCSJXLRHKBVZDF-UHFFFAOYSA-N	634.414	7.489	30	50	KKEA	
C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C	169982863	NFPHHILIHCJTPA-UHFFFAOYSA-N	593.177	11.580	30	50	KKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)c5oncc5C[C@]34C)[C@H]2C1	239433746	YKCYCQSFKWWXPA-HKAUVNTISA-N	507.715	6.842	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1	245228785	FNECHBRPZNHWQK-ZQBSIFDSSA-N	589.688	6.435	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CCCCCC	1501016495	XMJNEOHBOWKSJE-LIVOIKKVSA-N	703.983	10.352	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772491758	IOMFTBLAJCYZSH-YMENPCSBSA-N	612.936	9.623	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CC[C@@H](NC(=O)[C@@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)C2)ccc1Cl	1875294321	DYKKBMOVWYRPOB-HPMVVLTCSA-N	691.678	5.909	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Br)OCO3)cc1	630902	NUVKTOXRCOATKA-JWIGPWBQSA-N	519.395	6.166	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	1117449	QNFXMBWLOOPVRZ-CQSZACIVSA-N	538.888	5.955	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)sc2c1CCCC2	1424260	YYGWCTJLVMLMAB-VWLOTQADSA-N	562.688	5.775	30	50	KKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(CC(C)C)cc4)nc4ccccc34)c2C#N)cc1	2108085	HQRXKYGAMRLQIK-QHCPKHFHSA-N	557.763	9.775	30	50	KKEA	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2529686	VINJTISQCSTTBR-BRJLIKDPSA-N	513.786	5.187	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Br)sc2c1CCCC2	8397165	XKIIUYJDNZGDBB-UHFFFAOYSA-N	625.268	7.004	30	50	KKEA	
C=CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	9761116	UTNWJISSFROKAO-UHFFFAOYSA-N	520.633	5.027	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O	27547373	XDDXGSYDXPVMMS-QHCPKHFHSA-N	500.517	5.662	30	50	KKEA	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O	42919868	GEZHEQNLKAOMCA-QGGWTAHSSA-N	628.762	7.239	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	59706235	QILMNIQOKVFMDD-UVMFRMCBSA-N	611.691	6.003	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	100552001	SENXPGNKPBIHRC-GTYOFVGBSA-N	574.073	6.428	30	50	KKEA	
O=C(/N=N/C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150361909	DYPPJKHPJMGHKW-QJGAVIKSSA-N	838.274	10.750	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1	150435702	CVRCQYXBOWAUFY-PCXKHGAYSA-N	662.764	7.622	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150462754	MBJLCGGBLNTLAV-NNZNMFTDSA-N	706.286	8.401	30	50	KKEA	
CCCCCCCC[Si]1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	170021824	QLOFNQWFMMGWBX-UHFFFAOYSA-N	658.658	8.549	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1cccc(C(F)(F)F)c1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	217672386	BAGMIDNHTXPJLG-SWYRRKHMSA-N	584.572	6.386	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(OC(C)=O)c(OC(C)=O)c6)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253522784	RLTNPSUYHTVNOC-QVZWHUDRSA-N	730.983	9.683	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1	672320	SYUCUYJSRZXWJT-QCBOHVIISA-N	560.650	6.927	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461080	VLFWGPCPJUMCRI-HEIROHQZSA-N	568.670	6.117	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc3c(c2)OCO3)cc1	2026073	RFCLQVBUSCFZLL-YUYWZBKDSA-N	517.625	7.815	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(Br)ccc1O	2858573	ZIYWXKYAGRMNEW-UHFFFAOYSA-N	530.473	5.142	30	50	KKEA	
N#C[C@]1(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	4531592	PKQURABDFALHKK-TXTSNRKZSA-N	637.006	9.766	30	50	KKEA	
N#Cc1c(N)nc2c(sc3nc(C(F)(F)F)cc(-c4cccs4)c32)c1-c1ccc(Cl)cc1Cl	53277360	BVCQDEJDTJFJPN-UHFFFAOYSA-N	521.376	8.019	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97974370	ZGJUDTLSWZPIDW-MVFNBKNKSA-N	730.799	6.511	30	50	KKEA	
O=C(Oc1ccccc1)c1ccc(OC(F)=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F)cc1	97976927	NWRVRYHRTBABAE-UHFFFAOYSA-N	558.290	7.947	30	50	KKEA	
Clc1ccc(COc2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)cc2)c(Cl)c1	100440141	LPDDAJNOUUYKDX-OCSSWDANSA-N	550.450	5.784	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OCCC)cc2)cc1	100680297	DYHKJSMVLKHGAG-RUZDIDTESA-N	578.687	6.379	30	50	KKEA	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150445483	OTHZNQOVQVMABW-VGZNNGDKSA-N	635.767	7.332	30	50	KKEA	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1Cn1nc(C)cc1C	205930474	DOOUOMORGSBZJJ-MXVLDECFSA-N	514.710	6.443	30	50	KKEA	
O=C(O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)O)cc3)c(C#Cc3ccc(C(=O)O)cc3)cc2C#Cc2ccc(C(=O)O)cc2)cc1	224530697	ZSYPSFRZIAVNTF-UHFFFAOYSA-N	654.630	6.079	30	50	KKEA	
Cc1ccccc1[C@@H]1[C@@]2(C#N)CN(Cc3ccccc3)C[C@@]1(C#N)C1=NCN(Cc3ccccc3)CN1C2=S	226624247	KRKRQSMAFXYESV-AVXDPSIRSA-N	530.701	5.087	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253533508	LXJJPMRXQSENFL-DYSVCYKYSA-N	590.849	6.962	30	50	KKEA	biogenic
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	5919153	YENSGDCFDIQIDN-XMMPIXPASA-N	564.660	5.907	30	50	KKEA	
C[n+]1cc(/N=C(\O)c2ccc3ccc4ccc(/C(O)=N/c5cc6ccccc6[n+](C)c5)nc4c3n2)cc2ccccc21	29047404	CTOLNXAGCUTHBW-UHFFFAOYSA-P	550.622	6.011	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	33355648	GMCUHKJVWDYORJ-WXTAPIANSA-N	546.601	5.476	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1Br)C(Cl)(Cl)Cl	97950885	KSMZVEPOZOTQNP-NRFANRHFSA-N	528.790	8.375	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(F)cc2)cc1	100679594	JXDUTKNCZVBARK-JOCHJYFZSA-N	538.597	5.729	30	50	KKEA	
FC(F)(F)C1=C(C(F)(F)F)[C@@H]2C=C3CCC4=C[C@@H]5C(=C[C@@H]4C(C(F)(F)F)=C5C(F)(F)F)CCC2=C[C@@H]31	101013448	NFKBLCPEAKBBPE-GEEKYZPCSA-N	532.368	8.628	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@@H]3N=Nc3ccc(O)cc3Cl)c2)C1=O	254764560	MBZDNWOFYBFREC-FEJAXNNGSA-N	893.184	14.115	30	50	KKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888088654	KKPBQVCZGOEBOA-GDYMCRPWSA-N	629.146	7.178	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](OC(C)=O)C[C@H]5OC(C)=O)[C@H]12	1772820200	PUJKRJBNTXQYSO-FPVDWVFPSA-N	526.802	8.137	30	50	KKEA	
C#Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C(=O)N2Cc2cnn(CCOC)c2)c1	1875351508	YXJRQPNVHUPWLE-WJTDQSPTSA-N	590.920	5.632	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc(OC)c2OC)cc1	801114	SADVFWXDYIBPGF-QXNWPYRLSA-N	553.655	5.860	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Oc3ccccc3)cc2)nc2scc(-c3ccc(C)c(C)c3)c2c1=O	2680119	WYLSCGOIZBWPNN-UHFFFAOYSA-N	538.694	7.695	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	2926358	JWCPNUPUQPJQTG-NLFFAJNJSA-N	526.496	6.107	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4112683	IMTZAABVRCJMTN-WBBHLRKXSA-N	529.677	6.722	30	50	KKEA	
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c4)c3n2)cc1	8454748	RJDGTLBKKUXJIO-UHFFFAOYSA-N	606.445	7.115	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9984003	DJEOUOJQARWCCR-CLOONOSVSA-N	501.677	6.174	30	50	KKEA	
COc1ccc(NC(=O)[C@H]2CC(=O)N(CCOC34CC5CC(CC(C5)C3)C4)/C(=N\c3ccccc3)S2)cc1	12420935	OUAJFKONZHOMMU-YCCIPTCISA-N	533.694	5.641	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	33355158	PMUDFSVPVBNISF-KMRXNPHXSA-N	532.562	6.714	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCCCCCCCCCCC	97972494	CJNCGLSWHABGOT-KXQOOQHDSA-O	751.129	11.960	30	50	KKEA	in-vitro
Cc1c(/N=C/c2ccc(O[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc2)c(=O)n(-c2ccccc2)n1C	100083387	AUYPCOWVUXJHRC-PKEXHZLISA-N	537.875	5.472	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2cccc(F)c2)nc1C	100681048	BZMOVZCYIHMLOW-QHCPKHFHSA-N	550.608	5.895	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1OC	150345164	ONGVTTDOFMMHAG-KXBQFYOSSA-N	656.764	5.650	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)OC(=O)CCCCCCCCCCCCCCC	150345518	QEYOOCBITXGEAT-VZUYHUTRSA-N	925.264	12.735	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	150445111	QNKVXJFXHSPHSA-SZYGQJGOSA-N	660.748	7.934	30	50	KKEA	
C(#CC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)c1	150607825	PIUVIIXXMKRENM-UHFFFAOYSA-N	877.143	14.845	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC=C)c(C)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150626113	SGWSWIKHSNXVJK-YUEMOGKHSA-N	658.780	5.699	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(Cc1ccccc1F)Cc1ccccc1F	169817486	NZQQHWFGIHQISI-UHFFFAOYSA-N	584.996	13.119	30	50	KKEA	
C=C[C@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H]1C[C@H](O)[C@@]2(OCOCC[Si](C)(C)C)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C	169835587	QQXYAWAVGJMFCG-ICRNMGLNSA-N	967.323	9.461	30	50	KKEA	
Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12	231558920	PNYRDVBFYVDJJI-UHFFFAOYSA-N	574.773	5.526	30	50	KKEA	in-vitro
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253506195	QTZICMUAXVGJBF-SNHZSZIKSA-N	598.865	8.072	30	50	KKEA	biogenic
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261517071	DCGHXGQTWWDGTQ-GZWNTUPJSA-N	795.001	7.110	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc(O)c2)cc1	1461090	RTYGDAVITRRDKH-JRPXNJEYSA-N	540.616	5.418	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2771912	WMLBLQLKRWQXID-SSOJOUAXSA-N	590.898	5.758	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2ccc(Cl)cc2)nc1C	5355234	ZODDBSSJTXWHFG-OAQYLSRUSA-N	541.025	5.772	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	100558084	OBICSDQEKAZEQJ-GPNASLBKSA-N	569.654	5.783	30	50	KKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN([C@H](c2ccccc2)c2ccccc2Cl)CC1	100736027	UKPMASWXOVSXOJ-PSXMRANNSA-N	604.242	9.136	30	50	KKEA	
Ic1ccccc1/N=C/c1cc(/C=N/c2ccccc2I)cc(/C=N/c2ccccc2I)c1	150662110	IEDPEHLVTCVQIF-HZAPWMNRSA-N	765.174	8.752	30	50	KKEA	
CCCCCCCC[C@H]1[C@@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)[C@@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)CC[C@H]1CCCCCC	205429562	GRQBQBFHMNSGNT-FEYXMYEISA-N	861.258	14.992	30	50	KKEA	
COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5C/C(=C\c6ccc(OC)cc6)C(=O)[C@@]5(C)CC[C@H]43)CC2=O)cc1	257348452	FQRTUJCNHYPFII-PQQLKHSJSA-N	524.701	7.572	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(OC)c(Br)c2)cc1	1204251	VMRRYIWFXVRKKD-WTYVLRPYSA-N	566.492	6.314	30	50	KKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OC)cc1	4360396	UYKKDMUSDZIDIS-OGLMXYFKSA-N	512.031	6.067	30	50	KKEA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2Cl)cc1	4365566	KZMRYBLIGYQPPP-UHFFFAOYSA-O	704.290	7.461	30	50	KKEA	in-vitro
N#CC1(C#N)[C@H](c2ccc(-c3ccccc3)cc2)[C@H](C(=O)C(F)(F)F)N2c3ccc(Cl)cc3C=C[C@@H]21	8863802	SURRITGOIOIUCH-UBFVSLLYSA-N	503.911	6.540	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	85552672	VVEBTVMJPTZDHO-FVLXJHNRSA-N	881.421	17.649	30	50	KKEA	endogenous,in-man
Cc1[nH]c2ccc(Br)cc2c1CC/N=C(/c1ccc(Cl)cc1)C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O	150348886	SSGJOJGCBSFQCC-OXKNFPIISA-N	653.964	7.740	30	50	KKEA	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150469606	ZOWUBCWHELYFQW-IKZPYDRGSA-N	652.625	8.210	30	50	KKEA	
OC1(CC#CC[N@+]2(Cc3ccccc3Cl)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	245246176	JQYUFEUVWGYAJH-WMELESEDSA-N	505.081	7.154	30	50	KKEA	
C=C([C@@H]1C[C@@H](C[C@H](C)CC/C=C(/C)COCc2ccc(OC)cc2)OC1=O)[Sn](C)(C)C	1501069188	WISNYOOQFRHHPM-WQWGZQQNSA-N	535.313	6.330	30	50	KKEA	
C=C(CC[C@@H](C(=O)O)[C@@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OCC)C3=CC[C@]12C)C(C)C	1772820485	RKZGUCXRSIGYMA-IKZMQYCMSA-N	526.758	7.275	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	708004	KAHLZJAREMAVNQ-DCFHFQCYSA-N	502.567	5.451	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(Cl)cc4Cl)c3C#N)c3ccccc3n2)c1	2108378	XCCFTANPBGMXHI-UHFFFAOYSA-N	558.490	8.768	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OCc1cccc(F)c1	2756181	GPAWBMXIYJMXBG-VWLOTQADSA-N	542.445	6.334	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1	2774618	PZVNRLFAXIEVKY-FNZWTVRRSA-N	512.071	6.007	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925452	OHCIXQKIBLKSTK-KPURRNSFSA-N	543.019	6.396	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Br)cc2)cc1	8440516	ZTXAKGRTQNUERN-FQEVSTJZSA-N	528.428	5.571	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1	100681198	FXPBHXYOZGRCFB-PMERELPUSA-N	537.612	6.816	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OC[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C	118918039	KWQNFBDQIWUYNL-BZRZOKCJSA-N	500.808	9.884	30	50	KKEA	
Fc1c(F)c(F)c([Si](/C=C\c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	195820009	NBYSUIZPGDUCAP-SREVYHEPSA-N	632.398	6.496	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1/CCC[C@]2(C)C[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)C[C@@H]12	248274636	RNSFJPLUMBHVCW-QWXBMBRBSA-N	590.761	9.322	30	50	KKEA	biogenic
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N[C@H]2CN(C(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C[C@H]2OC)c1	1875294493	UDMYTCDEJRKTFW-DGBOZFPNSA-N	748.865	6.026	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(O)c(OC)c2)sc2c1CCCC2	1423043	VAYYCQRFUPBYDG-XMMPIXPASA-N	536.650	5.124	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)OC2=C(C(=O)C[C@H](c4ccc(OC)cc4)C2)C3c2ccc(OC)c(OC)c2)cc1	1904987	ZZCRFSRWDJCLQI-ZEQRLZLVSA-N	566.650	6.636	30	50	KKEA	biogenic
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2771914	WMLBLQLKRWQXID-CRICUBBOSA-N	590.898	5.758	30	50	KKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1	2773515	BEDIJSJYCSLLGG-SFHVURJKSA-N	505.643	8.478	30	50	KKEA	
CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	22816725	VIQCGTZFEYDQMR-UHFFFAOYSA-N	591.784	8.000	30	50	KKEA	world
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC/C=C/c1c2ccccc2cc2ccccc12	64859624	HMEXREVDGZSXDA-YYOCMJKUSA-N	656.008	11.612	30	50	KKEA	in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(OCc3ccccc3)cc2)cc1	100575957	MFNKFIPQRKPHSU-QRRWFCJLSA-N	563.694	7.122	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC	150340070	KCVWRCXEUJUXIG-UHFFFAOYSA-N	975.663	21.110	30	50	KKEA	endogenous,in-man
CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(N(CC)Cc4ccc(S(=O)(=O)O)cc4)cc3C)cc2)cc1	150340163	JFVHEXPNXJSOGJ-UHFFFAOYSA-O	833.065	9.649	30	50	KKEA	in-vitro
Oc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	150352553	ZHHAAYTUJBWLCG-YCPBAFNGSA-N	635.026	7.467	30	50	KKEA	
O=S1(=O)NS(=O)(=O)c2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c1c(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)cc1ccccc21	150370661	DFXCMPXSCANWFA-UHFFFAOYSA-N	819.645	11.050	30	50	KKEA	
C[Si](C)(C)C#Cc1cc(C#C[Si](C)(C)C)c2ccc3c(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c4ccc1c2c43	196167089	BWAJBGHVRXIVFZ-UHFFFAOYSA-N	587.076	9.500	30	50	KKEA	
CC(=O)C1=C(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)S[C@@H]2C[C@@H](C(C)(C)C)CC[C@@H]12	229896793	WBJBIUBQWVNGAH-VTMWORFUSA-N	644.577	7.127	30	50	KKEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1	253531297	VIEYZFXQTPXFTM-OQJXVNGXSA-N	549.708	5.019	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	263585085	DXSPEPKHQCMJID-YZYFAYFQSA-N	521.569	5.723	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCc2csc(C)n2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596459	SYOVBYFSGVEBAB-GYWMCOKGSA-N	643.114	5.062	30	50	KKEA	biogenic
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1C	2303825	FNFZIHGSLWFHIY-LTXUPPABSA-N	514.651	5.492	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	2542095	OQTVPCVCRANXLT-OAQYLSRUSA-N	505.334	6.075	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc(Br)ccc1O	2855076	MPJXESFOQZUSTC-UHFFFAOYSA-N	528.457	5.454	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(F)cc2)c(C)c1	5357315	HRKZQJUARKGBLA-JOCHJYFZSA-N	536.581	5.423	30	50	KKEA	
O=Cc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	100496839	KOLANEVLEDPTQG-UHFFFAOYSA-N	582.250	7.668	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@@]2(F)[C@@](F)(C1(F)F)C(F)(F)C(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]21F	150340034	QKENRHXGDUPTEM-GNSDDBTRSA-N	624.106	7.213	30	50	KKEA	in-vitro
COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344963	MIFWXTKVFNHIDG-SIYBRXOCSA-N	873.948	8.934	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nsc1SCC(=O)Nc1c(Br)cc(Br)cc1Br	150354769	UZCNQDQYFCQYBE-UHFFFAOYSA-N	913.951	9.051	30	50	KKEA	
COc1ccc([C@@H](CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2c[nH]c3ccccc23)cc1	253400904	FFDWFYKAHJNHCB-VCORQIIBSA-N	592.648	5.480	30	50	KKEA	biogenic
Brc1cccc(C=Nc2ccc(Oc3ccc(N=Cc4cccc(Br)c4)cc3)cc2)c1	254646592	VCWMABGFKIROEZ-UHFFFAOYSA-N	534.251	8.505	30	50	KKEA	
COc1ccc(CCOc2ccc([C@@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(O)nc(=O)n4C)cc2OC)cc1	824668707	AVZVCTAFBUBEAH-NHNKNOHYSA-N	730.170	5.230	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)CO[P@](=O)(O)OCCN	1501016274	DALBPRHGCHKREH-IBTAXAMTSA-N	903.218	9.314	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCC	1501017299	MBKBHFOACJJHAN-GTQKJTMESA-N	567.940	8.924	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	1772491885	VPPBYLVCVQXCGD-YZZVOWSYSA-N	560.703	5.378	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	2108679	NAAMGPQBKPTQHD-HSZRJFAPSA-N	529.992	5.557	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	2774609	QUCWCBKAUKTGGF-YUDQIZAISA-N	528.048	6.496	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	2774622	XQNJTGVIKZTDHF-QYBDOPJKSA-N	554.437	5.119	30	50	KKEA	
O=C(O)c1cccnc1S[C@H]1CC(=O)N(c2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)C1=O	2842041	MQERBWLDGKAAKJ-LBPRGKRZSA-N	528.427	5.087	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	4112740	CKZDZDODDIJRTB-QYBDOPJKSA-N	576.542	6.756	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	12416288	MCZIIRXCDILBES-WGDIFIGCSA-N	521.038	6.116	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1	14140479	NJLPYJKKKSBCSK-WDCKUFQWSA-N	601.765	8.440	30	50	KKEA	
COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1	59771824	XWKIEVKCDVUGSL-UHFFFAOYSA-N	531.406	5.633	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	97966884	IHDSABODTUKACD-WJOKGBTCSA-N	572.702	5.901	30	50	KKEA	
CCCCCCCCNC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	100045916	GVNXTSFNUSLHNK-JQWIXIFHSA-N	607.301	7.336	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O	100858605	QKNCXJBBBPCOHP-UHFFFAOYSA-N	519.748	7.783	30	50	KKEA	
O=C(NC(=S)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1	150401082	QAIPXZYRRAYKSU-UHFFFAOYSA-N	712.484	8.451	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1	150463210	RFPIPEUKSBZXFL-YELMDPSYSA-N	641.815	7.658	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150475835	LAOGLNRQSDBICE-LOTNQUKISA-N	740.731	9.055	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2OC)cc1	801125	QCLBTILWSZSRMP-DLLPINGYSA-N	523.629	5.851	30	50	KKEA	
CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2542762	YPAMTOLCAJOMKY-MZJWZYIUSA-N	502.423	6.240	30	50	KKEA	
COc1ccc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1COCC(F)(F)C(F)F	2747938	BQNXJFQSTKHZES-QGZVFWFLSA-N	537.457	5.903	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	2757450	TWVXWXWWTBLVCL-LGGPFLRQSA-N	560.046	6.038	30	50	KKEA	
CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2ccc(OC(F)F)c(OC)c2)s1	2806894	YENYTDTWLCIDSU-MRXNPFEDSA-N	500.449	5.226	30	50	KKEA	
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@@H](O)CS(=O)(=O)Cc3ccc(Cl)cc3)n2)cc1	8589858	MAVKJXJLJAJORW-XMMPIXPASA-N	565.116	6.017	30	50	KKEA	aggregator
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1	9123689	SLGPIHUOXWEWRG-OAQYLSRUSA-N	511.386	6.395	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCOC)C2=O)cc1C	34107883	KKKKMKLMGJPGET-JJIBRWJFSA-N	505.665	5.650	30	50	KKEA	
CC(C)(C)NC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576248	LPRQMJOAXBSUJI-HTRCEHHLSA-N	551.193	5.774	30	50	KKEA	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc(Cl)c(Cl)c3)N(c3ccccc3)C1=O)S2	100505231	XTNUJTWOWZMOBO-QNCBELBMSA-N	514.459	7.181	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	102999956	WLKBILRAZKDMOT-IBGZPJMESA-N	583.375	8.379	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	136605915	IGKWQNBUDQUOJB-JGCGQSQUSA-N	554.921	9.550	30	50	KKEA	
COc1cc(/C=C2\CCC/C(=C\c3cc(I)c(OC(C)=O)c(OC)c3)C2=O)cc(I)c1OC(C)=O	150426549	ZLUARQYRCQKCJM-GCBPPVMSSA-N	702.279	5.984	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1	150435465	WCLVVDIDEIZFQI-MFWFGDGVSA-N	705.858	8.066	30	50	KKEA	
COc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1cccc(C)c1	239203482	SLGQCMTVVDWISU-UMSFTDKQSA-N	604.728	5.882	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C[C@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O	253503835	YABINOWRXLPITN-HGQBAYISSA-N	573.734	5.231	30	50	KKEA	
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc(OC)c(OC)c3OC)C5=O)cc2c1	253623875	RQCFYJFELVORJJ-BBMHEYIBSA-N	555.539	5.032	30	50	KKEA	
C#CCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(O)nc(N=C(O)C(C)C)nc21	328577983	AGWGPRXHCUPJJO-VCGWOZLGSA-N	893.979	8.379	30	50	KKEA	
CCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCC)s3)c3nsnc23)s1	504217026	CPPGJRXHRGQCHC-UHFFFAOYSA-N	524.865	10.954	30	50	KKEA	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1	1857800037	XEMJZADCZXHMHC-MHZLTWQESA-N	568.143	6.070	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	651863	NZCWIURWNILULK-ZTOMLWHTSA-N	514.021	6.454	30	50	KKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)C(F)(F)F)c1ccccc1N2	681834	BRHZQUUPHVDNJY-NSYGIPOTSA-N	541.913	6.711	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2coc3ccccc3c2=O)cc1	1152099	GZGHGWNTPDSGEM-WRONEBCDSA-N	553.636	5.968	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1	2578205	MTDFAQMVAAXDCU-UHFFFAOYSA-N	514.065	8.416	30	50	KKEA	
C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1ccc(Br)cc1	2867074	QHBVRYULYDAKAV-UHFFFAOYSA-N	539.377	5.402	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(Cl)c2)c(C)c1	5357387	LMMOMRWOZMBOFO-OAQYLSRUSA-N	539.009	5.548	30	50	KKEA	
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nc(-c4ccccc4)cs2)C3=O)C1	12148947	SEJFPNUTJBBBTA-JOCHJYFZSA-N	526.662	5.023	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	59603503	SVMRZKVVXFLINA-AWEZNQCLSA-N	549.440	5.209	30	50	KKEA	
CCCN1C/C(=C\c2cccc(I)c2)C(=O)/C(=C/c2cccc(I)c2)C1	59640945	DKTXQQWQLLQWDB-XOBNHNQQSA-N	569.224	5.658	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	100669861	IVDAAGASUPHWJY-DEOSSOPVSA-N	544.570	5.974	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cc(C(=O)OC)ccc1O	150386767	PGWVCCWZVGUCTL-FHMYWXTCSA-N	791.968	9.408	30	50	KKEA	
CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCC	150560997	GPWHCUUIQMGELX-SGZUMCNSSA-O	731.029	10.796	30	50	KKEA	in-vitro
N#C[C@@H]1[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3cc(I)ccc3N12	245238616	WMKOBBDOOLIQTJ-QUUPDEESSA-N	527.365	5.575	30	50	KKEA	
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccc(OC)cc12)C3=O	263585806	MVQNUHAWXUWHCV-MWQQKMCLSA-N	551.595	6.208	30	50	KKEA	biogenic
C#CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)ccc1OC	888089327	VNBIEVQQPFSNIA-XFKQLNLPSA-N	608.043	5.229	30	50	KKEA	
COC(=O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccccc1	1772491829	UDTIWETZANRPHP-QOCWJUISSA-N	534.697	5.558	30	50	KKEA	
Cc1cc(C)cc(Oc2ccc(CNC(=NCCc3ccc(F)cc3)NC[C@H]3[C@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2C)c1	2325836723	TVJGMNMVLRGIKE-UCGGBYDDSA-N	632.821	7.582	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1	1107207	WWQPTOWWYNKAGG-DEOSSOPVSA-N	510.974	5.604	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	1423003	UWKGGXWZNIEROE-OWAUWMPXSA-N	553.677	5.259	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063252	LMZUYQHFVGZZOP-ZORMNXRFSA-N	533.668	7.113	30	50	KKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	2858315	YAPCUMQFTILMSK-UHFFFAOYSA-N	507.685	5.709	30	50	KKEA	
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1	4365635	BTWMAWYAYFSBNC-UHFFFAOYSA-O	740.968	7.654	30	50	KKEA	in-vitro
C=C(Cl)CSc1nnc(CNC(=O)c2cccc(-c3cccc(F)c3)c2)n1-c1ccc(OC)cc1	11785849	RGTHCAFXAZGMKV-UHFFFAOYSA-N	509.006	5.857	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(Cl)cc1	20081756	MYUSLYCFSMBHGU-NDEPHWFRSA-N	533.068	6.148	30	50	KKEA	
O=C(Nc1cccc2ccccc12)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100639	VATLADSQTZJOII-GXTWGEPZSA-N	621.243	7.651	30	50	KKEA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O	100042059	MQZIGYBFDRPAKN-UWFIBFSHSA-N	596.852	8.905	30	50	KKEA	endogenous,investigational
CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1	100168004	AYYWUKWHSHVSLJ-NDEPHWFRSA-N	558.759	9.828	30	50	KKEA	
Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nnc(-c4ccccc4)c(-c4ccccc4)n3)C(=O)c3ccccc32)cc1	100633541	ZYQOQXNLCCMFKS-RLANJUCJSA-N	574.687	6.565	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Nc1ccccc1/N=C/c1c(O)ccc2ccccc12	101131885	WYBOOCFNYIDSEO-HBHSWBPBSA-N	615.483	7.512	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2	150435020	FPVFTTCDKDOMTH-ZHHPLPSFSA-N	630.506	6.674	30	50	KKEA	
CC1=C/C(=N/c2nc(/N=C3\C=C[C@@H](/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)C(C)=C3)nc(NCCO)n2)C=C[C@H]1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1	169722588	ZXRHQGNCGWTZTB-BFSQGBALSA-N	979.026	6.051	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)C[C@](O)(c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1Cl	245229285	SNZKXROYLGSZTB-JOFBTGDGSA-N	825.208	10.556	30	50	KKEA	
O=C1C[C@@H](c2cccc(Oc3ncccn3)c2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	252495766	OZKMTWIATKGDHG-JGVLGKFESA-N	516.431	5.743	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533364	IOHDWTBLCTZIIO-ZAZQGYAOSA-N	561.723	5.366	30	50	KKEA	biogenic
Cc1n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1CC(=O)c1ccc(-c2ccccc2)cc1	3130461	IPYHKHYIEQCXLG-UHFFFAOYSA-N	521.640	7.337	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1	5919074	SXVICOHQOOEVAE-DEOSSOPVSA-N	548.661	6.242	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9600794	DUWXINULTZKLJP-SKCUWOTOSA-N	505.680	6.133	30	50	KKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2C#N)cc1	12370996	ACJFUOZPLWXBOJ-UHFFFAOYSA-N	512.634	7.938	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OCC)nc2scc(-c3ccc(F)cc3)c2c1=O	100738978	CKHGCIMCAMKJPA-UHFFFAOYSA-N	619.765	7.395	30	50	KKEA	
Cc1nc(NC(=S)NC(=O)c2cccc(Br)c2)sc1C(=O)/C=C/c1cccc(Br)c1	102308634	QDYUAZPBNLZIHG-CMDGGOBGSA-N	565.312	5.999	30	50	KKEA	
CNc1nc(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	105245274	DPFYGMKMJBEQMP-UHFFFAOYSA-N	578.154	5.522	30	50	KKEA	
C/N=C1/C(c2ccc(Cl)c(Cl)c2)=C(O)c2ccccc2[C@@H](O[C@@H]2c3ccccc3C(O)=C(c3ccc(Cl)c(Cl)c3)/C(=N\C)N2C)N1C	150431096	YURDEIHQQKBOOP-ZANLLYFFSA-N	708.473	9.814	30	50	KKEA	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150445492	OTHZNQOVQVMABW-QMNXYOJKSA-N	635.767	7.332	30	50	KKEA	
CCCCCCCCCCCCCCCCOC(=O)CSc1nnc(SCC(=O)OCCCCCCCCCCCCCCCC)s1	150582206	YWJUQFLJKKJBSN-UHFFFAOYSA-N	715.189	12.771	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	150649881	YMYQEDCYNANIPI-BDZNYNMQSA-N	728.109	8.167	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC	169622942	OKDHBEDQKMJTGE-HKBQPEDESA-N	540.870	9.616	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12	169668395	RWVDHFLTDHDJKH-FRSFCCSCSA-N	630.589	6.670	30	50	KKEA	
COc1ccc(OCCn2cc(/C=C3\S/C(=N\C4CCCC4)N(C4CCCC4)C3=O)c3ccccc32)cc1	223210834	USKBEFGOQVGINF-WITODYBWSA-N	529.706	6.886	30	50	KKEA	
C=C[C@@H](Cc1c2ccccc2cc2ccccc12)O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CCN1C[C@@H]2C=C	238730439	JLHIGLVWIHBWSL-QCCUGQEDSA-N	524.708	8.293	30	50	KKEA	
CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C	306146284	DUUSFCFZBREELS-IWYRBGRKSA-O	769.122	12.382	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1	888089023	DASTYIAKWPWSIQ-OMGUFREESA-N	693.145	6.004	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Br)cc1	2061987	RIXJYSLSUUMODO-UUOWRZLLSA-N	514.847	6.417	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2758142	SOJNPCIBXKWFFA-KMRXNPHXSA-N	508.058	6.688	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(C)o2)cc1OC	2861987	VYPDCCTWWRRWGN-DFXYEROKSA-N	512.606	5.914	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cs1	3664822	CHIPZQNVZDWZNZ-FQEVSTJZSA-N	580.342	6.254	30	50	KKEA	
Brc1ccc(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)[nH]c2-c2ccccc2Br)cc1	6460540	CTJWOMQVMLKAQQ-UHFFFAOYSA-N	554.285	8.336	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	33354684	QHALWPNBLRJJLP-JXSYCYSGSA-N	632.713	7.022	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	97969502	CEQQSJHFERKWOX-GDLZYMKVSA-N	561.078	5.528	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1F	150435108	BLRVCSUIXHTBPP-MUUNZHRXSA-N	627.694	7.992	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	217601539	XXBRCQBGNVBHRO-NPFVIJTESA-N	562.515	6.549	30	50	KKEA	
O=C1/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC(=Nc2ccccc2)N1Cc1ccco1	252603427	FQWZQVCWTVKJFI-OWJZXNPYSA-N	509.077	7.950	30	50	KKEA	
COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5oc(C(C)C)nc5C#N)CC4)ncnc32)cc1	2050025125	VCMLFLYVZOTIQR-UHFFFAOYSA-N	519.609	5.406	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(OC)c(Br)c2)cc1	1204254	VMRRYIWFXVRKKD-MMTVBGGISA-N	566.492	6.314	30	50	KKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(C(=O)OCC)cc4)sc3n2)cc1	2508862	WHPKENZJXPELEV-UHFFFAOYSA-N	541.551	6.558	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	2926355	JWCPNUPUQPJQTG-NBGIEHNGSA-N	526.496	6.107	30	50	KKEA	
COC(=O)[C@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	3619701	XAALKDJGTUUBOG-MRXNPFEDSA-N	519.320	5.269	30	50	KKEA	
O=C(NN1/C(=N\c2ccc(Br)cc2)SC[C@]1(O)c1ccccc1)c1cccc(Cl)c1	25579903	NQEMHMXQJARXQU-SCIJIFGBSA-N	502.821	5.329	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1	27551681	MZOPZCHZUNTRSM-GVXSCFBNSA-N	524.013	5.063	30	50	KKEA	
COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	59738348	QHDZOUXNYRICSH-SANMLTNESA-N	594.449	6.458	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccccc2)nc1C	100681002	OSPOFSSSJOXANJ-HSZRJFAPSA-N	532.618	5.756	30	50	KKEA	
CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(NC(=O)CCC(=O)OC)cc2)n1C	100854455	KSTWKYDGPKVIHI-UHFFFAOYSA-N	541.777	7.482	30	50	KKEA	
O=C(CCCCCCC(=O)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	150352011	QLMPALYJNQAMFE-XEMPJQOTSA-N	742.658	7.063	30	50	KKEA	
Cc1cc(-c2ccc(/N=C/c3cc(Br)cc(Cl)c3O)c(C)c2)ccc1/N=C/c1cc(Br)cc(Cl)c1O	150352680	LCTGAVQTACRBFT-AWNSZPOUSA-N	647.194	9.715	30	50	KKEA	
CC1(C)[C@@H](n2oc(=O)n(-c3cccc(C(F)(F)F)c3)c2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1CCc1ccccc1F	150415613	RPLLGDZEJFCJFH-HSZRJFAPSA-N	624.513	6.231	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	169692383	OCTNFYJLKUMLSR-GJECAEJISA-N	535.662	5.388	30	50	KKEA	
C=CC[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	170162402	TXGLPKAFRITSKI-UHFFFAOYSA-N	901.024	12.196	30	50	KKEA	
C=CC[C@H](C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)[C@@H](C)CC(=C)COCc1ccc(OC)cc1	216541646	GPNCKAKEVNZJNC-FRDOPEMMSA-N	515.716	5.353	30	50	KKEA	
C[C@@H]1CC(C)(C)N(C)c2ccc([C@H]3C4=C(C[C@@H](c5ccc(F)cc5)CC4=O)Nc4nc5ccccc5n43)cc21	230144291	WDLBUGQLPJCGDD-OXNMKTKCSA-N	520.652	7.313	30	50	KKEA	
COc1cc([C@@H]2[C@@H]3C(=O)N(C4=C(C(C)=O)[C@@H]5CC[C@H](C(C)(C)C)C[C@H]5S4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	245246843	PPZVANFLPNETLR-SGUDLJDESA-N	635.739	5.837	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C[C@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	253503841	YABINOWRXLPITN-RCQGTIKJSA-N	573.734	5.231	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](CCS(C)(=O)=O)c2nc(-c3ccco3)no2)c2ccc(SC)cc2)C(=O)C[C@@H]1C	1772492873	IUPZGAKOQCBXNA-YNDVNQEHSA-N	786.281	5.923	30	50	KKEA	
C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl	2851352	PQTKJQXKPCDZQD-UHFFFAOYSA-N	525.889	6.858	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	16730012	PYNZZLSCOXQBFR-XCZPVHLTSA-N	521.654	6.192	30	50	KKEA	
CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O	49823271	CEJAYJCUSZHYDS-UXMGRTHOSA-N	730.983	12.078	30	50	KKEA	in-vitro
C=CCOc1ccc(-c2c3nc(c(-c4ccc(OCC=C)cc4)c4ccc([nH]4)c(-c4ccc(OCC=C)cc4)c4nc(c(-c5ccc(OCC=C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	95100886	TXPIYPFMEBQQFI-UHFFFAOYSA-N	839.008	13.583	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100557272	HIZAMXNIMXASKP-FIPFOOKPSA-N	528.446	6.554	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(SC)cc1	100732575	VVHFZLSNRTVJLO-RMUDUWAUSA-N	535.662	5.131	30	50	KKEA	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150479442	PDMDNGJPODFPCH-VEZPTTSMSA-N	635.767	7.505	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	169684212	UXDYYOUDMJICQL-LGNVEDGCSA-N	584.507	6.178	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC2=C(C(=O)C[C@H](c4ccc(OC)cc4)C2)[C@H]3c2ccccc2)cc1	239121105	JHRDYEZITUIHKY-JBWCHXGGSA-N	505.614	6.192	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4cccc(F)c4)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254836918	MASLUCHYFKLFLU-WGRFXHTPSA-N	860.929	5.172	30	50	KKEA	biogenic
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C1=O)cn2C	263586638	WIDDWYPTEMWYEL-XHJTYRDXSA-N	518.525	5.498	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccc(OC)cc23)C4=O)c(OC)c1	263586887	ZHXMYNCGWORNIS-VTLZRYSDSA-N	511.530	5.261	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	1501015331	ZCXQDNWIQSAJIR-PCVSZYEGSA-N	759.119	9.001	30	50	KKEA	
CCCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)CC)C3	2325853259	JUNYTZRZTCLLJE-MRXNPFEDSA-N	522.700	5.321	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2758006	PVTKLYMWOWPFFV-XFBIRTSGSA-N	518.868	7.350	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Br	2765647	KZQKNWGEMHCVPE-MZNJEOGPSA-N	530.846	5.654	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F	8567679	ZIPFJBKWMTUCIF-MUUNZHRXSA-N	541.579	5.278	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575115	UMADKHFVSXRTGY-UCORVYFPSA-N	510.096	5.032	30	50	KKEA	in-vitro
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(I)cc(I)c2O)c1	97970081	AWVSMBFWAYIWAN-ZVBGSRNCSA-N	606.227	5.192	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100722474	KIIKYOZYUPWVNK-NRFANRHFSA-N	508.987	7.323	30	50	KKEA	
CCCCCCCCCCCCc1cc(I)c(CCCCCCCCCCCC)cc1I	150339649	BONMOXZHNZXHRN-UHFFFAOYSA-N	666.554	11.823	30	50	KKEA	
FC(F)(F)c1cnc(NCCN(CCOc2ncc(C(F)(F)F)cc2Cl)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1	150347876	MVCGJPBFFZTXGD-UHFFFAOYSA-N	642.737	7.886	30	50	KKEA	
COc1cc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OCC(=O)N5CCOCC5)c(OC)c4)cc3)cc2)ccc1OCC(=O)N1CCOCC1	150349080	PXESYPOUHSAGBH-RIVOPQIESA-N	706.796	5.347	30	50	KKEA	
O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	150422311	PRTSEJZMBODUFF-UHFFFAOYSA-N	691.375	8.216	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)c1OC	217986237	YOLHRVRSZUPKAB-SSVUZXLWSA-N	510.498	5.176	30	50	KKEA	biogenic
CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC	226873315	GZCWSEBHFBQBQX-UPRLRBBYSA-N	511.578	5.187	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1F	230027349	JSLFCUFWBINBPF-MWVDVNALSA-N	602.634	5.501	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1	230035795	ZIRGECIWPQAGCC-UKDVSSAZSA-N	613.082	6.207	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253499667	LXCNPSDULNZQOW-KAWOZHCYSA-N	572.874	9.262	30	50	KKEA	biogenic
CC(=O)O[C@@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@@](C)(O)C1	261499698	SJWWTRQNNRNTPU-QEEPMKRCSA-N	658.920	8.692	30	50	KKEA	endogenous,in-man
C=CC[C@@H](C)C(=O)N1CC[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)[C@H]1CC	1875295207	TZYUKEJTGBBTGC-BTZRARBUSA-N	578.562	5.696	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cnc3ccccc3n2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	1088157	GTKUNYWYUIXHJZ-IIMAJNMQSA-N	501.590	5.334	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccco2)cc1OC	1108680	UMNZQFCATHKRPD-DEOSSOPVSA-N	503.507	5.220	30	50	KKEA	
CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O	1156225	FULDCGYSCNXIOM-UHFFFAOYSA-N	526.858	6.725	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1	2758294	BCFLCXUKGGLHNK-JIPXPUAJSA-N	507.652	5.362	30	50	KKEA	
Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	8872931	RFHHIDGTVPLCNA-UXHLAJHPSA-N	583.609	5.351	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	100558826	DNIRRBBWXQNACS-PIKZIKFNSA-N	556.124	6.405	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCC)OCC[N+](C)(C)C	161901752	VDMPJIHPJLRZSH-KMDYDLAOSA-N	789.153	12.844	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(N=Cc2cc([N+](=O)[O-])ccc2O)nc2ccccc21	252679933	TXBSKHAJHWQOAB-UHFFFAOYSA-N	506.691	8.882	30	50	KKEA	
COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)N(C)CC3)OCO2	253531160	MCUPXNVFHLLYNR-VMOXQTMFSA-N	531.693	5.219	30	50	KKEA	biogenic
COc1ccc(-c2c[n+](CC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@H]6CC[C@@H]([C@@H](C)CCCC(C)C)[C@]6(C)CC[C@H]54)C3)c3n2CCCCC3)cc1	253612713	BZFLFZOHYQSRPY-OKIDLHPSSA-N	670.015	10.131	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	708003	KAHLZJAREMAVNQ-CCLHPLFOSA-N	502.567	5.451	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1082052	UKPQXGLLCQUQJB-WHLCRQNOSA-N	566.492	6.314	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	1203982	COJIYHDJZSNXQY-IADCTJSHSA-N	514.021	6.193	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	2925021	UENIFCVIKGRYMQ-SMSORMJASA-N	564.078	6.511	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	8437520	FHQVHHIBKUMWTI-OTMQOFQLSA-N	718.010	11.053	30	50	KKEA	endogenous,in-man
CCc1sc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl	8441792	GIXMLWUWXJFJOW-RUZDIDTESA-N	500.060	6.320	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)F)c1)C(/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1	12956974	SMLKVFIKVNXFSR-PONZDJLKSA-N	592.323	7.427	30	50	KKEA	
CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	14880487	IJFVSSZAOYLHEE-SSEXGKCCSA-O	622.845	8.123	30	50	KKEA	in-vivo
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl	97966876	HOEVMRPFEPATOV-LJAQVGFWSA-N	595.523	6.181	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	100553113	CSENIHBGMSCXSP-MYUZEXMDSA-N	584.463	5.128	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150435433	KMDPUFFMEZVRFZ-WOMAKPEMSA-N	646.765	7.841	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150477264	WUNPPVGYBQJZLO-UUALVTFQSA-N	650.178	7.060	30	50	KKEA	
CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)N1CCN(C(=O)c2cc(Br)ccc2OCCCCCCCCCCCC)CC1	150661085	IHVQTLBBQNWCCI-UHFFFAOYSA-N	820.792	12.409	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	245229360	VQUJTJJNPHDQSI-ABHJAZTJSA-N	515.609	6.028	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	245229361	VQUJTJJNPHDQSI-JVYYFHACSA-N	515.609	6.028	30	50	KKEA	
C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCCCCCCCCCCCCCCCCC)[C@@H]3C[C@@H]12	248234527	BOEKFXVBTLFYPT-SUJXZNQNSA-N	501.840	9.152	30	50	KKEA	biogenic
N#Cc1ccc(N[C@H]2c3ccccc3C(=O)N2CCN2C(=O)c3ccccc3[C@@H]2Nc2ccc(C#N)cc2)cc1	334163418	RGXFUJGDJISXJQ-LOYHVIPDSA-N	524.584	5.263	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016283	ISKUBHYPLQMTBH-ILFVSBPISA-N	943.099	8.954	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccccc2Br)c1	648497	ATDQHMNXDFCBMR-XMMPIXPASA-N	512.400	5.178	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC	2731696	UONYBUPCUXDFNQ-AFMDSPMNSA-N	512.071	6.007	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	2923378	LPRMRXRCKUPTRY-MNNSJKJDSA-N	533.621	5.334	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCC[C@H](c2ccccc2)[C@H]2CC[C@@]3(CCCO3)[C@@]3(CCCO3)C2=O)cc1	43763041	DBZRILPBXJYMDR-PPTZAKONSA-N	512.668	5.342	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	85427298	FORFDCPQKJHEBF-VPUSDGANSA-O	787.137	12.356	30	50	KKEA	endogenous,in-man
CCCCCCCCC[C@H](CCCCCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12	95696927	KCSPZBFHFNHKIQ-MUUNZHRXSA-N	504.711	9.474	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)ccc1OCC(C)C	97967048	LSQRGCCOAXAQCM-AREMUKBSSA-N	571.512	5.093	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C	150445924	OPUWBSBBCHVGPY-CZNAVJSXSA-N	637.541	7.449	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150471839	POCQPKNZSQCEOR-QMMFTLRZSA-N	708.258	7.849	30	50	KKEA	
CC(=O)N[C@@H](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(Cl)(Cl)Cl	150628745	OEVLNYFTRAVIFO-YFKPBYRVSA-N	720.553	7.818	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@](F)(C(F)(C(F)(F)F)C(F)(F)F)C1(F)F	163191266	DVFIYLNJEYKWRS-LWMBPPNESA-N	600.084	7.624	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1ccc(Oc2ccccc2)cc1	169816875	DZHPTDPZJGUMOH-UHFFFAOYSA-N	873.609	21.579	30	50	KKEA	
C=C([C@@H]1C[C@H](C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C	169832375	CKVJWQIDKSKNOE-DZKRIOKESA-N	545.425	6.433	30	50	KKEA	
Cc1ccccc1NC(=O)C1=Cc2ccccc2C(=CNc2c(Cl)cccc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=O	2082943378	NPFBCKBTYWQRDB-UHFFFAOYSA-N	646.968	7.270	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1CSc1nc(C)cc(C(F)F)n1	667288	ZTLMTGVNSKVRLH-SANMLTNESA-N	577.657	6.025	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC	707876	AKAYTSNDHHNYMC-KGVVXCLESA-N	510.030	6.061	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2cc(OC)c(OC)cc2OC)cc1	1140639	HTLHPIAZRCNFJV-WENCNXQZSA-N	575.683	5.888	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccccc1	4546276	UTIKFJUWPWYULH-NPUCQUEHSA-N	684.619	9.641	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547878	UPSLMWSDSMQJCT-IDISGSTGSA-N	502.536	6.706	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\[C@@]2(O)[C@H](OCc3ccc(OC)cc3)[C@H]3CC[C@@]2(C=C)C3(C)C)COC(C)(C)O1	102319370	DGWNZVAQMYKFNL-WKFGSOFXSA-N	604.784	6.792	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCCCCSc3nc(-c4ccc(OC)cc4)cc(-c4ccc(OC)cc4)c3C#N)n2)cc1	150405906	DZZJXDIUJSXOEC-UHFFFAOYSA-N	750.946	10.587	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1	150426791	GOCQOEBYHGTZJY-FSDXSRJSSA-N	634.135	6.220	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150469578	SSYOSIZMFQTOLQ-DFXXOVSGSA-N	647.750	6.792	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)N/N=c2\sc3ccc(S(=O)(=O)O)cc3n2C)cc1NC(C)=O	150586238	GJXVHKZTLTZQGD-YJKCNMNRSA-N	745.024	6.494	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1/sc(-c2cccc(S(=O)(=O)O)c2)nn1C	150590938	LALHNRYCGQMBMB-ULIFNZDWSA-N	710.941	6.748	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	150599252	NXVZHDGIVLJFKD-AREMUKBSSA-N	628.663	6.822	30	50	KKEA	
CCCCCOc1ccc([C@H]2CC(/C=C\c3cccc(OCCCCC)c3)=CC(OB(F)F)=C2C(C)=O)cc1	169805581	OZYUJKVCKMQHIO-GVBJFWFFSA-N	536.468	8.735	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	254874275	IOMFTBLAJCYZSH-QPYBDKTASA-N	612.936	9.623	30	50	KKEA	
C[C@H](Cc1ccco1)N1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(C(N)=O)cc1	1875322080	HUCZAKJQWRFADH-LFINUERYSA-N	545.448	5.277	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	674205	FJUMWPFHGOCJKP-OLILMLBXSA-N	513.550	5.533	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	708002	KAHLZJAREMAVNQ-HRFSGMKKSA-N	502.567	5.451	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1ccncc1	949867	TZKSWEUGHXZJOL-UHFFFAOYSA-N	527.473	5.067	30	50	KKEA	
CCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	1261122	JWHPNEHFOAMISW-WHLCRQNOSA-N	536.550	6.557	30	50	KKEA	
COc1cc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)ccc1OCc1ccccc1	1432333	PILHMTDKIAFBJY-HSZRJFAPSA-N	538.669	6.614	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1	2775352	ZDMIYPVKRJXUNU-MHZLTWQESA-N	507.652	5.538	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	2923144	DKDMMELIASVPAY-LYZGTLIUSA-N	506.042	6.586	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S	97967669	JSCXEVZMDQMUOV-FBCYGCLPSA-N	582.592	5.058	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	100664934	UQPUUONRDXLXHV-HSZRJFAPSA-N	552.494	6.310	30	50	KKEA	
CCCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100681077	CNXJNVFZKQZUSS-NDEPHWFRSA-N	636.767	7.168	30	50	KKEA	
CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21	150339747	KFOUJVGPGBSIFB-UHFFFAOYSA-N	660.663	14.100	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1N1C(=O)c2ccccc2[C@H](Sc2nnnn2-c2ccccc2)C1=O	150391518	ZYSWTYWXGJBAFY-QNGWXLTQSA-N	681.947	10.323	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	150425163	FWZRDDQXKMGYIS-UKZNZPTOSA-N	645.752	7.267	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457088	LWZQMYQLJRPHKJ-HWTUVFLMSA-N	659.761	6.883	30	50	KKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)c2C#N)C1	220970238	IIGFXHVVOLPJCY-HNNXBMFYSA-N	500.093	6.330	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(Br)c(Br)c5)CC[C@]4(C)[C@@H]3CC[C@]12C	253506936	ZHFOXALTEOYOCL-YDNANKLZSA-N	664.563	11.425	30	50	KKEA	
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)cc2c1	263585536	JTXJSJBIJCSKDA-DWQOVMFQSA-N	555.539	5.032	30	50	KKEA	biogenic
COC(=O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)c1ccccc1	1772491822	UDTIWETZANRPHP-CGRFKBRKSA-N	534.697	5.558	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443418	QCXJKXTWDNMDRQ-GFBJLAEJSA-N	710.176	5.012	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(OC)c2OC)sc2c1CCCC2	1423017	BUDTYSSCJDVLQU-RUZDIDTESA-N	578.731	6.064	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1	1431229	YTEBPSZIPLMKRH-PIIWDFAUSA-N	529.614	5.590	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc3c(c2)OCO3)cc1	1431232	YTEBPSZIPLMKRH-MMTVBGGISA-N	529.614	5.590	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8450860	ZQFLMJNTMHUAJG-UVDDSOTQSA-N	544.051	7.729	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1	97967031	QCHWFRJWEKFTBU-LJAQVGFWSA-N	595.523	6.181	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C	97968992	OLWCYUNKNJKCCZ-JGCGQSQUSA-N	584.713	6.267	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1	98050354	ROSSMFKVPBBPOJ-DUUIQBMXSA-N	719.905	10.750	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	100579368	MGLBASKIJQATJT-UKJJDJLKSA-N	542.720	6.779	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100699829	JJDWLKAJMPTAGS-NRFANRHFSA-N	502.939	7.079	30	50	KKEA	
CC(=N\CCCCCC/N=C(C)/C(=N\Nc1ccc(C)cc1)C(=O)c1ccccc1)/C(=N\Nc1ccc(C)cc1)C(=O)c1ccccc1	107207053	CGDZZYMDFXKDQY-PRMSFHGTSA-N	640.832	8.787	30	50	KKEA	
Fc1c(F)c(F)c([Sn](c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	169816212	KTVLROZJVSNITQ-UHFFFAOYSA-N	696.985	5.151	30	50	KKEA	
C[Si](C)(c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F	169817037	CNJNQMHVASDNCK-UHFFFAOYSA-N	508.580	5.474	30	50	KKEA	
O=C1C(=C2C=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2)C(O)=C1c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	202529017	NYERXJZNQYFIEP-UHFFFAOYSA-O	625.792	9.022	30	50	KKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	245311660	PQXXVDIJRHWNPM-HECFAHBVSA-N	660.726	6.102	30	50	KKEA	
COc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1	252628097	SIAUFQNADDFWGO-RFMVKTJLSA-N	544.636	7.155	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(Oc2ncccn2)c1	888089765	GGEAXUUBIYQION-NQUPLYSKSA-N	595.004	5.021	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC	2060453710	CEVPRHCZJFIBIM-FVDSYPCUSA-N	861.431	17.765	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	85591642	DCLTVZLYPPIIID-WHZLNNOASA-N	787.173	9.781	30	50	KKEA	in-vitro
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672285	ZHHVXQIUWAJXQW-SSEXGKCCSA-N	542.676	6.496	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2F)cc1	100679869	YAVDWDCUYVERTJ-JOCHJYFZSA-N	538.597	5.729	30	50	KKEA	
CCCCCCCCCCC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)CCCCCCCCCC	101011250	XRRMJQYURGFPKC-UHFFFAOYSA-N	542.959	8.072	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	150351867	WGCSEECKLMOBLT-UHFFFAOYSA-N	618.305	7.100	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)[C@H](Oc1cc(C(=O)OC)cc(C(=O)OC)c1)C(=O)Nc1ccccc1Cl	150389911	CCPHGIDTXAYLIM-FAIXQHPJSA-N	750.373	10.823	30	50	KKEA	
CCCCCCCCCC[Si](CCCCCCCCCC)(CCCCCCCCCC)c1ccccc1-c1ccccc1	169818378	ZOEACJVMLXVQRN-UHFFFAOYSA-N	605.124	14.432	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]12C	257348317	DIMQJEPYTJOMTQ-SHYRADGJSA-N	542.804	10.250	30	50	KKEA	
C1=C/C(=C2/C=C(c3cccs3)C3=C(S2)/C(=C/C2=C(c4ccccc4)/C(=C/C4=C5SC(c6cccs6)=CC(c6cccs6)=C5CC4)CC2)CC3)[S+]=C1	685944788	XVTLPSPXHBSBEK-UHFFFAOYSA-N	766.161	14.105	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1772491882	VPPBYLVCVQXCGD-POJGYUPESA-N	560.703	5.378	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	666942	OFLICNMJLQEELX-CRICUBBOSA-N	574.899	6.378	30	50	KKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(Br)c(O)c(OC)c1	1155696	ZKZHZOPWOFTJAX-XGCWNURASA-N	582.491	6.019	30	50	KKEA	
CCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C#N)cc1	2108074	LNRVMQVJJIMDRE-UHFFFAOYSA-N	517.610	7.354	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857932	MQGFMTULSJHMJI-CDNPAEQRSA-N	511.615	5.381	30	50	KKEA	
COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C	25559353	FFZVREDMPKRDJL-CCVNUDIWSA-N	504.568	5.492	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	35973779	WTRIZCBHQDHDGU-JISLCMDKSA-N	505.611	5.503	30	50	KKEA	
COP(=O)(OC)[C@H](NS(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	100301183	VTCTWFQCPOCTDX-JTQLQIEISA-N	579.296	5.219	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(O)cc2)nc1C	100679953	BRUPHSIGBGSIMR-HSZRJFAPSA-N	548.617	5.462	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1C	101130101	MPWQOOHCQCPLND-RTJYLNGCSA-N	537.710	7.375	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCCC(C)C	150422211	VESWORFXTAHDFI-JNYBUSFRSA-N	706.286	8.257	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150457685	HIBLOLNHIVPKHV-XKNZNLGKSA-N	682.651	8.266	30	50	KKEA	
CC(C)CC1(C)C(=O)/C=C\C(=O)C(C)(CC(C)C)C(=O)/C=C\C(=O)C(C)(CC(C)C)C(=O)/C=C\C(=O)C(C)(CC(C)C)C(=O)/C=C\C1=O	150630460	OFFIVFDSFZLMSJ-WLYXFYDPSA-N	664.880	6.987	30	50	KKEA	
C=C([C@H]1C[C@H](C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C	169832372	CKVJWQIDKSKNOE-DVABGMOFSA-N	545.425	6.433	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@H]21	229906237	QEYSIYPZLGDOJI-WDUPLQTBSA-N	570.645	6.204	30	50	KKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)c5[nH]c6ccccc6c5C[C@]34C)[C@@H]2C1	239377513	OBFXFIRRJYJXQD-ANISQACQSA-N	555.803	8.335	30	50	KKEA	
COc1ccc(CC/N=C2/C[C@H](c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C[C@]2(C)O)cc1OC	250252530	TYHNYIKMAKFKGA-SPZZCYSYSA-N	532.681	5.145	30	50	KKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@H]4C(=O)C[C@@]3(C)C2=O)cc1	257349055	LEIIVFATEXFRNO-GHZAFLMFSA-N	576.755	6.562	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCCNC(=O)c2nc3ccccc3s2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595819	CNKZXDUDYXNYMS-QDIOMIFJSA-N	736.199	5.136	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491554	ASDBHPOHBLHBDB-IHFLCLMUSA-N	520.670	5.469	30	50	KKEA	
Cc1cc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)c(Cl)c2)c(C)n1-c1ccc2c(c1)OCCO2	2325866021	YAICOCWHQIHWEE-UHFFFAOYSA-N	513.981	6.222	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	2758209	LXMCPZUMZWAMTA-ZNCZPGMMSA-N	521.657	6.969	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCC)C2=O)cc1	100784109	PZZYLHQRWMHIKV-MEFGMAGPSA-N	531.747	7.666	30	50	KKEA	
COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)c1	150396439	ABIQKKGFYFBREU-UHFFFAOYSA-N	666.412	6.889	30	50	KKEA	
N#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C(=S)N3CN(Cc4ccccc4)CN=C31)[C@@H]2c1ccccc1Cl	230076173	ZCHITXVMTPGRNU-UPHHSBJESA-N	551.119	5.432	30	50	KKEA	
O=C(Nc1ccccc1)C(=O)Nc1c(Cl)ncnc1Nc1ccc(N=Cc2ccc3ccccc3c2O)cc1	252678576	FOWILFMXNSMDRK-UHFFFAOYSA-N	536.979	6.060	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]23C)cc1	257358056	RKOMQWFKYAVNDX-KVPDFXOLSA-N	598.850	6.047	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	848059	FIQHTMZZRQPVHW-HRFSGMKKSA-N	510.030	6.005	30	50	KKEA	biogenic,in-vitro
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	5928459	DCEWQILGIJZSJN-DCFHFQCYSA-N	529.731	6.818	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccccc2I)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21	8427313	MMXGNNJKWGPYJK-NBKNYSPXSA-N	585.489	6.478	30	50	KKEA	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	8450287	CHCYCPQGPFJEAA-SSEXGKCCSA-N	578.116	6.890	30	50	KKEA	
Cc1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCCCCCCC4)o2)c([N+](=O)[O-])c1	8455624	RDOJHZJWEHNCMK-UHFFFAOYSA-N	521.639	7.480	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	10013753	AOXLUSUQLLXMKG-GDJIYFAZSA-N	514.528	5.694	30	50	KKEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1	59651659	HTIKOUULCXGODP-UHFFFAOYSA-N	555.656	5.259	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	85552542	KGLAHZTWGPHKFF-RISKEULASA-N	857.399	17.317	30	50	KKEA	endogenous,in-man
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	100559105	IBBPXOSLUYBARN-NRUKRWIHSA-N	572.101	7.113	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2cc(OC)c(O)cc2Cl)c2ccccc2c1O	150398269	GDFYHMMINSGYES-CPHIHMHPSA-N	809.470	12.525	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445846	OFZMUGYCGMCRGQ-QJGFIUGVSA-N	662.233	8.003	30	50	KKEA	
CCCCCCCC/C(=N/O)c1ccc2c(c1)OCCOCCOc1cc(/C(CCCCCCCC)=N/O)ccc1OCCOCCO2	150662111	ICHCAJASHOEOCR-WXKOKIAESA-N	670.888	8.807	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccc([C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@H]3CCN2C[C@@H]3C=C)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	250447754	QUIOWIWSMQWLNP-SGAVEEEHSA-N	821.034	9.632	30	50	KKEA	
C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1O	253501578	IMNYBTVHQUPUHM-OIYJZZISSA-N	534.524	6.555	30	50	KKEA	biogenic
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253506152	KOUIOTCBGZWINU-WAWHZWAWSA-N	546.489	6.985	30	50	KKEA	
O=C1C=CC(=O)C2(CCCC2)C(=O)C=CC(=O)C2(CCCC2)C(=O)C=CC(=O)C2(CCCC2)C(=O)C=CC(=O)C12CCCC2	254559455	DHMKVKVOAAPRDW-UHFFFAOYSA-N	600.708	5.019	30	50	KKEA	
CC[C@@H]1CCC[C@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](OC)[C@@H](OC)[C@@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1	257358304	SRJQTHAZUNRMPR-SWMDHZHYSA-N	731.968	5.487	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496872	LALGUHSIWLNTNW-WQNLFWEPSA-N	863.120	8.837	30	50	KKEA	endogenous,in-man
CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)c1	2384812	NWFYQYKHNJLHHS-ZVBGSRNCSA-N	512.227	5.508	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	4111989	NVUMFIZZQFIAQW-YUDQIZAISA-N	544.047	6.549	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1	4628948	GEKMZCFRULZIGM-HXUWFJFHSA-N	517.767	5.012	30	50	KKEA	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCc1ccccc1	8872307	CVDUQVPIHNPOFT-AJBULDERSA-N	517.593	6.392	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16730913	YOBASLXBHWFRFH-MHZLTWQESA-N	524.658	5.193	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc3c(cc2Br)OCO3)cc1	59844558	KFHKMMHGGFDJBK-WGDIFIGCSA-N	554.437	5.500	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	100680236	IWCRUUJZHDGFFB-XMMPIXPASA-N	580.659	5.694	30	50	KKEA	
CCCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCC	146996990	BEBKMIWGRRQYKZ-UUWRZZSWSA-O	622.933	9.850	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1ccc(O)cc1	1772492563	HYPGZTAORBPAHX-FRHWXAIPSA-N	507.671	5.275	30	50	KKEA	
O=C(Nc1ccc(F)cc1F)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	1772768751	BDBWQANRZRCMMD-IBGZPJMESA-N	533.444	6.669	30	50	KKEA	in-vitro
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443344	IYTJDAUYLNQSLY-PSPXPPCFSA-N	780.296	6.779	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2771763	IZBJYMSIRNXXOS-DFBJGRDBSA-N	527.042	5.906	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccc(Cl)cc2)cc1OC	18172532	AVAHFWFFLUFJHE-WRONEBCDSA-N	502.998	6.278	30	50	KKEA	
FC(F)(F)COc1nc(N/N=C\c2ccc(Br)cc2)nc(N(c2ccccc2)c2ccccc2)n1	33353322	UGMPPFFMKYIWQP-FDVSRXAVSA-N	543.347	6.491	30	50	KKEA	
CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC	95741189	YRIMSXJXBHUHJT-UHFFFAOYSA-N	512.772	8.236	30	50	KKEA	
CC(C)CC(NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100234004	PYCBVLUBTMHNPW-HHHXNRCGSA-N	574.718	5.997	30	50	KKEA	
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	100652258	UOFCAQWHTQFNHS-UHFFFAOYSA-N	506.765	5.560	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	100664923	ATXXQWIVFRLJFQ-XMMPIXPASA-N	582.520	6.319	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C	100680338	YVHQXGPNUXSLDG-SANMLTNESA-N	606.697	6.163	30	50	KKEA	
O=C(COc1ccccc1Cl)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1	150369913	CIWVNURPZGGKDM-UHFFFAOYSA-N	611.738	7.416	30	50	KKEA	
CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2cccc(Br)c2)[C@@H]1c1ccc(Br)cc1	150456535	SZEOOXOMYNISTA-QMMFTLRZSA-N	661.519	10.115	30	50	KKEA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CCC[C@@H](C)C1	245247951	ZNMZQXDUPKWJBV-UZGUBXJASA-N	564.940	7.659	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)N[C@@H](CCSC)c3nc4ccccc4[nH]3)C(=O)C[C@H]1C)C2=O	1857526404	FEMRRAHRUAYNBM-DPANQCNYSA-N	584.094	5.083	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1	1427573	HGSDHTVTJUAUPR-BZQUYTCOSA-N	527.448	7.194	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	1458997	MFXGBKBDLNCGPF-WKRVVKTRSA-N	520.585	6.511	30	50	KKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3cc4ccccc4oc3=O)c2C#N)cc1	1822412	HITUVVFKTWQBQD-UHFFFAOYSA-N	504.567	6.377	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	25782028	NWUYYCXRSYLJIP-FQEVSTJZSA-N	506.322	5.470	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1	97969421	LFVQFIBNKGWUIU-DHUJRADRSA-N	618.730	6.667	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	101128363	RGKSTJBSTKZPIO-GVMLUORFSA-N	581.477	5.540	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150458714	CSMVLPGZCSFUOR-WENCHWOGSA-N	655.798	7.052	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150466725	NDVKOHRAFCYAJZ-DPOYVYBFSA-N	632.738	7.450	30	50	KKEA	
FC(F)(F)c1cccc([Si](c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1	169818072	LNGWRWMKIUGPND-UHFFFAOYSA-N	608.498	7.139	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)CCO1	253506611	WAIWYFATGIMSTF-BKIXITQVSA-N	603.844	7.244	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253533727	QLSKKZPCPDCUDT-RJMNTGJYSA-N	573.734	5.820	30	50	KKEA	biogenic
Nc1ccc(C#Cc2cc(C#Cc3ccc(N)cc3)c(-c3ccc(N)cc3)cc2C#Cc2ccc(N)cc2)cc1	1848350131	OCOGITZBSBTRLX-UHFFFAOYSA-N	514.632	5.882	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191758	FJSHLESKBCATAY-LFVRLGFBSA-N	527.996	5.698	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2926255	SBYVQXNUDSSCTL-KBMIEXCESA-N	527.042	5.906	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1	8444072	UCJLBPVQURQKIB-PBUKZNKTSA-N	554.687	7.193	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccccc2F)nc1C	16730398	ALOOPPQKFMMITO-FQEVSTJZSA-N	510.518	5.164	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@@H](CN(C)C)OCCCCCCCC/C=C\CCCCCCCC	90190880	GLGLUQVVDHRLQK-UNUIOPIBSA-N	620.104	13.025	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	97969420	SSPIQSUCYRNZMY-GDLZYMKVSA-N	548.724	5.772	30	50	KKEA	
OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1	100124535	ITXPGQOGEYWAKW-MRXNPFEDSA-N	525.333	6.750	30	50	KKEA	in-vitro
COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)C1=O	100202715	YUYCWBRIVAIYGQ-XYGWBWBKSA-N	516.981	5.543	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCCOCC(=O)N(CCC)CCC	150344448	UKLVPVPGVSSSIB-UHFFFAOYSA-N	765.306	14.020	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCCCCC)c(OCC)c2)nc1C	150459743	FAOJREGVWPWXOA-DFXXOVSGSA-N	648.734	6.160	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	217617933	JWADKNUJUWHQMN-ZYKLXPEUSA-N	553.677	5.259	30	50	KKEA	
N#C[C@]1(c2cccc(C(F)(F)F)c2)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	247644483	JHLFSTDSLSFEIA-MNCAYXDASA-N	828.350	11.657	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	261525985	YVBUQOZKCCPFCZ-NRYRNNFOSA-N	888.234	5.768	30	50	KKEA	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	953998451	JFCFGYGEYRIEBE-LIGQUNAESA-N	780.381	5.003	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@H]1C[C@@H]1CCCCCC	1501015228	JWIOKCJPLNKYBQ-DNMDQSTESA-N	734.993	9.747	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1	1151762	ZQUSMECIBQVOEK-PPHZAIPVSA-N	502.567	5.451	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1	3663815	RPZBDNMWWJRPRI-QHCPKHFHSA-N	511.018	5.338	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	4067663	KWUPAPDGMXPBPA-NDEPHWFRSA-N	519.638	5.840	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	62227921	BIABMEZBCHDPBV-LQFQNGICSA-N	722.982	9.891	30	50	KKEA	in-vivo
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	97966744	IKUGMHWMCTWTHB-AREMUKBSSA-N	571.512	5.093	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	100034024	AQHJSWILJUIBPG-KTKRTIGZSA-N	510.944	9.527	30	50	KKEA	
F[C@@H](OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344129	MEXQRXXROOSHGK-PHUQXUALSA-N	950.120	11.001	30	50	KKEA	
CCSC(=N\N=C\c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1	169620413	GLTULEACZYJTKY-DPQXLIHISA-N	546.725	8.199	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1	227068426	JKDKXOHPUDDMIF-ZGIBFIJWSA-N	567.513	7.784	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2cccc3ccccc23)[C@@H](C(=O)c2cccc3ccccc23)[C@H]1c1ccc(C)cc1	245228838	GRTPIHHHRMATFQ-WPDHONDESA-N	657.810	9.341	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	1501015235	LDQFLSUQYHBXSX-KKJUFFMYSA-N	949.314	7.605	30	50	KKEA	
CC[C@H](C)[C@H](N/C(C)=C1\C(=O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1nc2ccccc2[nH]1	1857526740	VRDVMQSIHYUTRI-YBAPQOIHSA-N	566.054	5.376	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)N[C@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)CC2(CCC2)C1	1875295515	ZWYCCCXCMVZQIA-XTEPFMGCSA-N	626.263	6.851	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(I)cc2)C2=C(CC(C)(C)CC2=O)N1	2896417	RLLDZBHDMKLBIY-OAQYLSRUSA-N	505.396	5.381	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4077816	USFZCJNMTIVBHL-QMTYFTJSSA-N	539.857	7.186	30	50	KKEA	
CC/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	10130470	BJZWKDAJSWNBLM-AYQSFACRSA-N	502.483	5.715	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	25783297	GTVJUSNDNWSBBX-XHCCPWGMSA-N	503.524	6.101	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCCOC[C@@H](C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC	100028589	RYOFERRMXDATKG-PKSSMFHRSA-N	635.139	13.169	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	100557148	ZGURNGYTFRSYSI-XHCCPWGMSA-N	572.123	6.024	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	100732688	PDHCWTPGEZJJCU-FTBPSBKWSA-N	568.464	5.172	30	50	KKEA	
CCCCCCCN1C(=S)/C(=c2\sc3nc([C@@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)c2ccccc21	101331372	GBCUEXFPDZQMPY-PVOMABQWSA-N	547.577	6.245	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150461188	MCJRIDKPEDKFFD-HYVCFMKYSA-N	696.678	8.656	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242575007	NOCLWIPRQIWFMR-OEDSDGPASA-N	784.100	9.164	30	50	KKEA	
C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](CO)C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	248243875	GAIFBEYPAFEXOA-LVSKCANPSA-N	575.063	13.366	30	50	KKEA	biogenic
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)c1ccccc1	252631114	VIEYZFXQTPXFTM-GSYMIQAYSA-N	549.708	5.019	30	50	KKEA	
CCCCCCCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCCCCCCC)cc3)cc2)cc1	257347234	AXPQQRXPPOPUQW-UHFFFAOYSA-N	596.900	12.227	30	50	KKEA	
Cc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc4c(c3)OCCO4)C5=O)c(O)nc2c1	263586488	UYSCWXUNRJQVFV-AXKQXYKKSA-N	507.498	5.077	30	50	KKEA	biogenic
C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC(C)(C)CNC(=O)[C@@]1(CC=C)CCCN(C(=O)OC(C)(C)C)C1	1875295166	SEKRWLNOPJTVIG-NDEPHWFRSA-N	567.649	5.488	30	50	KKEA	
CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c1	2108697	AVTAUKDOWWEJBQ-UHFFFAOYSA-N	540.714	7.018	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757483	QCCGSQLLNXUWSL-HOYKHHGWSA-N	514.847	6.416	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O	3874886	DEZFNHCVIZBHBI-ZHACJKMWSA-N	516.546	5.397	30	50	KKEA	aggregator,biogenic,in-vivo
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	40165308	IVBULNXGVIHEKN-MVIDNBQJSA-N	555.929	8.758	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C	95876440	LGEZTMRIZWCDLW-UHFFFAOYSA-N	508.916	12.128	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C	150424599	XJUWVZQRZBIWQF-JNYBUSFRSA-N	689.831	7.743	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150435646	IZMFDJIOYIIQEF-LCWNDPLPSA-N	653.156	7.877	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1	888089047	FDOLKNXDQJCOFQ-JBMHNTCNSA-N	692.209	6.578	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442773	IWFZDPFLWBZYKV-XZHCFOIUSA-N	735.186	5.362	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	4067543	GQAOCDIPWHYEFI-NJHZRGNWSA-N	523.629	5.938	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OCC)cc1	4365537	JCPUAAVKEGMZNT-OGLMXYFKSA-N	512.031	6.067	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccc(C)cc3c2=O)cc1	9730737	CUWGFIROEAJKRQ-MHZLTWQESA-N	513.590	5.457	30	50	KKEA	
CC(C)(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	68575248	JJLDWLCWELVYPH-UHFFFAOYSA-N	519.195	5.911	30	50	KKEA	
CCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	118913350	FKKYQVGVWVTATD-HMVYLTCSSA-N	554.944	11.470	30	50	KKEA	biogenic
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C	150424439	XHHIFHWTMOCGJJ-NBXYUPGTSA-N	706.286	8.257	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150464426	UIGXRKOXTLMZAE-FLJNSMSWSA-N	712.677	8.274	30	50	KKEA	
CCCCCCCCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1	239165146	NOHBREZPBSDRNL-RXINHCNOSA-N	501.667	6.913	30	50	KKEA	
CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	252679831	RVGUHRFMQGWNAX-TWBXYOQOSA-N	526.890	10.978	30	50	KKEA	
COc1ccc2[nH]cc(CCNC(=O)C[C@H](C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c3cc(OC)c(OC)c(OC)c3)c2c1	1848443211	YYIGOAOTYDYANW-QQJVJEJWSA-N	749.213	6.141	30	50	KKEA	
Cc1cc(Oc2ccc(CN=C(Nc3sc(-c4ccccc4)nc3-c3ccccc3)c3ccccc3)cc2)ccc1Cl	2050025153	WRJWLTRFHHBMGF-UHFFFAOYSA-N	586.160	10.290	30	50	KKEA	
COc1cc(/C=C2/C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc(OC)c1OC	2325899174	RRGBEQKTAGMODW-VXAOQSLCSA-N	794.949	7.075	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	9113283	APYFMZFICPNNQH-VWLOTQADSA-N	510.030	5.834	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1	17166794	WVVSWHRKCNRXOK-DCEDVJGZSA-N	524.013	5.063	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100575810	FGNCROYSVPVVHT-PPHZAIPVSA-N	544.906	7.884	30	50	KKEA	
CCCCCCCCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21	100658427	DINHUIMGKQIYMY-UHFFFAOYSA-N	539.701	7.905	30	50	KKEA	
Brc1cccc(Nc2nc(N/N=C/c3ccc(/C=N/Nc4nc(Nc5cccc(Br)c5)nc(N5CCOCC5)n4)cc3)nc(N3CCOCC3)n2)c1	150347333	HKNWLANFYZJICU-DITNJDIQSA-N	830.550	5.634	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150461046	DYYSCCKMEOSIMP-NNZNMFTDSA-N	649.794	7.722	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150463870	GHIQIZFTIAXKMO-WENCHWOGSA-N	657.814	7.358	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc(C(C)C)cc2)CC(=O)O3)C1=O	217955986	BNCSSELONJJLDH-QMPKWXHSSA-N	500.547	5.893	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCC[C@H]2[C@@H]3C=C[C@H]4[C@@H](CCOS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@H]2[C@H]5[C@@H]34)cc1	248019350	LVQGKIBIYWIVRS-VXTUSRLFSA-N	554.730	5.291	30	50	KKEA	
CC(C)=CCC[C@]1(C)C[C@@H](O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	255964742	BLDWFKHVHHINGR-HLQMELBASA-N	646.777	6.650	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)OCCCCCC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525091	VLMAOZSPUIFNLW-BECWVAMFSA-N	530.903	11.135	30	50	KKEA	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2C[C@@H](NC(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)[C@H](c3cnn(C)c3)C2)ccc1Cl	1875294086	MFHNBGUVZONZHG-ORBKSGFDSA-N	783.367	6.302	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nc2sc3c(c2c1=O)CCCC3	1746390	SZRAXSYIQGVLOY-UHFFFAOYSA-N	503.693	6.214	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(C#N)c1-c1ccc(C(C)C)cc1	2789353	ZLWVTVJRPVJIIJ-UHFFFAOYSA-N	543.736	9.385	30	50	KKEA	
COc1cc(/C=N/c2ccc(-c3ccc(/N=C/c4cc(OC)c(OC)cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])cc1OC	2894959	WBVJQBHVTFTKRN-LTTYKRRRSA-N	570.558	6.706	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8450862	ZQFLMJNTMHUAJG-UGDMGKLASA-N	544.051	7.729	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1cccc(Cl)c1Cl	12402384	ZWVBMPLXJPNTTQ-QGZVFWFLSA-N	513.490	7.359	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85588196	PWBBJQOVCTWPIM-FAYDGCQZSA-N	808.047	10.946	30	50	KKEA	endogenous,in-man
COc1cc2c(Nc3cc(Cl)c(Cl)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1	98208784	PQVSLWANEOVWPO-UHFFFAOYSA-N	530.456	5.190	30	50	KKEA	in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150343564	WRXCJQWYSUUELD-FQUZZJBASA-N	861.431	17.765	30	50	KKEA	endogenous,in-man
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1C	150606725	KZPBWTRQWVHPPQ-DWBFVIGNSA-N	704.805	5.458	30	50	KKEA	
C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1OC	217617843	LBRJLXKPXIYOQQ-GOSISDBHSA-N	530.529	5.284	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	245228735	DPRXSYGUKXKSER-FNKBUZRESA-N	598.526	7.724	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC2CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	245240178	MPGGPTSGIYWEOI-JHOOTERJSA-N	790.907	5.508	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1/CCC[C@]2(C)C[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)C[C@H]12	248274640	RNSFJPLUMBHVCW-VIUMQSSSSA-N	590.761	9.322	30	50	KKEA	biogenic
Brc1ccc2nc(NN=Cc3cn(-c4ccccc4)nc3-c3ccccc3)nc(-c3ccccc3)c2c1	252680063	VCHPRIKDMKQVGF-UHFFFAOYSA-N	545.444	7.358	30	50	KKEA	
CC[C@]1(C)O[C@H]2C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@@]6(C)O[C@](C)(CC)O[C@H]6CCC(C)(C)O)CC[C@@]5(O)C4=CC(=O)[C@@H]3C[C@H]2O1	253504828	FESPYCKPOIXEIG-NJYZEIMYSA-N	588.826	6.231	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C	257173017	AFMDVWTXOYCNIM-SRQSVJIHSA-N	529.725	6.367	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	257347440	IAEKFZXJTDNGTI-KVGJVNTBSA-N	542.870	9.190	30	50	KKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CC[C@@H](OC(C)=O)C(C)C)CC[C@H]32)C1	257349880	SASAMZMYJXSBKL-DNWZQKIHSA-N	500.720	6.680	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cccs1	2263863	GCUGGAWFNPIEGG-UHFFFAOYSA-N	503.678	6.509	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)nc2sc3c(c2c1=O)CCC3	2679588	NOKIDXRMYGXCQX-UHFFFAOYSA-N	543.636	6.534	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2774634	XNIBXTNAWSWDIG-FUFSCUOVSA-N	542.473	6.597	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(F)cc2)c(C)c1	5357326	HRKZQJUARKGBLA-QFIPXVFZSA-N	536.581	5.423	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	85546471	SNKAWJBJQDLSFF-NVKMUCNASA-O	787.137	12.356	30	50	KKEA	endogenous,in-man
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	100674229	PDHCWTPGEZJJCU-GVXSCFBNSA-N	568.464	5.172	30	50	KKEA	
C=CCO[C@@H]1[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1=O	150388087	BKVVBCGLSZCQGE-VGYQUGCUSA-N	775.899	6.414	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)cc1	218116211	TTYNXEUCEHTTTN-VGBOAXCZSA-N	560.602	6.309	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(OC(F)(F)F)cc2)=C(O)C1=O)c1ccc(OC(F)(F)F)cc1	218509052	UYJJXHXBLZICNC-ROUUACIJSA-N	632.462	5.253	30	50	KKEA	
N#C[C@@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3cc(I)ccc3N12	245238615	WMKOBBDOOLIQTJ-DPRQWMOBSA-N	527.365	5.575	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C[C@@]3(C)C(=C2)CC[C@@H]2[C@H]3CC[C@@]3(C)[C@@H]2CC[C@]3(C)O)CCO1	253534113	ZKLSMMQOZBNCNB-OPWLBXEESA-N	556.744	5.014	30	50	KKEA	biogenic
C=CCCC1(C(=O)N[C@H](CNC(=O)[C@@H](C)CC=C)c2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1	1875295476	ZDOGYAFDEOFYIL-RPLLCQBOSA-N	539.761	6.279	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	5355279	BYKXEOZUEXTFEF-XMMPIXPASA-N	562.688	6.416	30	50	KKEA	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Br)cc1	20228631	DLUZNRDICGTFDG-ZMOGYAJESA-N	509.809	5.003	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100562441	LQNXCHSXPRFQIS-QYBDOPJKSA-N	588.926	6.768	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100562443	LQNXCHSXPRFQIS-DWXRJYCRSA-N	588.926	6.768	30	50	KKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C/C=C/c2ccccc2)CC1	100692958	WMBAZZALXUPHRU-SAPNQHFASA-N	519.737	7.406	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1	150426366	YOQFDFNZDWOERT-WBMUNJTESA-N	634.135	6.220	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150441380	MBTWBXNHEUVLFF-URAOTHONSA-N	652.969	7.191	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150459180	HGKKTZNKTYTPJK-JVJOXMINSA-N	634.179	7.222	30	50	KKEA	
Cc1ccc(Nc2c(Nc3ccc(/N=C/c4ccc5ccccc5c4O)cc3)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])cc1	150489317	BDCATMLINVXGSX-XKEUZUKWSA-N	720.623	9.564	30	50	KKEA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)ccc1OCCc1ccc2c(c1)CCO2	218118832	VEZMXOBNDOHHSL-VZZDOBOISA-N	620.654	6.326	30	50	KKEA	biogenic
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(CC)cc3)C(=Nc3ccc(CC)cc3)S2)cc1	239165257	NUCGMDJORDKNFP-AREMUKBSSA-N	501.652	6.375	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C	239302887	FTQDJVZNPJRVPG-LWJKXKGZSA-N	512.731	6.983	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)/C(C)=C(\C)C(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@@]6(C)[C@H]7CC[C@H]6CCCCCCCC)C5)CC[C@@]4(C)[C@@H]3CC[C@@]12C	253505778	LMRLDJDATYPZAG-ODNXCMJBSA-N	881.424	16.806	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C[N+](C)(C)CCO[P@](=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016452	WDTDXEZJIUAULM-XLQVAGKTSA-O	801.164	12.746	30	50	KKEA	
C=CCC[C@H](C(=O)N(CC)CCN(CC)C(=O)C1(COCC=C)CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	1776004917	RMNWNTQASOOAKZ-NDEPHWFRSA-N	569.787	5.653	30	50	KKEA	
C=C(C(=O)N(C[C@@H](CC1CC1)OC)[C@H](C(=O)Nc1ccc2c(c1)CCC2)c1nc(Br)c(C)cc1F)C1CC1	2325839348	QPTXUJQWMYYJHP-SQHAQQRYSA-N	584.530	6.070	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2OC)cc1	801124	QCLBTILWSZSRMP-QXNWPYRLSA-N	523.629	5.851	30	50	KKEA	
CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c1	2777107	AQRIBSLWHKVYPI-UHFFFAOYSA-N	554.741	7.265	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	4067770	RSUQDEWSBQLXBU-XMMPIXPASA-N	542.426	5.273	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	5355707	FMIDGHKECXYUNX-VWLOTQADSA-N	554.624	6.512	30	50	KKEA	
CN(CCN(C)/N=C/C(Br)=C\c1ccccc1)/N=C/C(Br)=C/c1ccccc1	25691669	VMAPIJPUAVPTJE-XOZSCMNESA-N	504.270	5.694	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	97966767	HDDYYJJOXRNFNW-MUUNZHRXSA-N	543.620	5.402	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97976987	FRARYUNXAAWPBM-OAQYLSRUSA-N	518.784	8.919	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	100559343	MGZSQHBGHWAAHA-RCRUUEGKSA-N	560.046	6.038	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F	150385497	QSTAMEPSOLLUIP-KSNOWIBYSA-N	629.537	6.721	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1	150409752	AOELLSRNDQRGSZ-JRPXNJEYSA-N	634.523	6.156	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150462762	RXELSXPDPPZQLN-JNYBUSFRSA-N	682.223	8.013	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1I	150481645	GHKLVMIFQUTKOF-CRCYZHLCSA-N	773.390	6.001	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	253502287	BVMVRPVYRJQROP-XHNCULCTSA-N	556.872	9.095	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@@H]5C	1772491562	BVMVRPVYRJQROP-AITUPEDLSA-N	556.872	9.095	30	50	KKEA	
C=CCCC[C@H](C(=O)N[C@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)C[C@H]1C)c1ccccc1	1875295511	ZWVVRUDJCUMPGW-IDTFQEBLSA-N	620.215	6.438	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)[C@@H]1O	2080792957	KQKIBPHENIYGEF-VQYHYNSWSA-N	741.990	5.238	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063273	HSUCNGJQAHJWEL-NYFMKLKXSA-N	533.668	7.113	30	50	KKEA	
CCCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	2958873	XERADPBQBXRBEI-UHFFFAOYSA-N	564.460	6.489	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	9600808	XFHJHCYKLAVHCL-KMRXNPHXSA-N	524.057	6.451	30	50	KKEA	
C[C@@]12C[C@@H](c3ccc(O)cc3O1)[C@]13O[C@@]1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1[C@@H]3C2=O	44281790	MSVXRBNAPJJEDX-TYCYSSHZSA-N	592.556	5.634	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	79515514	RJECHNNFRHZQKU-WYIFMRBMSA-N	651.117	13.977	30	50	KKEA	biogenic,in-vitro
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97970954	DXYCMAVYPSEBEB-SSEXGKCCSA-N	540.660	5.183	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCCN(CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C(=O)CCCCCCCCCCCCCCC	97973071	YUHCVOIZLYHJDR-UHFFFAOYSA-N	822.660	14.796	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1	100650190	ZHOLAAVKNWIOOZ-NRFANRHFSA-N	545.821	5.648	30	50	KKEA	
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1cccc([N+](=O)[O-])c1)=N\NC(=S)NN	101130948	OHJFKZOIHLPTII-OMSPAQSRSA-N	580.699	5.635	30	50	KKEA	
Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)c1	150369871	NBNLNYUKNSLLRI-UHFFFAOYSA-N	633.401	8.194	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1	150435568	ZZILABCOXMIXAC-RBHLQMETSA-N	760.721	9.065	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150445584	WLDZAZUWZKYCOL-QZDFLZESSA-N	647.778	7.359	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(OCc2ccccc2)c1	169617779	OLEOOCSRPJRCNO-JGYLIQDTSA-N	581.709	6.986	30	50	KKEA	
C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)CN1C	253504798	DUWJWUDMHJCAJI-VMRCNRFDSA-N	589.865	6.487	30	50	KKEA	
CCCCCCCCCCOC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	253531085	GBZGWSBLYQDGKR-WKGUAKOKSA-N	587.011	12.407	30	50	KKEA	biogenic
C[C@H](OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@H]1CC3	257350296	WDFQMBJDBZUZNP-YRBQVAORSA-N	540.700	7.360	30	50	KKEA	
O=C1C(=CNc2ccc(/N=N/c3ccccc3)cc2)C(=O)C(=CNc2ccc(/N=N/c3ccccc3)cc2)C(=O)C1=CNc1ccc(/N=N/c2ccccc2)cc1	685944708	ULTGUNFOPNHUEN-KZAQIZKFSA-N	747.819	11.942	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	1501017270	KDEYEEYMIPNKIJ-JOGSOXBJSA-N	974.412	8.332	30	50	KKEA	
O=C(CS[C@H](c1ccccc1)c1ccc(Cl)cc1)Nc1cccc(C#Cc2cccc(C(=O)O)c2)c1	1875352417	GPMTWYVDOYAPLO-GDLZYMKVSA-N	512.030	6.899	30	50	KKEA	
COCO[C@@H](C)c1cc(F)c([C@@H]2NC(=O)N(Cc3ccccc3)C(c3ccc(Br)cc3)=C2C(C)=O)cc1Br	2325835358	JPQMZIVMFRMZQB-MYUZEXMDSA-N	646.351	7.299	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	666852	SGQWEAFHYMBTET-QXNWPYRLSA-N	539.628	5.817	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	2757961	MJQQIMJHCHDHRC-JQJBXXCASA-N	597.664	5.613	30	50	KKEA	
O=S(=O)(/N=C1/C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl)c1ccc(Cl)cc1	6184002	MTQNCTBUZHLQDO-ZLNINVEZSA-N	558.679	5.779	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411760	HJLYAAVAPLNEFT-XHCCPWGMSA-N	502.611	6.286	30	50	KKEA	
Cc1ccc(C)c(OCCn2cc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCC4)C3=O)c3ccccc32)c1	139553780	BZEFCRKIENISPM-NWMGRTOXSA-N	535.713	7.884	30	50	KKEA	
COc1ccc(C(OCCC[N+]2=C(/C=C/C=C/C=C3\N(CCCOP(OCCC#N)N(C(C)C)C(C)C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)(c2ccccc2)c2ccccc2)cc1	150369066	WQVYZWOFBGLVGB-UHFFFAOYSA-N	944.234	13.947	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2c1O	150391103	BJZGMXDCMZZBPT-WYYOLBRMSA-N	898.205	13.267	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150461143	FEIIJYJUZCVHIQ-NNZNMFTDSA-N	689.831	7.887	30	50	KKEA	
Cc1ccc(N2/C(=N/c3ccccc3)SC/C=C\CS/C(=N/c3ccccc3)N(c3ccc(C)cc3)/C(N(C)c3ccccc3)=C\2N(C)c2ccccc2)cc1	150653868	LPPJANLELVAQFQ-CNYNCJHQSA-N	771.072	12.427	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CCCCCCCC(=O)O	205696433	NQJLCZWOOVLQNP-UMSFTDKQSA-N	566.952	12.116	30	50	KKEA	in-vitro
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@@H]3CC[C@@]12C	253497621	ZMWGTNHAGAIBGN-FQZSYWNPSA-N	520.798	10.209	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253499607	LHYSLMYPHSEIKW-GFMVODIGSA-N	548.852	10.085	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253506190	QTZICMUAXVGJBF-AMPWJGPESA-N	598.865	8.072	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496471	ISKUBHYPLQMTBH-GRTDFDQMSA-N	943.099	8.954	30	50	KKEA	endogenous,in-man
CCCC1(C)C(=O)C=CC(=O)C2(CCCCC2)C(=O)C=CC(=O)C(C)(CCC)C(=O)C=CC(=O)C2(CCCCC2)C(=O)C=CC1=O	1088598629	QZLYEQZTOOMESK-UHFFFAOYSA-N	632.794	6.291	30	50	KKEA	
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@@H](c2ccc(C(C)C)cc2)N2CCCCC2)cc1	1775975031	BJNTWEMKSQXSPT-DHUJRADRSA-N	598.860	9.804	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2C[C@@H](C)N(C(=O)C(C)(C)CC=C)C2)c1	1875294517	HTWUWGPHYQQISY-TZIWHRDSSA-N	578.562	5.696	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	5356959	BHNPMPBMDCCHIO-FQEVSTJZSA-N	542.997	5.082	30	50	KKEA	
COC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575118	UMADKHFVSXRTGY-WUJLRWPWSA-N	510.096	5.032	30	50	KKEA	in-vitro
CC(C)(C)NC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576254	LPRQMJOAXBSUJI-SVRRBLITSA-N	551.193	5.774	30	50	KKEA	
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O	85601542	QNDVLZJODHBUFM-WFXQOWMNSA-N	805.015	5.214	30	50	KKEA	in-vivo
O=C(C(=O)[C@H](c1ccccc1)[C@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1	100660295	GJTHMHRZFIJUGA-MKTDKWDHSA-N	532.639	7.816	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	100726563	GYEDEPQWUIYHTH-HSZRJFAPSA-N	555.031	8.406	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC(=S)N3CCS(=O)(=O)CC3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150354983	OUGOPIOQANCAOY-JFALYFJISA-N	965.101	6.187	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1cccc(Br)c1	150494869	KSKQJEYBQNXDSJ-VCIFXJJASA-N	773.521	9.859	30	50	KKEA	
CCCCCCCCCC[C@@H](CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(C[C@H](CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1	203797081	LTFXMPXYDRPSSF-AWSIMMLFSA-N	861.444	17.412	30	50	KKEA	
C=CCO[C@H]1[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1OCc1ccccc1	228900889	ACACVISMIMMNCY-URNDJICFSA-N	504.579	5.070	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1C[C@]2(CCCOC2)CO[C@@H]1C)CC[C@](C)(/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O1)O[C@](C)(C[C@](C)(O)C(=O)O)CC[C@@H]2O)O3	247645408	JSUIGYVDMASVTL-WGQYZEQXSA-N	833.069	5.504	30	50	KKEA	in-vitro
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCc5c(C(=O)O)[nH]c6ccc(OC)cc56)CC[C@]4(C)[C@H]3CC[C@@]21C	253505320	JRUNXVYFOIYFBW-VIUBMCBZSA-N	601.744	5.233	30	50	KKEA	biogenic
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O	255976765	HMMGKOVEOFBCAU-DSUASRDWSA-N	512.731	6.839	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	1772491624	NPJVQQMSVNRXBF-XBMNLIMUSA-N	561.723	5.065	30	50	KKEA	
Cc1cc(C)cc(Oc2ccc(CNC(=NCCc3ccc(F)cc3)NC[C@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2C)c1	2325836725	TVJGMNMVLRGIKE-ZUKKLESISA-N	632.821	7.582	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	861356	OKKSRFULAWPCKJ-KCWXNJEJSA-N	550.051	6.121	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1	1820764	OJMVIFLAWHUZLZ-RRAHZORUSA-N	559.695	6.081	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC	2731698	UONYBUPCUXDFNQ-NIYFSFCBSA-N	512.071	6.007	30	50	KKEA	
CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C#N)cc1	2773514	BEDIJSJYCSLLGG-GOSISDBHSA-N	505.643	8.478	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1	20065368	QKWLJBVDQKSNNY-AREMUKBSSA-N	504.652	5.556	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@H]3c2ccc(F)cc2)cc1	33354705	CJVQAHSAWKYOOD-UDNBHOFDSA-N	553.033	7.702	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNc1c(Cc2ccccc2)c(C)c(C#N)c2nc3ccccc3n12	100733148	LFCFVAKYWPNYMZ-UHFFFAOYSA-N	564.862	10.932	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(C)C)OC(=O)CCCCCCCCCCCCCCC	138230602	ALRIWCIIGVAXHV-DHUJRADRSA-N	595.994	10.966	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457540	ZXSIOKUULPFQPW-UZGIXAGNSA-N	675.804	7.497	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150460278	JIBTYEHTTBGWEJ-VXJPNWOUSA-N	646.762	6.568	30	50	KKEA	
O=C(NCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150461915	ZCIGXLUYTDHBRN-UHFFFAOYSA-N	952.212	9.238	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	150559744	MBNMYHRROGWUAS-AWYUTHGESA-O	877.262	14.191	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OC(=O)CCCCCCCCCCCCCCCCC)c(C(=O)CCCCCCCCCCCCCCCCC)c1	150620383	RFNXFGIQNLUECQ-UHFFFAOYSA-N	909.519	20.465	30	50	KKEA	
CC1(C)OB(c2ccc(CCN(C(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cc2)OC1(C)C	725325656	SWYCPMZDHKHRGC-UHFFFAOYSA-N	515.415	5.504	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525122	LHYSLMYPHSEIKW-YWQSNOBPSA-N	548.852	10.085	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2C)cc1OC	1460964	FZNJMVBEJCGEFK-GTYOFVGBSA-N	522.645	6.321	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757887	TVDMOJUSJNCZDC-IADCTJSHSA-N	524.573	5.579	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C	9185674	DDFLZMDHMYDWMN-QFIPXVFZSA-N	518.591	5.203	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100678918	DGOZZONNNNBVAX-JOCHJYFZSA-N	552.580	5.042	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C(C)=O)c1cccc(-c2cc(=O)n(-c3ccccc3)n2C)c1	100854458	SPTFQWBKOUWPFH-UHFFFAOYSA-N	531.785	8.677	30	50	KKEA	
CCCCCCC(=O)C/C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104162440	KYEMXGSXHWKQNV-MUGXBBEHSA-N	587.677	7.210	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	150340040	JFGIMQPGGNOOHN-LXXIDKMWSA-N	919.555	19.549	30	50	KKEA	endogenous,in-man
C/C(=N\OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1	150369276	WVTYTLRMKBCQLO-QQMJPZKZSA-N	658.325	9.060	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC	230603284	GNCZTBXGLUHKAP-LXNLGIMZSA-N	775.058	11.003	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	257360811	IZGIQQFCMXUBRR-XNPXAGKCSA-N	691.906	5.392	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1O	261523951	UBXIJOJXUFYNRG-OFYLADBQSA-N	953.094	8.896	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C1=O)cn2C	263586115	QKRCWOKKOFFQPJ-GRXZTXSZSA-N	558.590	6.218	30	50	KKEA	biogenic
CC(=NCCCC/N=C(C)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F	1857666372	QPCPZROEXPJHRP-MUYVWZPSSA-N	596.576	6.504	30	50	KKEA	
Cc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(Br)cc3Oc3cccc(Cl)c3)c(=O)n2-c2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-]	1875320740	WREVXNYRHXHFMY-ZCWQOLKASA-N	752.933	7.031	30	50	KKEA	
CCCCCCCCN=C1N=C2C=CC(C)=CN2C(=O)C1=Cc1sc(=S)n([C@H]2CCS(=O)(=O)C2)c1O	2082929047	XPOQJNAFWCRFFZ-SFHVURJKSA-N	548.756	5.201	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757628	DQTOFVYADMSLQO-KCWXNJEJSA-N	566.912	7.794	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OCC)nc2scc(-c3ccc(F)cc3)c2c1=O	6147782	JEVIDXXKJQUATA-UHFFFAOYSA-N	601.703	5.514	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	33354984	AERKSHSLNAQWEZ-ZRJLEYOISA-N	599.615	5.261	30	50	KKEA	
COc1cc(C=C(C(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O	72110188	AYIYVEPNEPUJCF-GNXRPPCSSA-N	530.573	5.384	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC	85587749	NBEADXWAAWCCDG-QDDWGVBQSA-O	730.089	10.967	30	50	KKEA	endogenous,in-man
O=C(c1ccccc1)N1CCN(c2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)CC1	95100417	JAAHSYJYWCWEOO-UHFFFAOYSA-N	705.344	6.683	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)[C@@H]1O	97944299	GCHVTEWZZDWDIA-FGIQPKRHSA-N	723.089	10.610	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	97969463	OLRSOERJFFSIBI-PMERELPUSA-N	588.701	5.520	30	50	KKEA	
Cc1cccc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c1	100437472	FADPGLBARHIYQE-UHFFFAOYSA-N	562.689	7.625	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	100732691	PDHCWTPGEZJJCU-NQHRYMMQSA-N	568.464	5.172	30	50	KKEA	
COc1ccc(-c2cs/c(=N/c3ccc(Cl)cc3)n2/N=C/c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)c(OC)c1	150608243	JYORJJZVGJJAPA-XKJZEGNUSA-N	632.495	8.168	30	50	KKEA	
O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccc3ccccc3c2)N1C1CCCCC1	223210351	XEESYKDTYABITB-AGJGHCONSA-N	523.614	7.945	30	50	KKEA	
CN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccc(Br)cc23)S/C1=N\c1cc(Cl)cc(Cl)c1	225385917	FEHXEWZFIVJFLP-RDOAIGANSA-N	538.254	5.430	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	239338810	LGSLFLGFTDVEAZ-BCSOALRTSA-N	614.533	6.187	30	50	KKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	252695374	ZATVJUKEEGPYDP-GJLUEEPOSA-N	529.677	5.252	30	50	KKEA	biogenic
CC(C)(C)OC(=O)NC(=NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	526061659	JGEWUYSTHGIDHO-SANMLTNESA-N	706.882	5.668	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525086	NCLKUEFDBFUEAL-VTIREGEKSA-N	541.216	10.554	30	50	KKEA	
c1ccc(CC2CCN(/C(=N\c3sc(-c4ccccc4)nc3-c3ccccc3)c3ccccc3)CC2)cc1	2050025110	UFWXCTCKCQMIJA-HIELXXDYSA-N	513.710	8.510	30	50	KKEA	
Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325899072	MHPHWIJUHSUIRD-MYLCPLCOSA-N	679.004	5.265	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2776065	XVMUNAZOEPZHEU-HOYKHHGWSA-N	514.847	6.416	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	8780640	FFADTWNXPGLRJO-ZBLYBZFDSA-N	507.652	5.449	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCCCC)c(OC)c2)cc1	16730024	IALZFGZBKJIVTJ-MUUNZHRXSA-N	533.621	6.425	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	59758368	XKNBWZPORBCEHI-QHCPKHFHSA-N	546.722	5.754	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(OC)c2)cc1	100679863	ZFBGRWMOAONXFM-QHCPKHFHSA-N	550.633	5.599	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150357884	HMIFBOVAIYAEFO-DMVFSZKGSA-N	855.383	17.093	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	169722868	NLGQVCOHKYKWAW-HKBQPEDESA-N	564.767	7.576	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]5(C)CC[C@@H]43)C2)cc1	257348040	AVQBQWFDIBNPRK-REFKIHNFSA-N	552.865	9.132	30	50	KKEA	
CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C=C2C=C(c3c(C)cccc3OC(C)=O)OC=C2C1=O	2332926203	ICNBSDULKWXIKX-QLIXZNOLSA-N	520.622	6.108	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2Cl)cc1	2758136	OPEUNFFSXZAQKP-DJUQAAIZSA-N	528.048	6.496	30	50	KKEA	
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)[C@H](F)C(F)(F)F)cc1Cl	8214421	PWPJGUXAGUPAHP-CQSZACIVSA-N	511.152	6.106	30	50	KKEA	biogenic,world
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	59706307	MREUJAHYIJDZSX-RCRUUEGKSA-N	618.524	6.537	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12	100038118	IQMKPBFOEWWDIQ-ZRJNXXGPSA-N	594.625	7.205	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(Br)c2)cc1	100680281	JFXWOLRYZGRNCK-QFIPXVFZSA-N	599.503	6.353	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	100702093	RCCTVJDTQDRAKX-SFHVURJKSA-N	527.902	5.843	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@H]2OCc2ccccc2)cc1	101137119	KHNVYKHXMVIBEJ-UYEZAFAQSA-N	574.695	5.813	30	50	KKEA	
COc1ccc(CC/N=C2/C[C@H](c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C[C@@]2(C)O)cc1OC	111092227	TYHNYIKMAKFKGA-IQIGRDRVSA-N	532.681	5.145	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150400391	JCHJDZDRCWEQQN-ICACTRECSA-N	648.550	6.589	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)OCC	150472572	AZXSNBDMSYYFJF-ZEEKBPLESA-N	661.861	8.094	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(OC)c(OCC)c1	150473192	ZOGWNZFMTIWZLA-OLILMLBXSA-N	644.559	5.815	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(N2N=C(NC(=O)c3ccccc3S(=O)(=O)O)[C@H](/N=N/c3ccc(O)cc3Cl)C2=O)cc1	150594975	AAFSBMVDPXCRIT-ANTMBVTHSA-N	802.416	8.790	30	50	KKEA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(B3OC(C)(C)C(C)(C)O3)c(F)c(I)nc21	169794202	MZHMAZCHBDRSCC-UHFFFAOYSA-N	544.334	6.103	30	50	KKEA	
COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccccc34)C5=O)c(=O)c2c1	253412626	ROMZRHSJGOMARN-SNVQLJJKSA-N	519.509	5.351	30	50	KKEA	biogenic
O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253412830	SELCESBFBTZXJY-CMBCABCVSA-N	532.426	6.119	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCCO[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO	1501018287	LWYUTLRJYNFGOP-INSSKLQOSA-N	721.054	11.394	30	50	KKEA	
CO[C@@H]1O[C@@](OC)([C@H]2OC2(C)C)C[C@H]1[C@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	1772820083	LUGXHMKUSQNWEN-ZAVKGKEPSA-N	516.763	6.482	30	50	KKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1	2106106	PHMNXYQNYZNWDC-QGZVFWFLSA-N	519.621	7.060	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	2544469	KYVVJAWZDLMPMR-JFLMPSFJSA-N	546.874	6.431	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC2=C(C(=O)C[C@@H](c4ccc(OC)cc4)C2)C3c2ccccc2)cc1	19899434	JHRDYEZITUIHKY-ZEQRLZLVSA-N	505.614	6.192	30	50	KKEA	
CC#Cc1ccc2c(c1)C(CC[C@@H](C)CCCC(C)C)(CC[C@H](C)CCCC(C)C)c1cc(C#CC)ccc1-2	71775081	ZNUBKBKYSFWKMS-MEKGRNQZSA-N	522.861	11.181	30	50	KKEA	
CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2	95561972	RCWNBHCZYXWDOV-VSFMGBBVSA-N	630.778	7.269	30	50	KKEA	biogenic,in-vitro
CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	100079664	KGDBLLAEZBFXTN-QXNWPYRLSA-N	547.139	7.424	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	100680403	PLBUWKQJWBYOHP-GDLZYMKVSA-N	624.715	7.548	30	50	KKEA	
CCCCCCCCCCCC(=O)NCCCCCCCCNC(=O)CCCCCCCCCCC	100924643	MKFRXAKGBDUBBD-UHFFFAOYSA-N	508.876	9.401	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2c3ccc(cc3)CCc3ccc(cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	101015280	YWGAOZNWRZXSJO-RNPORBBMSA-N	548.682	5.995	30	50	KKEA	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N/N=c2\sc3ccccc3n2C)cc1	102313174	BYPGLGJEDAFQBN-GCUVURNUSA-N	622.923	6.794	30	50	KKEA	
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21	150338715	QPMIVFWZGPTDPN-UHFFFAOYSA-N	985.551	9.209	30	50	KKEA	in-vitro
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150417223	HCAHEUHRPNCUGH-QBCYBHDASA-N	643.787	6.886	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1C	150481128	PPIITFQNTLESFE-UHFFFAOYSA-N	690.644	9.111	30	50	KKEA	
CCCCCCCCCCCC(=O)O[Sn](CCCCCC)(CCCCCC)OC(=O)CCCCCCCCCCC	169808426	XHGCVHPVWFHMLR-UHFFFAOYSA-L	687.679	12.517	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	195966738	GQOBJNOATQOLJE-QZYFGZMGSA-N	707.007	10.728	30	50	KKEA	
O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1	253407819	KFDMSDYLRRDLBP-QVISHHADSA-N	536.492	5.473	30	50	KKEA	biogenic
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	253501803	VVPXASQNOLYBCR-WQQMOJNQSA-N	673.932	5.792	30	50	KKEA	
CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257359352	ZTXJEKUSJCAIBH-MVXASDQTSA-N	566.892	9.522	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017444	YVBUQOZKCCPFCZ-NDVYHRLXSA-N	888.234	5.768	30	50	KKEA	
C[C@H](/N=c1\scc(-c2ccc(N3CCOC3=O)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Cl)cc1Cl	1875320198	KULCLKGUMCSXOB-HTHHYPBSSA-N	640.505	6.704	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc3c(cc2Br)OCO3)cc1	1129927	FUKDUHQIGAJSOT-DEOSSOPVSA-N	539.426	5.429	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4067846	AQLAIWANRXAKMY-VVFBEHOQSA-N	523.629	6.069	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccc(C(C)C)cc1	8450353	PDNRZSQYHQTQRF-WJOKGBTCSA-N	616.556	7.162	30	50	KKEA	
N=C1O[C@H](c2cccc([N+](=O)[O-])c2)C(=N\Nc2cccc3ccccc23)/C1=N/Nc1cccc2ccccc12	25585389	SMAUYRZONZNLJF-HMCZTYNUSA-N	514.545	6.886	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	33355499	ALMHBFVIOBNKKR-JOCHJYFZSA-N	600.005	5.460	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	59844522	HCHAZMKINHPORA-HRSKYJMSSA-N	534.565	5.035	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1	97966781	MXNCAJFVHYLHDN-MUUNZHRXSA-N	535.556	5.656	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S	100872050	RKIXBBOLJPPVGB-LCUIJRPUSA-N	535.735	6.221	30	50	KKEA	
COc1ccc(C(O)(c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc(OC)cc2)cc1	150352311	WKTBNLMPYCYJER-UHFFFAOYSA-N	766.488	9.930	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5F)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150459191	DKYTYDLUXGBXFD-NBXYUPGTSA-N	665.768	7.498	30	50	KKEA	
COc1ccc(/N=C2/S/C(=C/c3cc(Br)c(OCc4ccccc4C#N)c(Br)c3)C(=O)N2CC(C)C)cc1	150476458	UFAIIZMZAVMJAL-MQJKTGOFSA-N	655.412	7.931	30	50	KKEA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)C(=O)N1c1c(F)c(F)c(F)c(F)c1F	245253606	JDRWLVAGSXHNPM-OAKIORGXSA-N	670.545	5.777	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1	888089025	DASTYIAKWPWSIQ-YOCFKPDDSA-N	693.145	6.004	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCc1ccc(/N=N/c2ccc(CCCC)cc2)cc1	1501017098	GSDWUNYUZXXUAG-MKVJPAFLSA-O	831.109	12.324	30	50	KKEA	
C#CCCCC1(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C)N=N1	1501018199	XBLDRLHMTZEHJM-PSXMRANNSA-O	743.000	9.849	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491761	KVPMCLKPCBKTGV-KFMLYZHJSA-N	514.835	10.418	30	50	KKEA	
C=C1OC(=O)/C(=C(\O)[C@H](C)[C@H]2[C@@H](/C=C(\CO)[C@@H]3O[C@H](/C=C/C[C@@H]4CC[C@H]([C@@H](C)OC)O4)CC[C@@H]3C)CCC[C@H]2C)C1=O	2332918157	VWTZTAGDUMCULM-SIAJIFGVSA-N	586.766	5.758	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	688440	FKIJNTSYNQKBLL-HXUWFJFHSA-N	517.767	5.012	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cccc(OC)c2)cc1	1460971	GDKQKOOTDWDHKY-JPZYQRIQSA-N	554.643	5.721	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	2772158	YDQPDIAAXXLVFS-CJAUYULYSA-N	560.872	5.662	30	50	KKEA	
CC(C)OC(=O)CC(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N	8809600	UXNNUFVWUNXPHB-UHFFFAOYSA-N	509.425	6.053	30	50	KKEA	
COc1ccc([C@H](CNC(=O)c2ccccc2Sc2ccccc2C#N)Cc2ccccc2)cc1OC	9614299	INNFOGYTWWKYBC-VWLOTQADSA-N	508.643	6.483	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccs2)cc1OC	13081116	IELDSQJFOKRGPB-WRONEBCDSA-N	514.647	6.074	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(F)c2)cc1	16730269	BMQCETMJVAMGAN-NRFANRHFSA-N	524.570	5.339	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2	27550817	ORIJFVGZWBZVCO-NRFANRHFSA-N	520.642	7.040	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	35973751	VWJNVABPOKXZTD-AZVSZNIFSA-N	505.611	5.416	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950765	KKNHUPAPBMHUOV-JOCHJYFZSA-N	648.910	8.481	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150355866	BLIGKERFCBUUQF-MFERNQICSA-N	793.312	16.038	30	50	KKEA	endogenous,in-man
Fc1c(F)c(F)c(Sc2c(F)c(F)c3c(F)c(Sc4c(F)c(F)c(F)c(F)c4F)c(F)c(F)c3c2F)c(F)c1F	150455261	YEDFUPRVYVDBMQ-UHFFFAOYSA-N	632.344	9.368	30	50	KKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=C(O)C1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	217964255	DWTYUANUZXYXKT-DNQXCXABSA-N	720.900	8.057	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609462	SNPQGCDJHZAVOB-GDOBEPGNSA-N	814.287	10.732	30	50	KKEA	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254438407	RKWNQZAGHWKBAH-GNKVUKAFSA-N	820.933	5.089	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]5(C)CC[C@@H]43)C2)cc1	254626211	AVQBQWFDIBNPRK-VGIGTLECSA-N	552.865	9.132	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OCCc5ccc6c(c5)CCO6)c3)CC(=O)O4)C1=O)cn2C	263584756	AFDYYMWSOOZPGT-DSJYFCJCSA-N	643.692	6.809	30	50	KKEA	biogenic
C=CC[C@H](C)C(=O)N1CC2(CCOCC2)C[C@H]1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1	1875294926	PPQFAXRCQCONGV-UPVQGACJSA-N	634.626	5.714	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1082055	UKPQXGLLCQUQJB-VKGTZQKMSA-N	566.492	6.314	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(O)cc2)cc1	1460967	UCRJHGJVSPHDON-IIMAJNMQSA-N	540.616	5.418	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461086	TULDWSLHSPHYAQ-JPZYQRIQSA-N	554.643	5.727	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	2757449	TWVXWXWWTBLVCL-KCWXNJEJSA-N	560.046	6.038	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1O	9370854	HLJFWCUZZDAZEI-AREMUKBSSA-N	502.567	5.060	30	50	KKEA	
CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC	87529243	RHODCGQMKYNKED-SXOMAYOGSA-N	623.765	6.829	30	50	KKEA	in-vitro
CCCCCCCCCCOc1ccc(C(=O)NC[C@@H]2CCC[C@@H](CNC(=O)c3ccc(OCCCCCCCCCC)cc3)C2)cc1	100727829	QOUVTRRKNBDAHD-LQFQNGICSA-N	663.000	10.692	30	50	KKEA	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1	150663593	HHHWOJPZAAIUTQ-LRHJBHCZSA-N	721.872	6.372	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCC	253609464	SNPQGCDJHZAVOB-XMJQVTDXSA-N	814.287	10.732	30	50	KKEA	
CO[C@H]1C[C@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O	936069342	AFJYYKSVHJGXSN-IVTJEBCSSA-N	769.973	6.070	30	50	KKEA	
CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1C(=O)Nc1ccccc1	2325809560	IVIZDMWCJUPQSO-ZDCRTTOTSA-N	544.651	6.696	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1	1003354	MAONXHJBGQWIMD-VWLOTQADSA-N	524.545	5.099	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461007	KXRBIGHBSVRNDD-WKRVVKTRSA-N	554.643	5.727	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(C)s2)cc1OC	20418778	BDHVEPWHTQRKKY-URAOTHONSA-N	528.674	6.382	30	50	KKEA	
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1C#Cc1ccccc1	26578176	QFLOJAMZLQXHFS-SANMLTNESA-N	522.557	5.158	30	50	KKEA	aggregator,in-vitro
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc3c(c2)OCO3)cc1	29747961	BEOFNPMJUXRYNE-UKPGIYTDSA-N	568.626	5.441	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	85480048	SNKAWJBJQDLSFF-AOMFJDGTSA-O	787.137	12.356	30	50	KKEA	endogenous,in-man
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Br)cc1	97969475	WMPSTARILJXKMD-SANMLTNESA-N	550.449	5.951	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	100701600	QUOSMCFHZJLUNC-OAQYLSRUSA-N	543.432	8.140	30	50	KKEA	
C=C[C@H](Cc1c2ccccc2cc2ccccc12)O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CCN1C[C@H]2C=C	250518610	JLHIGLVWIHBWSL-FBPWIKRBSA-N	524.708	8.293	30	50	KKEA	
COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1OC	1430159	RNEFLBHOADPWOK-IBGZPJMESA-N	504.652	6.070	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC	2776469	XFFHRRFIWWOTIR-AFMDSPMNSA-N	526.029	5.299	30	50	KKEA	
N#Cc1ccc(Oc2cccc(Oc3ccc(C#N)c(C#N)c3)c2Oc2ccc(C#N)c(C#N)c2)cc1C#N	4256522	MFLZQJNCJGRBDB-UHFFFAOYSA-N	504.465	6.294	30	50	KKEA	
C=CCN1C(=O)[C@H](Cc2cccc(C)c2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	9031519	PTJYTCCVSYRKNH-BNEICHJSSA-N	508.441	6.080	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC(C)=O)cc1	19761338	SSIDHYMYMMSQMK-PQXCKQOFSA-N	508.014	5.969	30	50	KKEA	
C[C@@H](O[C@H]1OCCN(Cc2n[nH]nc2CN(C)C)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	27440858	USRYEHHMJIRICK-ZNZBMKLDSA-N	575.529	5.720	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100701904	URHYPPWYPWDNRB-NRFANRHFSA-N	543.432	8.140	30	50	KKEA	
N#CCCSC1=C(SCCC#N)SC(=C2SC(SCCC#N)=C(SCCC#N)S2)S1	101644067	OFNXHINRTQFOKX-UHFFFAOYSA-N	544.890	7.914	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12	150343663	YQOXWSXEKWONCV-KRDSDYOVSA-N	677.928	7.734	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCc1ccccc1	150439902	VYFRXGUGTUNNRV-HTDBSKDNSA-N	726.276	8.411	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCc4ccccc4)c3)s2)cc1	150472817	JBYJSYGGSIUHDS-ZORLYMSLSA-N	663.777	7.115	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)C(C)(C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	253502799	XXKAHEPTTFPVMT-NODIJLJMSA-N	551.719	10.118	30	50	KKEA	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC[C@@H](CCCC)NC(=O)C2(CC=C)CCCC2)ccc1Cl	1875294010	KOXSIPGRUVWSBG-RUZDIDTESA-N	604.188	6.402	30	50	KKEA	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CN(C(=O)C3(CC=C)CCCCC3)C[C@H]2c2ccccc2F)c1	1875294643	LINSCODDQNYNPG-BHDXBOSCSA-N	694.269	7.120	30	50	KKEA	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccc(C)cc2)cc(OC)c1OC	1250329	ZYFUAQQTTQNKKR-GZGVDWRWSA-N	574.677	7.235	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	1429718	YVQKVLFLQHQBKL-CRYYWNKWSA-N	518.610	5.905	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC	2757964	NNIVVZZCNIJWNM-FNZWTVRRSA-N	507.652	5.362	30	50	KKEA	
N#C[C@]1(c2ccccc2)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	4531600	ZJAFYEZEUCNYCN-TXTSNRKZSA-N	602.561	9.113	30	50	KKEA	
CCOC(=O)[C@@H](C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[N+](=O)[O-]	100660855	CZJGKIFOVQVZDU-AREMUKBSSA-N	555.756	7.628	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2C/C=C3\CC[C@@H]([C@@H](OCOC)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1	101142396	BXHIVACEXVISNH-DNPSKMBUSA-N	542.713	5.865	30	50	KKEA	
CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC	114146155	KHOXIGZKRZJQTF-MUUNZHRXSA-N	526.799	8.627	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl	150384841	PERNMKXXDXLODB-DNRSQYFGSA-N	641.042	6.114	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150460569	OGZWQOFRWNQHLP-RIEKNRFYSA-N	689.831	7.887	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c1OC	217994082	WZSORPBRYVAHHO-PUDRWSQFSA-N	538.508	5.719	30	50	KKEA	biogenic
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	245226080	HIGQXZHPJLAGRO-WINLKZGSSA-N	840.967	5.305	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	245226223	LCMBEQGDYIBKDI-FZLNEBMJSA-N	804.934	5.852	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	1772491108	SLEOSPFLNGKQLW-WFAIMIGFSA-N	592.908	11.469	30	50	KKEA	
COc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@H](c4ccc(OC)c(OC)c4)N(C)C)o3)o2)cc1	2050025090	SEQNPYKKFRMSQI-HSZRJFAPSA-N	518.570	5.126	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cccc(OC)c2OC)cc1	861381	YUNIIDWXEBEALJ-LGGPFLRQSA-N	531.649	5.950	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	1201744	IGNYOIWVTNDFDY-FYSMJZIKSA-N	542.426	5.097	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1	2759287	WGCGFJBJVVMPGW-MHZLTWQESA-N	564.513	7.072	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12	2927650	XPDOTZOSMMGQHT-YUDQIZAISA-N	511.618	5.790	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C	9271668	OTHIOFGYFKKNRE-MHZLTWQESA-N	524.658	5.111	30	50	KKEA	
C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	59771364	NDUOOCMERUCWRN-UHFFFAOYSA-N	522.414	5.422	30	50	KKEA	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2(C(=O)OCCCC)CC2)C[C@@H](O)C[C@@H]1O	65731636	SPARTCPUGRJFRS-PBDCIXLPSA-N	512.731	5.804	30	50	KKEA	in-vitro
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100559611	YLDRQZWRUAOEIV-OOWIMERYSA-N	541.091	6.554	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(Br)cc2)cc1	100681056	FSMFLUVKEULLDW-OAQYLSRUSA-N	585.476	5.962	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)c2cc(/N=N/c3cc(C(=O)O)c(O)cc3Cl)c3ccccc3c2O)cc1S(=O)(=O)O	150397809	ANUFAIXFKYZFSF-CPHIHMHPSA-N	823.409	11.717	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	150400500	NYGXGFMABGNCBA-SLQAJWMNSA-N	646.600	6.141	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1	150426786	GOCQOEBYHGTZJY-OGHRCCBNSA-N	634.135	6.220	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150468002	XAOSUQCKQWYDON-SZYGQJGOSA-N	679.820	7.950	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	150559749	PLMJQEBGYPYWCL-IEHWZJNJSA-O	719.018	10.630	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(OC)c(OC)c1	229904617	AWMAHLVJOBJSFD-NIUXMQMQSA-N	735.833	8.368	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1	245229498	ZOGDNICMWMEEGH-SKYMCVQSSA-N	557.690	7.035	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253537628	XHRPOTDGOASDJS-URIVDOADSA-N	653.133	14.201	30	50	KKEA	
CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C	253572647	QLAGUNFOVHEFHM-ITGUQSILSA-N	661.412	6.147	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@H]2O	257372768	KQGBJEZYOYEOPW-GCKHWNGOSA-N	522.686	5.057	30	50	KKEA	
N#Cc1ccc(N[C@@H]2c3ccccc3C(=O)N2CCN2C(=O)c3ccccc3[C@@H]2Nc2ccc(C#N)cc2)cc1	334163419	RGXFUJGDJISXJQ-RNPORBBMSA-N	524.584	5.263	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	725391511	JIRBMLCMMCZCKE-YACUFSJGSA-N	779.285	15.648	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772491555	ASDBHPOHBLHBDB-PLOZQMDSSA-N	520.670	5.469	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	9123668	QWMACSNRFOZTCR-RUZDIDTESA-N	509.603	5.002	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(C)s2)cc1OC	13303821	BDHVEPWHTQRKKY-DFXYEROKSA-N	528.674	6.382	30	50	KKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(OCC)cc4)sc3n2)cc1	16805216	SLAWCZPSWBQGPV-UHFFFAOYSA-N	513.541	6.780	30	50	KKEA	
CCOC(=O)[C@H](S)Cc1ccc(OC[C@@]2(C)CCc3c(C)c(OCc4ccccc4)c(C)c(C)c3O2)cc1	44126507	QZUSUWOXZPFSTN-AKGWNBJDSA-N	534.718	6.758	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	59706346	ULPLNEXWCWLBSI-WRONEBCDSA-N	566.094	6.690	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN1/C(=C/C=C\C=C/C2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	95696909	JLLQMAQKNZBSAI-UHFFFAOYSA-N	860.477	19.380	30	50	KKEA	in-vitro
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F	100045737	AKSQGOCADLNWLZ-UHFFFAOYSA-N	558.131	6.126	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(Cl)c2)cc1	100679711	NGELUPZQTKTZKM-QFIPXVFZSA-N	555.052	6.243	30	50	KKEA	
CC1(C)/C(=C\C=C2\CC/C(=C\C=C3\N(c4ccccc4)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)N(c2ccccc2)c2ccccc21	162943268	QVLANJVBWSACCU-UHFFFAOYSA-N	726.988	13.636	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]3CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	248274647	RNZDACWUXZHQMI-SQILGAJHSA-N	540.854	9.110	30	50	KKEA	
N#CCc1ccc(-c2ccc(C(=C(c3ccc(-c4ccc(CC#N)cc4)cc3)c3ccc(-c4ccc(CC#N)cc4)cc3)c3ccc(-c4ccc(CC#N)cc4)cc3)cc2)cc1	1988187932	PYWSBOQISDUMLO-UHFFFAOYSA-N	792.986	13.626	30	50	KKEA	
Cc1cc(CNC(=NCCNC(=O)c2cc(Br)c(Br)n2C)N[C@@H](C)c2ccccc2)cc(C)c1F	2325831573	KEZAFGWXCWCODQ-SFHVURJKSA-N	607.366	5.532	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	848058	FIQHTMZZRQPVHW-NFQMXDRXSA-N	510.030	6.005	30	50	KKEA	biogenic,in-vitro
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	59626425	CXMQPDCTRXYJQU-YGZVCBRSSA-N	532.593	5.077	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	96287846	GLHPGZLPYRNVAR-DWACAAAGSA-N	510.546	5.405	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	100557510	JFINWHAGRNLNSQ-OIXWISFJSA-N	554.481	6.170	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	100561623	CCNDDAISOUEHNT-IEWVHIKDSA-N	537.656	6.459	30	50	KKEA	
CCCCCCCCCCCCNC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)NCCCCCCCCCCCC)c1	100702140	XNVJFJGABOAKAE-UHFFFAOYSA-N	615.004	10.597	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150462875	ZVYZBUBZZSZXNM-QMNXYOJKSA-N	675.804	7.497	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150477249	QNALETOPSUWILV-QMMFTLRZSA-N	651.766	7.170	30	50	KKEA	
C=CCOc1ccc([C@]2(O)NC(=O)N[C@@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@@]2(O)C(F)(F)F)cc1	170623712	OJSSTAMJXQUXKD-ACIOBRDBSA-N	543.325	5.311	30	50	KKEA	
COc1ccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(OC(=O)c6ccc(C)c(Cl)c6)c(c(c5C4=O)C2=O)C3=O)cc1	254507015	RZWLJXKSZSMJTM-ATNMYFNBSA-N	969.481	7.554	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	257173546	QEJFEIOBCOMMKR-PBCSYUPJSA-N	609.720	5.041	30	50	KKEA	
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	257360838	KQKIBPHENIYGEF-GSJMTBQDSA-N	741.990	5.238	30	50	KKEA	
C=CCCC1(C(=O)N[C@H](C)[C@H](NC(=O)C(C)(C)CC=C)c2ccc3ccccc3c2)CCN(C(=O)OC(C)(C)C)CC1	1776004117	GLUWXTLEVZYKKZ-IRPSRAIASA-N	575.794	7.088	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)NC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1)C1CCCC1	1875294145	BPHIKLWGLADOCY-SVEHJYQDSA-N	648.697	7.408	30	50	KKEA	
COc1ccc([C@H](CNC(=NCCc2ccc3c(c2)OCCO3)NCc2cccc(Oc3cccc4ccccc34)c2)N2CCOCC2)cc1OC	2325830288	DYOHPFYADMBTRJ-BHVANESWSA-N	702.852	6.772	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC	716692	KWQOLQPLGWSUDU-KEEVHDRGSA-N	514.578	5.617	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc(F)c2)cc1	861360	FFHZIHVUMZGNRB-QABMSTFYSA-N	511.593	5.982	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770171	UTTMAJAPPIIIAN-DNOBIOAJSA-N	516.550	5.171	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1	97970957	JDZJEOAVSIVZTH-NDEPHWFRSA-N	591.502	5.247	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C\N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150352179	YRQAXTCBMPFGAN-UJASEYITSA-N	824.920	7.316	30	50	KKEA	
CCOC(=O)/C=C(/NCCN/C(=C/C(=O)OCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	150364727	VDQQEHOGTHMEQA-JFMUQQRKSA-N	680.486	7.449	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Br)ccc2OC)cc1OC	150467864	XUEDUGYOMRAVLH-GHRAFVERSA-N	648.550	6.459	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150478130	RKCLOGHTGKCVHK-TXTDGAROSA-N	680.204	7.069	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150669335	VCCMVPDSLHFCBB-MSIRFHFKSA-N	875.939	9.001	30	50	KKEA	in-vitro
C=C([C@@H]1C(=O)OC[C@@H]1C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831807	RXYQLQPRULXDNC-ISPFBZHKSA-N	545.425	6.291	30	50	KKEA	
CC1(C)OB(c2ccc3c(c2)Oc2c(cc4c5c2CCCN5CCC4)[C@]32OC(=O)c3ccccc32)OC1(C)C	197920037	KNTNXZHHCPNNGB-JGCGQSQUSA-N	521.422	5.253	30	50	KKEA	in-vitro
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242522147	IJDRCJGYWUCJTR-BFYUJEOXSA-N	828.109	8.619	30	50	KKEA	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@@]21C	252677881	AMCGLWBXMGUNLP-LNPWAVATSA-N	545.724	5.482	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C(=O)OC)cc2)C4=O)cc1	263585754	MCADMAFOOQYAMO-RGUQBTLKSA-N	554.639	7.270	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OCc2cccnc2)c1	888089722	AYWOZHPXQWKABF-YPAVVWTQSA-N	608.043	5.413	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@]([O])(=O)OCC[N+](C)(C)C1CC(C)(C)N(O)C(C)(C)C1)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501015286	UIWNABIVQUNNCH-BIUCBCRNSA-N	927.343	14.575	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	1501017129	QFPQHJPAWCNJAS-CJOFQJOVSA-O	965.368	13.496	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	666713	WDHNANILLFWOQP-GOXGLGGOSA-N	553.655	6.208	30	50	KKEA	
CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(I)cc1	3617550	WUYQUZNSRAPRLN-VKEPEHDUSA-N	565.767	5.049	30	50	KKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N	8626316	VMBAQEFIDIAHEA-UHFFFAOYSA-N	505.426	7.578	30	50	KKEA	
O=C1/C(=C/c2c(Cl)cccc2Cl)CN(Cc2ccccc2)C/C1=C\c1c(Cl)cccc1Cl	20032206	OZVYOTZHBNPPOB-KLCVKJMQSA-N	503.256	7.852	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC	96095364	WRPMUZXHQKAAIC-ZZEZOPTASA-N	534.954	12.829	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC[C@@H](CC(=O)CC1=NN(c2ccccc2)C(=O)C1(Cl)Cl)C(=O)O	100663514	PXJUPOIBJZNVCK-SANMLTNESA-N	595.652	9.265	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100681200	UXBLYKJFFKLMDY-ABYGYWHVSA-N	551.680	6.056	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1C	101128556	WGJWTCMRKFMMFT-ZNRKBWGRSA-N	608.745	5.196	30	50	KKEA	
C=C(Cl)COc1cc(CN(C(=O)c2cc(C3CC3)nc3ccccc23)[C@H]2CCCCNC2=O)ccc1OC	102699427	OYPDARSYROVRDR-SANMLTNESA-N	534.056	5.563	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CN(C)C)OC(=O)CCCCCCCCCCCCCCC	138230511	ALRIWCIIGVAXHV-PGUFJCEWSA-N	595.994	10.966	30	50	KKEA	
CCCCCCCC[C@H](CCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(C[C@H](CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1	150370737	MNALLGNMYJQSHP-TYHGNQNSSA-N	907.020	15.816	30	50	KKEA	in-vitro
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457973	LCLFXFGTOJEZFG-VXJPNWOUSA-N	643.787	6.968	30	50	KKEA	
O=[N+]([O-])c1ccccc1S/N=C1\c2ccccc2CN1c1ccc(Cc2ccc(N3Cc4ccccc4/C3=N\Sc3ccccc3[N+](=O)[O-])cc2)cc1	150642903	OAWCULKYHORKBV-IZRQRQPJSA-N	734.863	10.042	30	50	KKEA	
CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)S/C1=N/c1ccc(OC)cc1	150663640	SSYAKMLJDZZTKQ-ZEXTTWEMSA-N	661.372	7.721	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccccc3Cl)CC[C@H]1N2C(=O)c1ccccc1Cl	239338884	LJKFYGXKWRCRGW-IBTMYGFHSA-O	509.457	5.903	30	50	KKEA	
CC[C@H]1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1	252337710	WAYNACVIGQUKGN-MIHIGZJMSA-N	514.665	8.701	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	254734797	KTFDPWUAYAXAMM-LEVRBTHLSA-N	588.745	5.592	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	261490473	ARBKTKAUJNRJQD-KHXWZNOMSA-N	572.878	8.431	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017487	ZZQWQNAZXFNSEP-XZTXARSMSA-N	890.319	10.111	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525117	KGGMAUFOYSKGAF-OOJGWCALSA-N	534.825	9.695	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191784	BHSHQFHLRUBLPQ-MYYSRTQBSA-N	523.577	5.053	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2	2756510	OODAWVXUHZKNGA-DOTOQJQBSA-N	584.849	7.024	30	50	KKEA	
COc1cc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2942206	JWTZKNUHSCAJGZ-VWJSQJICSA-N	547.394	7.794	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	4068129	WPCIETQUBPSGIM-XJFCNFDWSA-N	558.074	6.592	30	50	KKEA	biogenic,in-vitro
CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1	8214632	ZVXNYZWXUADSRV-UHFFFAOYSA-N	550.920	9.633	30	50	KKEA	investigational
CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	8440751	OIPUMOWYUQADDC-MXBOTTGLSA-N	507.630	6.233	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(F)cc2)cc1OC	9598321	CNAJNCWVRIMXPK-SMSORMJASA-N	526.608	6.152	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411766	TWTXFFLXJGPVMW-WINIVTDRSA-N	502.611	6.286	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1	100552726	GPOALINDVRBIKG-SLGOVJDISA-N	539.628	5.817	30	50	KKEA	
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C1\c2ccccc2C(=O)[C@@H]1c1ccc([N+](=O)[O-])cc1	106774053	TWGVUYLKMKUSGV-XWGMSIGLSA-N	537.488	6.564	30	50	KKEA	
N#C[C@]1(c2cccc(C(F)(F)F)c2)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	247644492	JHLFSTDSLSFEIA-TXTSNRKZSA-N	828.350	11.657	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(-c4nc(-c5ccccn5)n[nH]4)c3)C[C@@H]1C)C2=O	888090359	VBYSTEQOPVRSKO-PEGYKEAPSA-N	557.994	5.123	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442688	FPYBLPKIJQDNFZ-UEZPGXMDSA-N	727.251	5.673	30	50	KKEA	
C=CCOC[C@]1(C(=O)NC[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)C2CCCCC2)CCN(C(=O)OC(C)(C)C)C1	1875294807	NLRNVMJPNFHXTF-VZWFPNHASA-N	761.357	6.485	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(OC)c2)cc1	2757536	JUTBFTHKWKRNGY-XJFCNFDWSA-N	539.628	5.688	30	50	KKEA	
O/C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)=N\c1ncn(Cc2ccc(F)cc2Cl)n1	2793924	MIMLIXOVSBMYNT-UHFFFAOYSA-N	521.700	5.262	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925100	UHENGPUNXWCOCJ-HPMVVLTCSA-N	564.081	7.477	30	50	KKEA	
C#Cc1cccc(NC(=O)c2cccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)c2)c1	2942663	KXJKKXSFIDGBSI-UHFFFAOYSA-N	503.470	5.421	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1	8413231	GEKMZCFRULZIGM-FQEVSTJZSA-N	517.767	5.012	30	50	KKEA	
COc1c(Cl)cc(Cl)cc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	9232658	DJLDTOKIFCJGDC-AREMUKBSSA-N	521.444	7.459	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416319	PZSMYODEBVBLBO-WGDIFIGCSA-N	519.022	6.131	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCC)c3ccc(Br)cc32)SC1=S	100893095	GXAQIPSCCDNUPW-MRCUWXFGSA-N	523.562	6.918	30	50	KKEA	
CCOc1ccc(C(=O)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1Br	150369835	LEXWLPJVRYMZJG-UHFFFAOYSA-N	670.216	8.159	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150400398	JCHJDZDRCWEQQN-KCEHZKJRSA-N	648.550	6.589	30	50	KKEA	
O=C1C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc(Cl)cc1	150442524	MNQKQHMEYBXAKP-HOGKFDNTSA-N	616.460	5.817	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(OC(C)=O)c(OC(C)=O)c6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253522786	RLTNPSUYHTVNOC-ZGHANNGOSA-N	730.983	9.683	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)NN=c2cc(-c3ccccc3)n(C)c3ccc(S(=O)(=O)O)cc23)c1	254764447	DLQOEMZLJGUEHI-UHFFFAOYSA-N	787.083	7.988	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261496805	KRTOMQDUKGRFDJ-SXCGDMHKSA-N	887.142	9.169	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCCCCCC	504191194	DKGXSZRQWMDPQX-WVILEFPPSA-N	732.125	13.025	30	50	KKEA	
CCCCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCC)c(C)c2)cc1	953013592	HBJQHHIKMMWGLL-XAHDOWKMSA-N	508.791	11.449	30	50	KKEA	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCCc3ccc(Cl)cc3)c2C#N)C1	1775996493	AHVALSCYOLQLKN-KRWDZBQOSA-N	508.043	5.848	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525141	SLEOSPFLNGKQLW-BZGRTPOFSA-N	592.908	11.469	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(OC)c(OC)c2OC)cc1OC	6459687	XXIUIUFNGUFWHP-UGDMGKLASA-N	598.696	6.038	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	8860497	YDNKGFDKKRUKPY-TURZORIXSA-N	537.914	9.563	30	50	KKEA	endogenous,in-man
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(C)cc1	20100742	ASKCRNXQCRFQOH-LJAQVGFWSA-N	512.650	5.803	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1	97969540	NFOFENVBBACMQG-RUZDIDTESA-N	543.502	5.712	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100562445	LQNXCHSXPRFQIS-WXTAPIANSA-N	588.926	6.768	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100563001	AACIDKCASCFPJZ-DFHRPNOPSA-N	528.446	6.554	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1	100741003	HXMKGCVUAJZIFD-UHFFFAOYSA-N	584.629	5.539	30	50	KKEA	
COc1ccc2[nH]c(/C=N/N=C3/c4ccccc4C(=O)[C@@H]3C(=O)C(c3ccccc3)c3ccccc3)cc2c1	102930798	OGCRHWISODDLNY-KWBFOSPVSA-N	511.581	6.213	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)C(O)=C2C(C)C	150349572	GHELLSJQQXPCOS-LZUTUTKMSA-N	804.784	11.341	30	50	KKEA	biogenic
CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150369902	WZGXSNHXTGGEGJ-JZROLELASA-N	826.122	9.529	30	50	KKEA	
C=C(C)C(=O)Oc1ccccc1Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccccc3OC(=O)C(=C)C)c(F)c2F)c(F)c1F	150438487	ABBFJMBINMHJPS-UHFFFAOYSA-N	650.474	9.014	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1c(C)n[nH]c1C	150483785	WLTGXWGTRUFOMB-YDWMPCLTSA-N	692.927	10.182	30	50	KKEA	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2cccc3ccccc23)C(C#N)(C#N)[C@H]1c1cccc2ccccc12	230001229	GVKLSXRDTRWCEM-PKXQUSJVSA-N	516.553	5.682	30	50	KKEA	
C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	230144215	FISZGMLXLXEGJB-ICACTRECSA-N	530.716	7.987	30	50	KKEA	
O=C1C[C@H](c2cccc(Oc3ncccn3)c2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	252495765	OZKMTWIATKGDHG-DSDJNCIMSA-N	516.431	5.743	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C1=O)cn2C	263586936	ZWOGETLRZGRAPS-NEQBJYQUSA-N	549.535	5.359	30	50	KKEA	biogenic
CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C	306146283	DUUSFCFZBREELS-HTSISQHQSA-O	769.122	12.382	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	1501017167	CEQMSSYIQDMJAU-VUVYNQOZSA-N	976.651	18.220	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017450	YVBUQOZKCCPFCZ-UGZJYCQISA-N	888.234	5.768	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(OC)c2OC)sc2c1CCCC2	1423016	BUDTYSSCJDVLQU-VWLOTQADSA-N	578.731	6.064	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757698	JKQYKKCDQYBEDF-KMRXNPHXSA-N	548.466	6.977	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1OC	4082361	GIVPXDGYYQXAEC-PBUKZNKTSA-N	532.640	7.262	30	50	KKEA	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)o1	8397362	KHZAPFKLYDGRIF-JVWAILMASA-N	502.510	5.359	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)ccc1O	9020047	NGHCOGBSJPOTSZ-MUUNZHRXSA-N	531.605	5.293	30	50	KKEA	
Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1	16310399	FVVBQUOPPFHIBP-LGJNPRDNSA-N	514.221	5.635	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1C12CC3CC(CC(C3)C1)C2	16381935	SDZGAGAGEDDPFT-UHFFFAOYSA-N	501.494	5.734	30	50	KKEA	
C=C1CN(Cc2ccccc2)C(=O)[C@@]12CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O2	43762968	QTWDJWDXVIDLGI-UZNNEEJFSA-N	515.653	6.512	30	50	KKEA	
O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1	101016951	SPEGIFUVVSYECE-UHFFFAOYSA-N	572.261	6.104	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCc1ccc(OCC(=O)N(C2CCCCC2)C2CCCCC2)c(OCC(=O)N(C2CCCCC2)C2CCCCC2)c1	150362286	HSRJLFJSCKIVPQ-UHFFFAOYSA-N	849.295	13.737	30	50	KKEA	
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1	150398254	LTMABYWROUVCEB-UHFFFAOYSA-N	662.468	8.169	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150445089	YYWQOSSROGXSSI-SMZGYIOJSA-N	639.129	7.487	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150641476	OHTDDMXWVUOEIO-UFKHLRDRSA-N	677.739	5.133	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169818434	WPAUXUOJGXGOOB-UHFFFAOYSA-N	963.810	21.128	30	50	KKEA	
CCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1	299848296	KIHYPELVXPAIDH-UHFFFAOYSA-N	516.604	6.773	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc1OCCc1ccc2c(c1)CCO2	824739399	CCQTZIPWHYDOLI-UYIUVGFDSA-N	728.154	5.558	30	50	KKEA	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CC[C@H](NC(=O)[C@@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)C2)ccc1Cl	1875294323	DYKKBMOVWYRPOB-JQJBXXCASA-N	691.678	5.909	30	50	KKEA	
COc1ccccc1N=c1[nH]c(-c2ccccc2)c(CC(=O)[C@@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)s1	1875350785	AGROLLWUVVDOJH-JOCHJYFZSA-N	547.665	6.398	30	50	KKEA	
CCCCCCCCCCCC(=O)Oc1ccc(-c2cccc(-c3ccc(OC(=O)CCCCCCCCCCC)cc3)n2)cc1	8427008	DHAOPUYHSLMHMH-UHFFFAOYSA-N	627.910	12.068	30	50	KKEA	biogenic
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(F)cc1)[C@H]2c1ccc(Br)cc1	8430950	XKHPDMCEKBFEMC-SANMLTNESA-N	519.414	7.045	30	50	KKEA	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2Cc1ccc(F)cc1	12343768	APSSKJIIJJYQBA-MUUNZHRXSA-N	500.913	5.018	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	16293781	KSMVMIVVQJUXRH-XHCCPWGMSA-N	501.554	5.554	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1	20130898	IXRHDEMGWQUJKR-NDEPHWFRSA-N	514.622	5.716	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	33353436	UROPEGASBUUIRH-KPURRNSFSA-N	588.498	6.311	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC	87520301	DSNRWDQKZIEDDB-VGHPCWFHSA-N	775.058	11.003	30	50	KKEA	in-vitro
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1	97971020	YGUQMPGYUPUWJU-JGCGQSQUSA-N	582.741	6.172	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100556710	WOFLXKHCJHZUJA-RCRUUEGKSA-N	542.031	6.216	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559843	GVQKZXPLGSCPKI-URAOTHONSA-N	608.518	7.082	30	50	KKEA	
CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	101016650	HIQFAAYSCHXWRZ-UHFFFAOYSA-N	538.839	9.427	30	50	KKEA	
O=[N+]([O-])c1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3)cc2)ccc1Br	150353418	RFZZZSNLFNPTNX-RVSCTIAXSA-N	622.273	8.120	30	50	KKEA	
O[C@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	150472645	OHTAMDGCFANJHW-LBPRGKRZSA-N	631.127	7.165	30	50	KKEA	
COc1cc(/C=N/Nc2nc(Nc3cccc(C)c3C)nc(N3CCC(C)CC3)n2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	150481164	GFUNSPONBAMDOY-IZYHBKOJSA-N	650.662	7.642	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509650	ORLUHVRMNFWKHC-WENCNXQZSA-N	640.571	6.808	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150640502	GRFQNIODCMYPLE-URFJJRPFSA-N	667.585	5.588	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671827	QWYIYHZYGZBVHN-MEAPKGPCSA-N	893.040	5.313	30	50	KKEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)/C=C/c5cc(Cl)ccc5OCc5ccccc5Cl)CC4)cccc3C2=O)C(=O)N1	2325899242	WWOQONCSJDTVAR-WFNLQYPOSA-N	656.566	5.637	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2Br)cc1	1201664	MDMIADAUAMEEGS-IQGLISFBSA-N	510.428	5.771	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C	5927657	ZYMLTYHALVJJON-HSZRJFAPSA-N	534.634	5.852	30	50	KKEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(c2ccccc2)c2ccccc2)CC1	20149637	QVZHEOBJYCUSCB-UHFFFAOYSA-N	513.689	6.922	30	50	KKEA	
C=C(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@@H](OC(C)(C)[C@H]5C[C@H](C(=C)C7)[C@]85O)[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@H]1O	67902768	JDUWHZOLEDOQSR-JKPSMKLGSA-N	634.213	5.662	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	97950768	HUADMUIHVDLSTB-DEOSSOPVSA-N	551.068	8.494	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	100701920	UEUXXPCGGNIJBQ-QHCPKHFHSA-N	567.023	7.273	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCCC	150355767	DSNRWDQKZIEDDB-WTRUDIQSSA-N	775.058	11.003	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1S[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](Sc4nc(-c5ccccc5)cc(C(F)(F)F)c4C#N)C3=O)cc2)C1=O	150367814	INMULCJOFCFBLK-MEKGRNQZSA-N	828.776	8.440	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(OC)c(OC)c1	150401344	HAMWMRUKAKBIBD-GDJIYFAZSA-N	646.600	6.141	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254413403	RKRVMDIFXOUHOO-BFMLXMKCSA-N	903.422	6.221	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)NCCn2cnc3ccccc32)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596404	QIPMLEZVEBVWIM-TWZBUGGASA-N	676.122	5.146	30	50	KKEA	biogenic
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C	1500977002	FTQDJVZNPJRVPG-RWMRZSMZSA-N	512.731	6.983	30	50	KKEA	
CCCCCCC/C=C/CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO	1501051711	GKVFGASRDPSFII-KDTWAYIHSA-N	749.020	10.447	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1ccc(O)cc1	1772492564	HYPGZTAORBPAHX-UWWCKQFOSA-N	507.671	5.275	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2105999	ABNGNDHWUBQQRJ-RUZDIDTESA-N	574.899	6.467	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	2757796	NQHXBWQCXKCLJS-RXFWQSSRSA-N	540.454	5.399	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1	4047165	HJCDAFWYLHCSGR-IANOAQMISA-N	502.614	7.254	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C	5355340	BGRHDNBMPHXXDE-VWLOTQADSA-N	562.688	6.632	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8555922	XYZMOYPUMXDAQW-GDLZYMKVSA-N	536.584	5.462	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(C)cc1	20100745	ASKCRNXQCRFQOH-GDLZYMKVSA-N	512.650	5.803	30	50	KKEA	
O=[N+]([O-])c1cccc(Nc2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)c1	95100405	DZQDXYUZMZFWSQ-UHFFFAOYSA-N	653.224	7.373	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1OC	97966969	OBPUFAPSYROPSV-GDLZYMKVSA-N	545.632	5.596	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672101	MBVLAHPEACZZBI-SSEXGKCCSA-N	534.612	6.750	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccccc2F)nc1C	100680321	VKUNHJRFUUZICL-QHCPKHFHSA-N	550.608	5.895	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100699827	JJDWLKAJMPTAGS-OAQYLSRUSA-N	502.939	7.079	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100726575	YJFLVWWHHBYKSR-QHCPKHFHSA-N	571.486	8.920	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	118932814	SLEOSPFLNGKQLW-GKJYPTNESA-N	592.908	11.469	30	50	KKEA	
O=C(Nc1ccncc1)[C@](F)(OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F	150559018	ZSBLEIVBVFPYSM-ZETCQYMHSA-N	654.176	6.391	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCO[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	200503001	UKMFPLRYBOOPKL-VHONOUADSA-O	733.133	12.747	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2ccc(-c3ccccc3)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	254870824	GOYSXGAZKUHVSU-VZCUVXJKSA-N	820.936	6.166	30	50	KKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[S@](=O)O[C@@H]5CC[C@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@@]6(C)[C@H]7CC[C@H]6[C@H](C)CCC(C)C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	257347466	INMUGDSKVYVUPY-UWIUXRJPSA-N	805.351	15.028	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]12C	257359347	ZSGQVYLOLWOUMN-OFHMBIOGSA-N	506.771	8.465	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)C2=O	824567253	PFVPBPSDVNPFMV-VNKMWNCPSA-N	637.432	5.105	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NC[C@@H](CC(=O)O)c1ccccc1	1772492381	CATZXTDLBUPYIP-OFLUPMMPSA-N	549.708	5.585	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](C)c2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442948	PNNYGGJYQCSUGQ-LABFNCKVSA-N	681.138	5.564	30	50	KKEA	
CCOC(=O)N1CCN(/C(=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)c2ccc(C)cc2)CC1	1857799755	ZIWLWIGNDHIQCU-KGGMANCPSA-N	545.108	7.291	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccccc2Br)c1	648520	KMQFJGJDSFMVHI-RUZDIDTESA-N	526.427	5.568	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	2747796	GIJPFVUGBOSJAU-NDEPHWFRSA-N	522.085	7.011	30	50	KKEA	
Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1	2947111	BRSQDNDGWKZEHK-UHFFFAOYSA-N	503.482	5.147	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1Cl	8872330	HSIIDFPBAMWFAR-KCSSXMTESA-N	594.503	6.182	30	50	KKEA	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc(OC)c1OC	9065018	QFERJZLSDHAEIA-NDEPHWFRSA-N	512.606	6.169	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC	97970971	MQNQPHDNIARMSG-HKBQPEDESA-N	564.638	6.155	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838476	ISYCYZNWMBRXGB-VAMRJTSQSA-N	599.797	8.819	30	50	KKEA	
COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(I)c1OCC#N	101418362	RBWBZMJHRRBWMO-HSZRJFAPSA-N	581.435	5.015	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC	150343548	FGNXNKQAEKNDNA-XEUHHCTMSA-N	883.437	17.873	30	50	KKEA	endogenous,in-man
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(Nc2ccc(/N=C/c3cc(Br)ccc3O)cc2)c1Nc1ccccc1	150411346	LJXAEUQIIBMQLP-NOPDUFPGSA-N	735.432	8.865	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150486362	WGGTVAGDGFMINY-NXLSVDECSA-N	726.704	8.665	30	50	KKEA	
CN1/C(=C/C=C/C=C/C=C2c3cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccc3-c3ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc32)C(C)(C)c2ccccc21	685944530	KWWBZMUDIIJLLM-DYSYJNTFSA-N	989.791	11.275	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	651813	OMZADOWJJZXNFY-QABMSTFYSA-N	509.602	5.809	30	50	KKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	1170526	HPTBOEQTGZJMKD-UHFFFAOYSA-N	535.422	5.369	30	50	KKEA	
C=CCn1c(SCC(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)nnc1-c1ccncc1	2951772	DMYCYXPYRNMSNV-SSEXGKCCSA-N	509.679	6.140	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4067538	VVRPZBXUEUIJSX-VCTRWQRLSA-N	551.683	6.632	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(C)s2)cc1OC	13303836	BDHVEPWHTQRKKY-JRPXNJEYSA-N	528.674	6.382	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)SC1=S	16790737	TVHDZAKDCXIIMB-MOSHPQCFSA-N	512.454	5.698	30	50	KKEA	
C=CCNc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	68572843	FMPHLOPGPAJPJV-UHFFFAOYSA-N	572.194	6.319	30	50	KKEA	
CCCCCCCCCCCCCCCc1cccc(O[C@@H](CC)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	100990515	MBQFWSCVWKJOKE-PMERELPUSA-N	545.164	9.678	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)CC(=O)Nc1cc(C(=O)O)ccc1Oc1ccccc1	103001394	PHKOYZGZBGOCJT-UHFFFAOYSA-N	537.741	9.336	30	50	KKEA	
CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC	150548641	PCMBGHJWPKEYKA-UHFFFAOYSA-N	745.447	20.777	30	50	KKEA	
COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)cc2OC)cc1	253398396	CCYKMLQHXXHLAT-VNIQIGACSA-N	538.552	5.976	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1ccc(O)cc1	253501573	HYPGZTAORBPAHX-RWVQOHMESA-N	507.671	5.275	30	50	KKEA	
C/C(=C\c1ccccc1)C(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	253531113	XPGJTNGXZCEOMN-OJLUKWPSSA-N	546.905	10.760	30	50	KKEA	biogenic
c1ccc(/C(=N/c2sc(-c3ccccc3)nc2-c2ccccc2)N2CCN(c3ccccc3)CC2)cc1	1775975188	FTEQLCRLADSTRJ-BVNFUTIRSA-N	500.671	7.378	30	50	KKEA	
CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C	1848350333	YZBLFMPOMVTDJY-XNITWNNMSA-N	639.830	5.729	30	50	KKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc([N+](=O)[O-])cc1	1151759	ZQUSMECIBQVOEK-XHCCPWGMSA-N	502.567	5.451	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)sc2c1CCCC2	1197311	LZGUCCWQDOHAIL-UHFFFAOYSA-N	507.950	6.194	30	50	KKEA	
COc1ccc(N/C(=N/c2nc(=O)cc(CSc3nc4ccccc4s3)[nH]2)NC(=O)c2ccccc2)cc1	1838392	XXUDBLNALRNNHB-UHFFFAOYSA-N	542.646	5.210	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)nnc1-c1cc(Br)ccc1O	2852589	WERCDJORZIMNEW-UHFFFAOYSA-N	551.850	5.160	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	2926916	ZDUJMHKFJKVDCT-NBGIEHNGSA-N	510.428	5.390	30	50	KKEA	
Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c4)c3N2)cc1	8454744	HVTDCGLLCOKPJA-PMACEKPBSA-N	610.477	7.027	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OCC)cc2)cc1	100677314	QUVIUIJPRNAAHF-HSZRJFAPSA-N	550.633	5.599	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100722465	WIFSEZVWINAKDQ-LJQANCHMSA-N	515.378	7.360	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S	100871001	MMBXNTCQCWNKHX-XHPQRKPJSA-N	535.735	7.118	30	50	KKEA	
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO	102191090	CATKZNHUBTWOSQ-URLMMPGGSA-N	624.793	7.160	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150384577	CWDFQKGJCFRUKO-WENCNXQZSA-N	640.571	6.721	30	50	KKEA	
CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(Br)c2)S/C1=N\c1ccc(OC)cc1	150663635	XOXVHLAOFVHZJK-RYJLTYISSA-N	649.348	7.265	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1	218056877	UDVLJOHQJUTRBO-KAECXJSPSA-N	578.617	6.391	30	50	KKEA	biogenic
COc1ccc(C(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]5[C@H](C)CCCC(C)C)[C@@H]4C[C@@H]4O[C@@]43C2)cc1	257348995	KQZNNHHBRGZDCQ-LUTRRNKJSA-N	536.797	8.473	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@@H]4CC(=O)[C@@]3(O)C2)cc1	257350668	ZFEOVDNNRKFJRG-JSZSFWKLSA-N	572.852	7.484	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2csc(-c3ccccc3)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443097	VEZPYXRLDJIIDP-JNLVHAMFSA-N	749.238	6.732	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccccc2OC)cc1	1202364	KWLSNHUQYAMMOH-DJUQAAIZSA-N	509.602	5.809	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	2573655	IACBYSJXWZWECX-OAQYLSRUSA-N	529.862	6.083	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	2731767	QEHAGPMYBWRUGJ-PPHZAIPVSA-N	526.029	5.299	30	50	KKEA	
CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cc(Br)c(OCC)c(OCC)c3)C(=O)N2C)cc1	2889373	SCWGBEDHFUFABB-LETHEXBRSA-N	533.444	5.657	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4065776	KRTVRUGUIIJDLW-FKAPRUDGSA-N	523.629	6.199	30	50	KKEA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC	8425350	RUXHNBATWUZMEU-JEBSQDRDSA-N	783.644	6.008	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(-c2ccc(Br)cc2)o1	8456522	OEPZZARIWJQQPW-XMMPIXPASA-N	559.382	7.414	30	50	KKEA	
Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4F)CC3)c3ccccc32)cc1Br	12462181	OQVLQWVAYDLUSA-GNVQSUKOSA-N	507.407	5.144	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100556450	AIEMBPNUZVCPNN-UTONBFNKSA-N	581.665	6.124	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCC)C2=O)cc1C	101130090	ATPCFFKWBPXIHS-SGWCAAJKSA-N	545.774	7.974	30	50	KKEA	
F[C@@H](OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344119	MEXQRXXROOSHGK-YYJVTRPKSA-N	950.120	11.001	30	50	KKEA	
CC(C)(c1ccc(OC(F)=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F)cc1	150549055	NPKABWAMDUILIK-UHFFFAOYSA-N	916.431	14.096	30	50	KKEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl	252394553	ROMCGFKMJYZVMT-HQPLFOCGSA-N	541.829	5.077	30	50	KKEA	
COc1ccc([C@H](CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2c[nH]c3ccccc23)cc1	253400900	FFDWFYKAHJNHCB-QVYSEMLRSA-N	592.648	5.480	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253499610	LHYSLMYPHSEIKW-TZVZXTATSA-N	548.852	10.085	30	50	KKEA	biogenic
C[C@]12C=CC(=NOCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253533462	LDEPIPTXRUTPCM-DDHAMGGJSA-N	559.707	5.142	30	50	KKEA	biogenic
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@]21C	257348098	BJXKTOLJUYJWCT-AQCPBBHZSA-N	554.815	10.416	30	50	KKEA	
C=CCOC[C@@]1(C(=O)NC[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(F)cc3)c2)C2CCCCC2)CCN(C(=O)OC(C)(C)C)C1	1875294806	NLRNVMJPNFHXTF-SCAVLVJOSA-N	761.357	6.485	30	50	KKEA	
Cc1ccc([C@@H]2C3=C(C[C@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651979	BFLIMQRXKTXFPU-URAOTHONSA-N	525.561	5.669	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	848096	HXALGTPNFRXQHM-WBBHLRKXSA-N	539.628	5.905	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2cccs2)cc1OC	1097627	SKXIFIORZWGYRB-LBEKAKSKSA-N	532.618	5.531	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)nc2sc3c(c2c1=O)CCCC3	1772337	DANVOULHGZAWHD-UHFFFAOYSA-N	524.111	6.559	30	50	KKEA	
N#C[C@]1(c2cccc(Cl)c2)[C@H](c2cccc([N+](=O)[O-])c2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	4531576	LGAZEGMTAMZIJR-TXTSNRKZSA-N	658.110	8.276	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	8916514	WLBTWEJSMDEORT-MNNSJKJDSA-N	520.069	6.976	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C	8987919	CZBSWVLDYNGBSM-KRWDZBQOSA-N	503.363	5.328	30	50	KKEA	
c1ccc(/C(=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc(-c3ccccc3)cc2)cc1	19626198	OBPKXELLOWELIG-MHAUTQJVSA-N	507.681	7.513	30	50	KKEA	
FC(F)(F)c1cc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	95742748	RWXWQJYJWJNJNW-UHFFFAOYSA-N	500.308	7.571	30	50	KKEA	in-vitro
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1	96021448	DWAFVWXWNGJLQT-UHFFFAOYSA-N	557.742	6.938	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(F)c2)cc1	100681017	ZHEXPEKUAAPQKE-JOCHJYFZSA-N	538.597	5.729	30	50	KKEA	
CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)NC(=N)NC1CCCCCCC1	100697278	GJMZGGHCXNNFRF-UHFFFAOYSA-N	536.599	8.116	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1c(C)n(C)n(-c4ccccc4)c1=O)C(=O)C(O)=C3C(C)C)/C(=C/Nc1c(C)n(C)n(-c3ccccc3)c1=O)C(=O)C(O)=C2C(C)C	150339424	BQUACMGZAUJSBF-RXCNPGAZSA-N	889.022	8.899	30	50	KKEA	biogenic,in-vitro
C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(N4C(=O)c5ccc(C(=O)Nc6cccc(C#C)c6)cc5C4=O)n2)C3=O)c1	150356919	CHWIMNLLQUVAER-UHFFFAOYSA-N	655.626	5.150	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150481234	KQLDPVDQRDSSCP-DFXXOVSGSA-N	698.650	8.104	30	50	KKEA	
FC(F)(F)C(OB(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F	169806344	GCMBIWYUVPAPEG-UHFFFAOYSA-N	511.896	5.501	30	50	KKEA	in-vitro
O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)c(I)c3)SC2=Nc2ccccc2)cc1	245204297	PFFWCQPOOTXNED-AFKZWVQSSA-N	556.381	5.499	30	50	KKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1	245311659	PQXXVDIJRHWNPM-GWVVVTLNSA-N	660.726	6.102	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(Cc2cc(C)cc(C)c2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253487196	GOURNRSYZGPZPD-XHPRYSGFSA-N	952.494	8.027	30	50	KKEA	
CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)o2)CC1	1857800589	ICXKQUACGOKCKG-UHFFFAOYSA-N	525.502	5.828	30	50	KKEA	
C=CCCC[C@H](C(=O)NCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1)c1ccccc1	1875294631	LAJCUGHYDIQBBO-MHZLTWQESA-N	580.150	5.707	30	50	KKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	1199026	GIQXVFDOZPSQOZ-QFIPXVFZSA-N	507.340	5.178	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2925492	OMZADOWJJZXNFY-HLADLETHSA-N	509.602	5.809	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	5355697	FMIDGHKECXYUNX-RUZDIDTESA-N	554.624	6.512	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(Cl)cc2)nc1C	97970981	SWWMGYQBJVKDFO-SANMLTNESA-N	603.096	6.952	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150459199	HGKKTZNKTYTPJK-FZIYRNTBSA-N	634.179	7.222	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150669340	CKKJPMGSTGVCJJ-GNUWXFRUSA-N	851.913	8.418	30	50	KKEA	in-vitro
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1	217769085	QLVWOPDRXGJXHV-AREMUKBSSA-N	504.630	8.117	30	50	KKEA	biogenic
O=C(O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)O)cc3)cc(-c3cc(C#Cc4ccc(C(=O)O)cc4)cc(C#Cc4ccc(C(=O)O)cc4)c3)c2)cc1	224531059	HVWAJJAMCRZUIQ-UHFFFAOYSA-N	730.728	7.746	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@]1(C)CCC(c2ccccc2)(c2ccccc2)O1	257198995	OHAANEIIOVTZON-WTIUPKGYSA-N	508.746	8.647	30	50	KKEA	
CC(=O)O[C@@]12CC=C3C(=CC[C@]4(C)[C@@H]3CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2	257348156	BTTOVWTYYJTSSQ-SLRJKKHUSA-N	608.885	8.738	30	50	KKEA	
C=CCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21	636170	DVABFXXYVAIDBD-UHFFFAOYSA-N	537.395	5.211	30	50	KKEA	
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Br)c2)cc(OC)c1OC	717280	DCWZEKFNWCQOFD-NDEPHWFRSA-N	591.502	6.932	30	50	KKEA	
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c(Br)c3n2)cc1	995779	NYPHIIPLXOLWLP-GFCCVEGCSA-N	590.425	6.496	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2105893	VTNLXEFHPNNNID-VWLOTQADSA-N	560.872	6.221	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2758106	QKLNHFBYNOCREW-MXBOTTGLSA-N	507.630	6.579	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1	8430948	AXBFOEIDWXCFGK-PMERELPUSA-N	511.641	7.129	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	100701924	XOKNDGAUOUECBK-QFIPXVFZSA-N	584.010	7.403	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	150599272	CENIVRJBHBGMJO-GSFJQCGGSA-N	646.769	5.615	30	50	KKEA	
COc1c2c(cc3c1[C@H](C#C[C@@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)N(C)CC3)OCO2	252441251	MCUPXNVFHLLYNR-WMIUDKMHSA-N	531.693	5.219	30	50	KKEA	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253533312	GUYZSCCGONIRKK-BRERZEFASA-N	578.750	5.523	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254617586	ZIYPSJOHPCMRHG-WSNODVSPSA-N	919.037	7.201	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC	1501016500	XMJNEOHBOWKSJE-ZTJXOPACSA-N	703.983	10.352	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1461022	GDJWKCSYGLFLRU-GPNASLBKSA-N	552.671	6.275	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2Br)c1	2105741	WKNBGAOVJCFZIZ-SANMLTNESA-N	554.481	6.204	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)C2=C(CC(C)(C)CC2=O)N1	2192996	XJOHLEBQIZJWPC-NDEPHWFRSA-N	502.010	6.947	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1	2542988	SUDYPYWYYFYLEE-CVKSISIWSA-N	551.846	5.423	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(Br)ccc1O	2858771	XCIUJARMYTYQTC-UHFFFAOYSA-N	514.232	5.637	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	8440750	OIPUMOWYUQADDC-NEEKEDPPSA-N	507.630	6.233	30	50	KKEA	
Cc1csc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(-c3ccccc3)c2C#N)n1	33353847	XMIAYARACOJVPU-UHFFFAOYSA-N	521.465	6.546	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	40165427	KZTJQXAANJHSCE-OIDHKYIRSA-N	567.984	10.567	30	50	KKEA	endogenous,in-man
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)c(Cl)c1	53319174	YZZUGFSKWBIGIZ-SANMLTNESA-N	539.459	6.021	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	59706225	ZBWHRGVLIAAWEL-PIKZIKFNSA-N	538.040	5.835	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557282	LIBSZQHKIMAKRV-RNWIMVQKSA-N	543.019	6.396	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCCC(C)C	150422200	VESWORFXTAHDFI-RIEKNRFYSA-N	706.286	8.257	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422216	VYDIZMCIRGAMGG-VEZPTTSMSA-N	667.740	6.946	30	50	KKEA	
C=C(C)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=C)C)Cc1cc(C(C)(C)C)cc(c1O)C2	150440902	VJBWIJQAYQFWOB-UHFFFAOYSA-N	757.112	12.874	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150458481	NCJXTFSZHJPPNU-UGQRDJPYSA-N	677.848	8.502	30	50	KKEA	
C=C([C@H]1C[C@H](C[C@H](C)CC/C=C(\C)COCc2ccc(OC)cc2)OC1=O)[Sn](C)(C)C	169832335	WISNYOOQFRHHPM-NSOSWCNYSA-N	535.313	6.330	30	50	KKEA	
COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)cc2OC)cc1	217760614	VEWJFSBCPVJMIQ-JOCHJYFZSA-N	500.547	5.635	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21	225217396	XIZUREWRCCOBEC-LCQQBMRFSA-N	602.441	5.690	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253504371	CDARBWAJYBBEIL-GOXIPATHSA-N	646.909	9.219	30	50	KKEA	biogenic
N#CC1(C#N)[C@H]2C[C@@H]3[C@H]4[C@H]3[C@H]([C@@H]3[C@H]2[C@H]3[C@H]2C3=C[C@H]5[C@@H](C[C@H]3[C@@H]42)[C@H]2C=C[C@H]5[C@@H]3[C@@H]2[C@H]2[C@@H]4[C@@H]5C[C@H]6[C@@H]7[C@@H]([C@H]32)[C@H]7[C@@H]([C@H]54)C(C#N)(C#N)C6(C#N)C#N)C1(C#N)C#N	254401899	YXVPVDRCQPWBHH-RCJMUFGMSA-N	700.850	5.615	30	50	KKEA	
CCOC(=O)[C@H]1CCCN(/C(=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)c2ccc(C)cc2)C1	1857799643	QEBKSMKKECEDBQ-MFZCXYBYSA-N	544.120	7.792	30	50	KKEA	
C=CCCC1(C(=O)N[C@@H](CNC(=O)[C@@H](C)CC=C)c2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1	1875295475	ZDOGYAFDEOFYIL-IGKIAQTJSA-N	539.761	6.279	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C	16805533	RSUZBMOOQGFHSP-OAQYLSRUSA-N	508.571	5.592	30	50	KKEA	
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(F)cc1	18033892	QJWJZTNUTYDFGW-SLQAJWMNSA-N	529.524	5.499	30	50	KKEA	
CC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(Oc2ccccc2)cc1	20512587	SVQHJDITYPKCJD-WSTZPKSXSA-N	505.206	6.490	30	50	KKEA	
CN(C(=O)c1cccs1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F	33353629	NLMMMDXLCBEJHQ-UHFFFAOYSA-N	549.333	5.649	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037512	MQGFMTULSJHMJI-YSZBQJHXSA-N	511.615	5.381	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC	95621680	CLJLWABDLPQTHL-UHFFFAOYSA-N	765.258	15.258	30	50	KKEA	endogenous,in-man
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	100552008	SENXPGNKPBIHRC-SLGOVJDISA-N	574.073	6.428	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	100726553	KYJCUPIACOQAKV-HSZRJFAPSA-N	615.937	9.029	30	50	KKEA	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	101658547	GEZHEQNLKAOMCA-GXSDCXQCSA-N	628.762	7.239	30	50	KKEA	biogenic,in-vitro
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1O	101667635	BSUINOFHKXBAOU-WDBPGAOMSA-N	564.146	5.940	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1)NCCOc1ccccc1	150363657	ABVJWRSZUUTOAP-XODNFHPESA-N	715.376	6.249	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccc(F)cc4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1	150432730	OVVLNFBVTQBUGM-PSXMRANNSA-N	666.746	6.293	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCC[C@@H](C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	150551667	JENDGLMWMJVGPR-YDAXCOIMSA-O	713.118	10.970	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC	169633635	ICSHQSNRXGUFHT-AQLFUWFLSA-N	784.069	10.912	30	50	KKEA	in-vitro
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)c3cc(F)c(F)c(F)c3)c1)=C2	263588921	ZXLFLSOQCPNYER-UHFFFAOYSA-N	589.364	5.568	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC	1775953771	RQMWEOCAOZZDMQ-BLFWNRLGSA-N	686.028	6.997	30	50	KKEA	
C=C(C(=O)N(CCc1nc(C)cs1)[C@H](C(=O)Nc1cccc(CC)c1)c1ccc(N(C)Cc2cccs2)cc1)C1CC1	2325851268	UQTPOVYPHWYPGU-YTTGMZPUSA-N	598.838	7.429	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	651857	NZCWIURWNILULK-MNNSJKJDSA-N	514.021	6.454	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	728231	FASBZLRDICDYMV-KCWXNJEJSA-N	501.623	5.941	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	1130087	PETOHSRCCALPSR-DCFHFQCYSA-N	514.534	5.301	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2758108	QKLNHFBYNOCREW-SUYBVONHSA-N	507.630	6.579	30	50	KKEA	
O=C(O)c1ccc2nc(-c3ccc(C#Cc4ccccc4)cc3)c(-c3ccc(C#Cc4ccccc4)cc3)nc2c1	2839596	CGXDXHMIURNBJX-UHFFFAOYSA-N	526.595	7.462	30	50	KKEA	
Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3c(Cl)cccc3Cl)c2C#N)cc1C	20608531	ZIFLDSHQFDECKV-UHFFFAOYSA-N	510.368	7.294	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	59596127	WLSNVHVFDLTDLC-BDHWGLMFSA-N	529.564	5.016	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	97950888	HOOFETGBYNKMMH-HSZRJFAPSA-N	507.930	7.399	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	100681164	VSIKBRXJLASUMY-PMERELPUSA-N	534.612	6.831	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	150357847	QXPXMOHHFYONAC-INSBXERHSA-N	861.431	17.765	30	50	KKEA	endogenous,in-man
C=CCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1=O	150388076	BKVVBCGLSZCQGE-MSIQMXJESA-N	775.899	6.414	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCCC(C)C	150422320	ZCNQECCZCOAFAV-VEZPTTSMSA-N	691.803	7.191	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	150650492	VQFKFAKEUMHBLV-CIKDURTISA-N	858.340	10.483	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)O[C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC	252452363	DUGGFXFHRQSRIJ-INWFUHABSA-N	543.660	6.039	30	50	KKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)c3c(F)cccc3F)c1)=C2	263587542	IBXSMTMNWXWARU-UHFFFAOYSA-N	571.374	5.429	30	50	KKEA	
CCCCCCCCN=C1N=C2C(C)=CC=CN2C(=O)C1=Cc1sc(=S)n([C@H]2CCS(=O)(=O)C2)c1O	2082945781	NYZVFFUYCRZXLJ-SFHVURJKSA-N	548.756	5.201	30	50	KKEA	
Cc1ccc([C@@H]2C3=C(C[C@@H](c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651843	PMVSCENVRKXHOM-IIMAJNMQSA-N	515.009	6.414	30	50	KKEA	
CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	2859376	PBMGWGQUYRRUFF-QGZVFWFLSA-N	536.727	5.294	30	50	KKEA	
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)cc2)c1C	6229143	JRAJVCHIPJSERX-UHFFFAOYSA-N	587.605	5.776	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	32792387	BYSIMVBIJVBVPA-RRHRGVEJSA-O	763.115	12.024	30	50	KKEA	endogenous,in-man
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC	95707728	GHVIUCXUOSDTBP-UHFFFAOYSA-N	618.158	5.685	30	50	KKEA	in-vitro
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100553571	BEIFESRXCUTSIZ-LGGPFLRQSA-N	622.943	6.964	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(CC)cc2)nc1C	100680007	UCRIWDVPWDXZCT-RUZDIDTESA-N	560.672	6.319	30	50	KKEA	
Fc1c(F)c(F)c(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F	150345350	DMZNIFIKQOFWLU-UHFFFAOYSA-N	662.226	9.442	30	50	KKEA	in-vitro
CC(C)N(C(C)C)P(OCCC#N)OCCCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21	150352411	XUQUNBOKLNVMMK-UHFFFAOYSA-N	843.955	9.740	30	50	KKEA	
CCCCCCCCCCCC(=O)O[Sn](CC)(CC)OC(=O)CCCCCCCCCCC	169808451	WPNRZVONKRBZDU-UHFFFAOYSA-L	575.463	9.397	30	50	KKEA	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2CC[C@@H](NC(=O)C3(CC=C)CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cl	1776003976	FZXOAPDXCWZRDQ-AREMUKBSSA-N	689.250	5.785	30	50	KKEA	
C=CCC[C@H](C(=O)N1CC[C@@](CF)(NC(=O)c2cc(S(=O)(=O)N(CC=C)c3cccc(C(F)(F)F)c3)ccc2Cl)C1)c1ccccc1	1875294075	LZZRDDGIMPDEAW-UVMMSNCQSA-N	692.175	7.161	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)cc2Br)cc1	1214084	MQDPYUWEEIHMHF-JYRCXFKTSA-N	535.438	6.454	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC	58631959	JWIOKCJPLNKYBQ-LADGJGSJSA-N	734.993	9.747	30	50	KKEA	in-vivo
C=CCn1c(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2CC=C)nnc1SCC(=O)c1ccc(Cl)cc1	100855391	CQINOHGISBCARS-UHFFFAOYSA-N	599.569	6.089	30	50	KKEA	
Cc1ccc(C(=O)Oc2c(Br)cc(/C=N/c3ccc(/N=C/c4cc(Br)c(OC(=O)c5ccc(C)cc5)c(Br)c4)cc3)cc2Br)cc1	150349114	YTKCTGNFXYDOBJ-UQEDWYDKSA-N	868.214	11.293	30	50	KKEA	
O=C(/C=C/c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(Oc5ccc(OC(=O)c6ccc7c(c6)C(=O)N(c6ccc(/C=C/C(=O)c8ccccc8)cc6)C7=O)cc5)cc4)cc3C2=O)cc1)c1ccccc1	150349221	CIVHDKXNINJZFV-KXJQYHRCSA-N	960.951	11.311	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1Cl	150392370	JFSQNBWWBQCNKS-PMERELPUSA-N	651.001	7.636	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	150433280	LAODITYOIOZXIK-JOCHJYFZSA-N	616.460	5.974	30	50	KKEA	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	150459464	JQBMTEGLQGXAND-UHFFFAOYSA-N	843.465	11.556	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	195989449	YUWMRSXALVALAM-NSUCVBPYSA-N	844.121	11.631	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)O	675050382	SHKXZIQNFMOPBS-OOMQYRRCSA-N	702.118	10.614	30	50	KKEA	investigational
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	888089277	SDLLZQLFPYRLFM-SCQMTQESSA-N	610.999	5.397	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCN(C(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cl	1776004979	VHAZFSVUGGZCOO-QYTMHSNXSA-N	719.732	6.689	30	50	KKEA	
Cc1ccccc1NC(=O)C[C@H]1S/C(=N\[C@@H](C)c2ccc(Cl)cc2Cl)N(CCc2nnnn2-c2ccccc2)C1=O	2325874715	YEWATFCXVICPIW-CHOMUJSHSA-N	608.555	5.910	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	1201360	QAFILSKSPCGJCJ-IQGLISFBSA-N	540.454	5.724	30	50	KKEA	
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1	9110856	HDOFHGKQMCCXGV-OAQYLSRUSA-N	509.312	5.149	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	20081460	VFBRRMSRZRNELH-HHHXNRCGSA-N	524.658	5.054	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	25783303	GTVJUSNDNWSBBX-PPHZAIPVSA-N	503.524	6.101	30	50	KKEA	
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681885	DSNMEFYRPYNWJJ-UHFFFAOYSA-N	520.076	6.896	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2N)C(=O)C1	98050390	PADURSPJUMDAOR-UHFFFAOYSA-N	535.795	8.040	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	100701922	XOKNDGAUOUECBK-JOCHJYFZSA-N	584.010	7.403	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100732426	URNFQEMZFRRMRL-SZSRMMGRSA-N	625.718	5.997	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150338953	GGDNKEQZFSTIMJ-AKWFTNRHSA-N	857.949	9.053	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(Br)cc1	150645335	ILUSSOSGMGCMHT-VCIFXJJASA-N	773.521	9.859	30	50	KKEA	
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)N(C)CC3)OCO2	253499827	OZJCHCMGKZJUAK-KISQMOCGSA-N	535.725	5.852	30	50	KKEA	biogenic
CCCCCCCC/N=C1/N=C2C(C)=CC=CN2C(=O)/C1=C/c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158437	NYZVFFUYCRZXLJ-APOSWSHSSA-N	548.756	5.201	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc([C@@H]5CCCO5)[nH]c4c3)C[C@H]1C)C2=O	888088729	OJLKJYVLORBCQI-SXBFAZIISA-N	523.973	5.004	30	50	KKEA	
Cc1cc(-c2nn(-c3ccccc3)cc2CNc2oc(-c3ccccc3)nc2C#N)ccc1OCCC(C)C	1857799734	XEWWUTSZCPJKKH-UHFFFAOYSA-N	517.633	7.411	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	1082088	BSUISPGUVCRMIN-ZOYWYXQUSA-N	567.638	5.734	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc(OC)ccc2OC)cc1	1201218	ZZARJJNPCGSBSS-WTYVLRPYSA-N	505.611	5.273	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2185669	LWQKHZXICMJDJJ-MRDQGFSESA-N	509.986	5.392	30	50	KKEA	
C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccc(Br)cc34)c2C#N)C1	2759042	KJZRTUIIHNLOPP-HNNXBMFYSA-N	502.437	6.975	30	50	KKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)c1ccccc1	5948560	MQWLBDSRHPVAGS-UHFFFAOYSA-N	589.732	8.195	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C	8398507	MGEVOTVEZZSBRL-UHFFFAOYSA-N	508.729	5.560	30	50	KKEA	biogenic
O=C(O)CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(=O)CCC(=O)O)c3)cc2)c1	100038598	OACOKFJXYWTPCA-PHEQNACWSA-N	568.582	5.085	30	50	KKEA	biogenic
CCCCCCCCC1(CCCCCCCC)c2cc(-c3cccs3)ccc2-c2ccc(-c3cccs3)cc21	101772706	HGAWLLXSUXWDFN-UHFFFAOYSA-N	554.909	12.911	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NCCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150339828	KYTVUROWHYYKEL-VCZQVZGSSA-N	930.387	16.135	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C	150422313	UKDMSRKFXSCEFL-VEZPTTSMSA-N	673.813	7.052	30	50	KKEA	
C=C([C@H](COCc1ccc(OC)cc1)C[C@@H](O)C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169832364	GHDPUHRMSWCUMN-ACMRAMMISA-N	669.608	8.094	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCc2ccccc2)c1	229945953	GCEOMUVANKVBLZ-UYDITSSVSA-N	549.689	5.175	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(OC)c(OC)c5)CC[C@]4(C)[C@@H]3CC[C@]12C	253499416	GOSYUKPWUIGIFO-ZCRYTOSTSA-N	576.862	9.958	30	50	KKEA	biogenic
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2coc4ccc(Cl)cc4c2=O)CC(=O)O3)C1=O	263585508	JLUDBIZJUPHIDP-UKDAFGSXSA-N	500.890	5.512	30	50	KKEA	biogenic
O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(F)cc1	1304790	QJWJZTNUTYDFGW-ADXZGYQBSA-N	529.524	5.499	30	50	KKEA	
O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(-c3ccc(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)cc3)cc1)OCO2	4469339	CZMAVSZIMFXCTH-HZUVFDMRSA-N	538.472	6.129	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1CSc1nc(C)cc(C(F)F)n1	8440580	HEGZDHXSJVILOC-NDEPHWFRSA-N	619.738	6.970	30	50	KKEA	
O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1	12376501	SHDDWEHFEITSNC-PLHZELPKSA-N	515.969	6.015	30	50	KKEA	
COc1ccc(OCc2cc([C@H]3C(C(=O)Nc4cc(C)ccn4)=C(C)NC4=C3C(=O)CCC4)ccc2OC)cc1	18059037	QGZMEUWKCPAVQP-PMERELPUSA-N	539.632	5.593	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	33353437	UROPEGASBUUIRH-MNNSJKJDSA-N	588.498	6.311	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037840	LTEHNDVSJMKXCI-FOVJLYNBSA-N	523.651	5.251	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCCCC	40165311	ZQQLMECVOXKFJK-NXCSZAMKSA-N	645.947	10.460	30	50	KKEA	endogenous,in-man
C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	59611971	NYSXYIOWPYKUCL-UHFFFAOYSA-N	539.967	5.057	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	100669913	AKEBGZHUZDOYDS-GDLZYMKVSA-N	597.033	7.553	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	100836472	LIEBGOWSYYVXTI-QPLCGJKRSA-N	551.734	6.003	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccc(OC)c(OC)c1)N1CCCCC1	102313156	WBANCMPLLXJXKZ-KTMFPKCZSA-N	551.838	7.252	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	245229362	VQUJTJJNPHDQSI-OIPVWHMQSA-N	515.609	6.028	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CCC(c2ccccc2)(c2ccccc2)O1	253500728	OHAANEIIOVTZON-OAWRKMITSA-N	508.746	8.647	30	50	KKEA	biogenic
O=C1C(=C2C(O)=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2O)C(O)=C1c1c(O)cc(N(Cc2ccccc2)Cc2ccccc2)cc1O	526058469	BBRVTZBJQPHUOT-UHFFFAOYSA-O	689.788	8.204	30	50	KKEA	
CC(C)=CC[C@@]1(c2c[nH]c3ccccc23)C(=O)C(O)=C(c2c[nH]c3ccccc23)C(=O)[C@@]1(O)CC=C(C)C	2332925047	FKARJDVLURQXTL-ZWXJPIIXSA-N	508.618	6.452	30	50	KKEA	
CCCCCC[C@@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C=C2C=C(c3c(C)cccc3OC(C)=O)OC=C2C1=O	2332926201	ICNBSDULKWXIKX-IQQYZTMQSA-N	520.622	6.108	30	50	KKEA	
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC	719688	QMKIHUCOMSISGT-SSEXGKCCSA-N	555.675	6.235	30	50	KKEA	
CCOc1ccc(C(=O)/C=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@@H]2c2ccccc2)cc1	8400384	LNPTUCNDPZXBBA-RNZRCIAZSA-N	518.609	7.477	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCCCC)c(OC)c2)cc1	16729963	YRHDKANVVZVZMN-RBJSKKJNSA-N	537.653	5.810	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1OC	18153803	AXCFTEFLILHMEZ-WENCNXQZSA-N	589.088	6.380	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100553581	BEIFESRXCUTSIZ-ONOMSOESSA-N	622.943	6.964	30	50	KKEA	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N\Nc4cc(Cl)ccc4Cl)C3=O)n2)cc1	101415480	HYXNPONUMTVHRR-JJKYIXSRSA-N	567.414	6.253	30	50	KKEA	
O=C(Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)/C(Cl)=C(/Cl)C(Cl)=C(Cl)Cl	102315152	HTNXSCNLEAMTEF-YWEYNIOJSA-N	534.717	9.147	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(=O)CCCCCCCCCCCCCCC	150339340	HNJKCVLFJLXANK-UCNLINEOSA-N	894.313	14.129	30	50	KKEA	in-vitro
COc1ccc(Cc2ccc(OC)c(/N=C\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OC)c3)c2)cc1/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1	150354198	AQJCPVBDBKUHCK-QFLPJMABSA-N	858.773	10.030	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C	150422182	PCXGNBGMNYVOGS-VDBNUPDGSA-N	671.841	7.604	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C	257356100	FTQDJVZNPJRVPG-UDQKLAAESA-N	512.731	6.983	30	50	KKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@]12C	1857741712	KOUIOTCBGZWINU-YMBNUKDPSA-N	546.489	6.985	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccc(N3CCOCC3)cc2)cc1	1132798	RNAXQDLMVGWBAM-XJFCNFDWSA-N	554.643	5.230	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c1	2533768	XGICYRBXGVAORL-PKAZHMFMSA-N	558.128	7.467	30	50	KKEA	
O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCCCC1)c1ccc(Cl)cc1Cl	2544460	NLKJIPQNBBGXRX-RWPZCVJISA-N	500.451	6.497	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	59706423	FSVQCVWFXBYEQK-WINIVTDRSA-N	600.506	5.503	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1	100650546	POEVVOAOYSCLKC-AREMUKBSSA-N	530.422	6.243	30	50	KKEA	
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc12	106814782	BHEUBBJANOVSOH-DPNNOFEESA-N	575.581	7.725	30	50	KKEA	
CCCCCCCCCCn1nc(C)c(/N=N/[C@H]2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c1C	150390235	WZYBOKINIPLLCP-ZSYJNEHLSA-N	934.454	13.236	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1	150435666	GSOBFAFMGBUVGA-VDKPZLLLSA-N	636.701	7.363	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1	150435836	WILFOJKZRHUJRB-SZYGQJGOSA-N	650.709	6.680	30	50	KKEA	
CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2OCCCCCCCCCCCC)cc1	150635274	NZCBPEWQBRQGMG-UHFFFAOYSA-N	842.798	14.316	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164720005	HPNULWLLEOKCID-SMYKQSBYSA-N	662.089	6.781	30	50	KKEA	in-vitro
NC(=S)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(N(C(N)=S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=Cc2ccccc2[C@H]1c1cccc2ccccc12	2080420348	DZBPPYDGRUFRDS-HKBQPEDESA-N	828.748	11.270	30	50	KKEA	
COc1cc(/C=C2/C[C@@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cc(OC)c1OC	2325899171	RRGBEQKTAGMODW-DARQFGRUSA-N	794.949	7.075	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2105865	VAKGZOPRLWUQQB-AREMUKBSSA-N	588.926	6.857	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	2779804	AWHUUILQNOLHPC-PPHZAIPVSA-N	521.610	5.036	30	50	KKEA	
CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2ccc(OC(F)F)c(OC)c2)s1	2806893	YENYTDTWLCIDSU-INIZCTEOSA-N	500.449	5.226	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(Cl)c2)c(C)c1	5357398	LMMOMRWOZMBOFO-NRFANRHFSA-N	539.009	5.548	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)cc1C	24081341	KWXLEIHKERHLAE-QHCPKHFHSA-N	515.448	5.076	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95698368	SFEKJPRYZMFTFH-OWOJBTEDSA-N	664.118	9.020	30	50	KKEA	in-vitro
CCCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	100561625	CCNDDAISOUEHNT-XYFQYJLHSA-N	537.656	6.459	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	100574780	FEOZCRONQVYOJT-DICHSLLOSA-N	572.101	6.860	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	100675453	GFZWVJCYVXVZES-DEOSSOPVSA-N	562.644	5.765	30	50	KKEA	
CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	252428224	VAEZLCHCFUMAGF-WGLAXHJDSA-N	500.595	6.167	30	50	KKEA	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	257173545	QEJFEIOBCOMMKR-LFKGWSAMSA-N	609.720	5.041	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	1202068	OFYFKDBIJRFJOG-XXKRRWLPSA-N	547.648	5.723	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(OC)cc2)cc1	1202332	UITAWITTWBGPEA-VVFBEHOQSA-N	523.629	5.851	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1	2757740	FZZJGPHRKRWPML-FQRUVTKNSA-N	512.071	6.007	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	8450856	GZCRGCDQYGNXMM-QNLPTKCRSA-N	523.633	7.384	30	50	KKEA	
COc1cc(C2C3=C(CCCC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c(Cl)cc1OCC(=O)O	13915593	MODIHWQLWIOWRR-UHFFFAOYSA-N	521.997	5.738	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2F)cc1	16805345	FNUMHQAYRFWMKB-NRFANRHFSA-N	524.570	5.339	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	77292998	YMYQEDCYNANIPI-NMJNODIHSA-N	728.109	8.167	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl	97950754	SQJRGMNDJBAVCS-QHCPKHFHSA-N	567.023	7.575	30	50	KKEA	
O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100043302	CETXMCMQEXPPLV-UHFFFAOYSA-N	528.095	5.564	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	100701918	UEUXXPCGGNIJBQ-HSZRJFAPSA-N	567.023	7.273	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463643	JURGPKJLMVEWAT-JVJOXMINSA-N	634.179	7.222	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OCCc5ccc(OC)cc5)c3)CC(=O)O4)C2=O)cc1	217989339	LWVGYRHQYYFCAI-IGGWZVJDSA-N	578.617	6.391	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCc2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596475	VXAMCTSMLZMWQB-ZUYMJASHSA-N	662.095	5.173	30	50	KKEA	biogenic
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(-c3cccc(Cl)c3)o2)C2=C(CC(C)(C)CC2=O)N1	673509	ODHGYZDTDPZVDB-MHZLTWQESA-N	502.014	6.546	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1	1084384	VGISXZFRXPYDRQ-AREMUKBSSA-N	505.412	6.872	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063253	LMZUYQHFVGZZOP-SYBRLPANSA-N	533.668	7.113	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1	2352973	PJPZQKKBYWKUAM-AFUMVMLFSA-N	503.238	5.222	30	50	KKEA	
COc1ccc(OCc2cc([C@H]3C(C(=O)Nc4ccc(C)cn4)=C(C)NC4=C3C(=O)CC(C)(C)C4)ccc2OC)cc1	4410421	SOPWAQBFSLQPIS-HKBQPEDESA-N	567.686	6.229	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	9380456	RRHDTTDDLBKSSI-RUZDIDTESA-N	525.432	6.654	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1	17819508	UJFUHSGUWSDHNI-VWLOTQADSA-N	566.078	7.712	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19798575	FBXRCVPFHWSREI-CLYVBNDRSA-N	505.998	5.916	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN	32793850	FHQVHHIBKUMWTI-VKCRSGJVSA-N	718.010	11.053	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C	59608118	RHUKWFRXLNVWIG-QFIPXVFZSA-N	543.049	5.192	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100554138	BRWMYAQOLLRRQX-MNNSJKJDSA-N	568.066	5.605	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100575827	GQVXBPXINIRPHX-SSOJOUAXSA-N	530.448	6.411	30	50	KKEA	
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cc(Br)cc(Br)c4O)c3c2C1	102304480	AGSYYQMKPICIEZ-JKJOSHCESA-N	552.336	6.909	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	118915857	ARBKTKAUJNRJQD-UWMGJQHDSA-N	572.878	8.431	30	50	KKEA	
O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N(O)[C@@H]1CCCC[C@H]1N(O)C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1	150340890	VWHFLRGVWVBFFY-NDOUMJCMSA-N	714.906	9.583	30	50	KKEA	
COc1cc(-c2ccc(/N=C/c3ccc(Br)c([N+](=O)[O-])c3)c(OC)c2)ccc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1	150352365	IOSFAXUUCOVWEB-IHXWQEJPSA-N	668.298	8.213	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150463847	FWSCFIOLGYGWHX-JOZOHXTNSA-N	693.847	8.121	30	50	KKEA	
O=C(Nc1nc2ccccc2s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	150629915	KUCUJIYYLPZZOP-UHFFFAOYSA-N	660.258	6.971	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1cccc(C(F)(F)F)c1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	217672205	BAGMIDNHTXPJLG-YPCDYVTLSA-N	584.572	6.386	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2c1ccccc1	245324846	AJNLEPGHDIMHDI-XCSHZTEHSA-N	521.660	8.092	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253505792	LXJJPMRXQSENFL-AFMGTOGMSA-N	590.849	6.962	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc(OC(C)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253506787	XLIXQISESPQBNE-KVOWTBODSA-N	604.872	8.787	30	50	KKEA	
C[C@]12C=CC(=NOCC(=O)NCCc3c[nH]c4ccccc34)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253533814	RVZSSVZDUJZMCW-BMGPUZPHSA-N	515.698	5.689	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253614176	FBSVHROTXUJUHS-NZLQAHAUSA-N	512.775	7.749	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	631368	ORGRCOUWMCHZCD-IBGZPJMESA-N	512.971	5.073	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O	720662	IQQYFMUEUBWVGS-JBEBIEQOSA-N	511.441	6.594	30	50	KKEA	biogenic,in-vitro
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	2923369	LPRMRXRCKUPTRY-ZTOMLWHTSA-N	533.621	5.334	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	5357062	IAICEXZNVAXQLI-DEOSSOPVSA-N	578.643	5.302	30	50	KKEA	
COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2N1	16425512	PPCZDQMMNHULRJ-PXNSSMCTSA-N	501.534	5.616	30	50	KKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c2C#N)cc1	33354781	GCEPYVFZMPNIMM-UHFFFAOYSA-N	592.145	8.871	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC	82181649	MWTIGLPPQBNUFP-RRHRGVEJSA-O	707.095	12.191	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC	85588049	WKJDWDLHIOUPPL-JSOSNVBQSA-N	679.873	8.389	30	50	KKEA	endogenous,in-man
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	100680284	LQDUCKHNDXZFAF-RUZDIDTESA-N	576.715	6.888	30	50	KKEA	
CN/N=C(/C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[C@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1OC(=O)c2ccccc21	102299896	DIBUZWOMXHYDIE-ZEDIYNIWSA-N	599.685	6.878	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1nc(Sc2nc3ccccc3s2)nc(Sc2nc3ccccc3s2)n1	150453555	WZQRSULACUZKGM-UHFFFAOYSA-N	693.090	12.091	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150463877	GHIQIZFTIAXKMO-ICQXDZJJSA-N	657.814	7.358	30	50	KKEA	
CCCCCCCCCCCCNC(=O)Nc1cc(NC(=O)NCCCCCCCCCCCC)c(Br)cc1Br	150654554	MZTOZJNZFBBMGD-UHFFFAOYSA-N	688.634	11.296	30	50	KKEA	
C=C(C)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217812023	NOYPKRXHHRKFGW-LJQANCHMSA-N	500.503	5.276	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253498942	BCBXQCAEFQEDQZ-ZBOJRWGSSA-N	584.838	7.984	30	50	KKEA	biogenic
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)c5c(Cl)cccc5Oc5ccc(F)c(Cl)c5)CC4)cccc3C2=O)C(=O)N1	2325898949	GGNVCZSKDBQTTQ-HHHXNRCGSA-N	634.491	5.590	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	1446501	AQQWBWMXKIPTTH-XMMPIXPASA-N	540.597	6.203	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(Cl)cc2)cc1	2030060	NOLBOUUVEQETBV-IANOAQMISA-N	508.061	8.739	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2Br)c1	2105709	GAOCLLYRGMFMRC-HSZRJFAPSA-N	556.453	5.527	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	2758189	NLJWUDLATOVVSB-SRPFZCJZSA-N	514.449	6.705	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2926112	NHOYONUDLMVMLP-PZGXJGMVSA-N	548.466	6.977	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC	8743998	LSYABCVXXSIWDC-BVYAJCBJSA-N	509.480	5.905	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCCC)c(OC)c1	9246318	VSDAHFVVICLRCL-MNNSJKJDSA-N	519.638	5.807	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411768	TWTXFFLXJGPVMW-XHCCPWGMSA-N	502.611	6.286	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	20324283	ZWACNLIJRQNJHX-VUMVONDWSA-N	512.400	5.126	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2F)cc1OC	20418786	FAKOAUJQYDRUKZ-JRPXNJEYSA-N	526.608	6.152	30	50	KKEA	
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC	49877340	DGOSGFYDFDYMCW-OEFRVDPMSA-N	672.944	7.313	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)OC(C)(C)C	150338909	GSRMFGLPZIIYJT-TVALRIBFSA-N	966.593	17.445	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1OC	150345162	ONGVTTDOFMMHAG-XJNHXSSVSA-N	656.764	5.650	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1	150435656	GSOBFAFMGBUVGA-XRDGOKTRSA-N	636.701	7.363	30	50	KKEA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)ccc1OCCc1ccc2c(c1)CCO2	253404325	HUCONLQHAVCMHI-WUKQQSQZSA-N	560.602	6.309	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	253502798	XXKAHEPTTFPVMT-KKRMWTDISA-N	551.719	10.118	30	50	KKEA	
CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	253534180	CWJKYZBNMBLVGW-GFMJVKSMSA-N	542.845	8.705	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C1=O)cn2C	263586116	QKRCWOKKOFFQPJ-OJESGLHMSA-N	558.590	6.218	30	50	KKEA	biogenic
C=CC[C@H](C)C(=O)NC[C@@H]1CC(C)(C)CN1C(=O)c1cccc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1	1875294078	MCMKQFNCSRKFFE-OFVILXPXSA-N	591.696	5.656	30	50	KKEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CN(C(=O)[C@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)CC[C@@H]2c2ccc(F)c(F)c2)c1	1875294318	DTCVNFGDDAJMCT-PMERZARXSA-N	783.338	7.317	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1	648681	HDDAEBOGIAPKSO-XMMPIXPASA-N	514.416	5.788	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1Br	2757366	OOIYOTHDXROHHZ-MMTVBGGISA-N	584.938	7.349	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	8424651	JEHQHAXBRDPSNW-UHFFFAOYSA-N	547.209	7.850	30	50	KKEA	
Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c4)c3N2)cc1	8454745	HVTDCGLLCOKPJA-UXHICEINSA-N	610.477	7.027	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	19880967	CBBQCOKUNOFLPT-SSOJOUAXSA-N	512.002	5.376	30	50	KKEA	
C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	59749793	UMEFZPJWVIHKPS-UHFFFAOYSA-N	540.995	6.153	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21	95670883	RWPXWSAQRABUGR-MRCUWXFGSA-N	514.072	5.573	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OCCC)cc2)cc1	100680302	DYHKJSMVLKHGAG-VWLOTQADSA-N	578.687	6.379	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1	100681188	SLAPORDPOPICCN-DGPALRBDSA-N	541.644	6.202	30	50	KKEA	
O=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100702171	RQOQHWUOSKJUNO-UHFFFAOYSA-N	533.284	7.517	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	100837519	JJNMPQOJDMVKJL-VVLSBWROSA-N	618.667	5.569	30	50	KKEA	
N#Cc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@H]3S(=O)(=O)c2ccccc2)cc1	101081061	PAVXJUWEWPSSRT-UUYOXRPTSA-N	553.705	5.613	30	50	KKEA	
CCOc1ccc2nc(Sc3ccc(/C=N/c4ccc5nc(SCC(=O)NCc6ccccc6)sc5c4)cc3[N+](=O)[O-])sc2c1	150359890	JOVKMTNNXICHRK-DPNNOFEESA-N	671.851	8.523	30	50	KKEA	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(/C=N/N(c3ccccc3)c3ccccc3)cc2)cc1	150444049	DKBBOVHILZGXDZ-QLPAPZDMSA-N	660.774	9.188	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)s2)cc1	150458113	HXNLTSRGMGIPIT-PLQDCEFPSA-N	661.805	7.668	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150476318	HSXAVPDVGAGPRN-HYVCFMKYSA-N	696.678	8.512	30	50	KKEA	
Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/[C@@H]3CCS(=O)(=O)C3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/[C@@H]3CCS(=O)(=O)C3)c2c1O	159082097	DTRFLLXMHBTIQC-YZCFRMDHSA-N	752.908	5.969	30	50	KKEA	biogenic,in-vitro
CC(C)C(=O)/C=C(/O[C@H](O/C(=C\C(=O)C(C)(C)C)C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C	251439656	TVGJQCBRGDFLKY-ZTVVZRKZSA-N	548.805	8.565	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1	514285454	GDQPMVOXJPWIKQ-UHFFFAOYSA-N	505.831	10.699	30	50	KKEA	
CC(C)OC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCC#CC2(O)CCCCC2)C1=O	2080318007	RRGWOFWYWDVDCO-QQTULTPQSA-N	517.647	5.696	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cc3c(cc2Cl)OCO3)cc1	708013	CKODWWPLGXLAEV-KWMCUTETSA-N	536.024	5.925	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	1141092	DCLDAEUWWJDOOY-MCMMXHMISA-N	518.429	5.062	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	1202320	UITAWITTWBGPEA-OOWIMERYSA-N	523.629	5.851	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(CC)cc4)c3C#N)c3ccccc3n2)c1	2108320	SCWFHFQRLHNIAR-UHFFFAOYSA-N	545.708	8.804	30	50	KKEA	
C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc(Cl)cc1	2747146	ROCZQUAZYDTKAH-JOCHJYFZSA-N	510.775	5.026	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	2757872	AQIAITQBRRILQJ-HRFSGMKKSA-N	586.548	6.124	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2926096	KEOQLGGCWKLDDA-CCLHPLFOSA-N	510.461	7.231	30	50	KKEA	
CCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCCC)c3ccccc3n2)nc2ccccc12	8398495	UERMJDAMIFUQEN-UHFFFAOYSA-N	540.704	8.704	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(C)cc1)C(=O)C[C@H]2c1ccc(F)cc1	12413024	AQGPFKXVTQFWOQ-BERHBOFZSA-N	503.595	5.906	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1	16729872	LYIQGLQVQNPWEY-OAQYLSRUSA-N	524.570	5.339	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	16729979	WQOMZOBWYCOEJQ-NDEPHWFRSA-N	533.621	6.280	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	19706973	FEJUFSNFABGSRS-UHFFFAOYSA-N	513.569	5.372	30	50	KKEA	
Cc1ccccc1Nc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	95100396	WWLHTSCXTQWEPE-UHFFFAOYSA-N	622.254	7.773	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	100579378	MGLBASKIJQATJT-NLGDKJDOSA-N	542.720	6.779	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S	100795696	MUFPAPKPRFXLAT-IZHYLOQSSA-N	521.708	5.912	30	50	KKEA	
O=C(O)c1cc(Cc2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)c(C(=O)O)c2)ccc1/N=C/c1ccc(C#Cc2ccccc2)cc1	150484975	LZMHLOQAOZOASX-DWBUZRECSA-N	662.745	8.975	30	50	KKEA	
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCC	163325151	SCWVNRVOGVIXNF-AARKOHAPSA-N	764.035	10.730	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@]4(C)[C@@H]3CC[C@]12C	252677864	AFMDVWTXOYCNIM-AHIBKSTKSA-N	529.725	6.367	30	50	KKEA	biogenic
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	253609449	RMLFYKFCGMSLTB-FEYAJNMKSA-N	568.971	11.861	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@H]43)C2)cc1	257350443	XMGNMSAMPZFGJW-WWQNNPMUSA-N	558.869	8.161	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@@]43C)[C@H]1CC[C@@H]2O	257372820	LOMKDBOLEIVYSN-GKBRQFDASA-N	503.687	5.523	30	50	KKEA	
COc1ccc2c(c1)c(C(=O)C1=Cc3c(OC)c(OC)c4c(ccc5cc(OC)c(OC)cc54)c3CCN1C)c(C)n2C	263585148	FPBPYBOHMAJVHT-UHFFFAOYSA-N	580.681	6.548	30	50	KKEA	biogenic
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1OC	263586581	VXSDFOYTDMRXFX-IBGZPJMESA-N	544.556	5.587	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C[N+](C)(C)CCO[P@](=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016446	WDTDXEZJIUAULM-FLXDVKDSSA-O	801.164	12.746	30	50	KKEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)Nc1cccc(C)c1	1120996	XIIQSZMKTPTDGU-UHFFFAOYSA-N	565.464	5.485	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Br)cc2)cc1	2185564	RTAJDTNBBMIRIQ-DJUQAAIZSA-N	588.498	6.442	30	50	KKEA	
Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1	3816294	HEUVRFNVTLGKMZ-SANMLTNESA-N	504.468	5.044	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	6460369	CYMWAFGYYDZLJK-LMAJSVEBSA-N	552.324	5.382	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	16805239	ULTQXMVLTFUQKX-HXUWFJFHSA-N	518.422	6.115	30	50	KKEA	
N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1	43202900	CITWCLNVRIKQAF-UHFFFAOYSA-N	520.039	5.514	30	50	KKEA	in-man
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85588191	DKLQKRSJZISZKW-KNFJROLASA-N	784.025	10.614	30	50	KKEA	endogenous,in-man
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2	95537470	TZUJORCXGLGWDV-DZBJMWFRSA-N	754.614	5.349	30	50	KKEA	in-vivo
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	97950769	BVJOMLWPXGNWRU-XMMPIXPASA-N	551.068	8.494	30	50	KKEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97968786	ULWYYPBIFOCBNK-PMERELPUSA-N	540.660	5.183	30	50	KKEA	
CCCCCCC[C@H](Nc1ccc(N[C@@H](CCCCCCC)n2nnc3ccccc32)cc1)n1nnc2ccccc21	100001140	QJLDDHRAHMBLPX-KKLWWLSJSA-N	566.798	9.118	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(CC)cc2)cc1	100679896	ZSMUZEZVWQZYGD-DEOSSOPVSA-N	548.661	6.152	30	50	KKEA	
CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC	114146157	KHOXIGZKRZJQTF-NDEPHWFRSA-N	526.799	8.627	30	50	KKEA	
O=C(/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150338520	PCINQRFLHHIVBS-OWOJBTEDSA-N	880.204	9.377	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1	150398152	HKTCQTSRLANKAC-UHFFFAOYSA-N	678.467	8.051	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	150656901	XCHLKHZCISXQPT-LTJMTCASSA-N	660.796	6.005	30	50	KKEA	
CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)s4)s3)s2)s1	167400174	IYCHXHNXTBDCNT-UHFFFAOYSA-N	611.064	14.300	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C)CC[C@@]5(C)[C@@]4(C)CC[C@H]3C2(C)C)cc1	257350160	VFGHBIXKSXXDAP-IUKZIYMJSA-N	582.935	9.826	30	50	KKEA	
COc1cc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc(OC)c1OC	263586344	SUCSPWRCLXKETH-RCAFHROTSA-N	512.514	5.197	30	50	KKEA	biogenic
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(NC(=O)[C@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)CC2)c1	1776003915	CXVDYLGRRRWXRV-JGCGQSQUSA-N	725.230	6.322	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2cccc(Br)c2)o1	648678	HDDAEBOGIAPKSO-DEOSSOPVSA-N	514.416	5.788	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1OC	716695	KWQOLQPLGWSUDU-WENCNXQZSA-N	514.578	5.617	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cccc(OC)c2OC)cc1	861380	YUNIIDWXEBEALJ-KCWXNJEJSA-N	531.649	5.950	30	50	KKEA	
N#Cc1c2c(c(NN(Cc3ccc(Cl)cc3Cl)Cc3ccc(Cl)cc3Cl)n3c1nc1ccccc13)CCC2	5313840	PHDCAQXBMGEJMP-UHFFFAOYSA-N	581.334	8.491	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C	5919100	NZALVCDJDBPPDU-QHCPKHFHSA-N	550.608	5.814	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1CSc1ccccc1	8450305	PCJYYZFXQFRWAI-PMERELPUSA-N	553.728	6.934	30	50	KKEA	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl	9302339	CEJVILMQBFWQJF-UHFFFAOYSA-N	515.035	5.013	30	50	KKEA	
CCOC(=O)/C(C(=O)c1ccc([N+](=O)[O-])cc1)=C1\Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1	12412148	DJRWPBVNPHCKSH-ORIPQNMZSA-N	519.557	5.559	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O	14089767	HMMGKOVEOFBCAU-BCDBGHSCSA-N	512.731	6.839	30	50	KKEA	endogenous,in-man
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16731751	UTVIXRMKOBHMOO-SANMLTNESA-N	507.558	6.083	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCCC	85427190	NSXLMTYRMFVYNT-GSEBOFAUSA-N	645.022	11.841	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	87520300	BLGKYYVFGMKTEZ-VEZWYSRTSA-N	702.071	7.611	30	50	KKEA	in-vitro
CCCCCCC[C@@H](Nc1ccc(N[C@H](CCCCCCC)n2nnc3ccccc32)cc1)n1nnc2ccccc21	100001141	QJLDDHRAHMBLPX-HEVIKAOCSA-N	566.798	9.118	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	150385554	ZHPQLLDBXUYCLU-GVXSCFBNSA-N	655.651	6.202	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150418412	JCTKKPYJMAPTQD-XKNZNLGKSA-N	647.750	6.717	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1	150435617	RXPCOCGRINZVLD-HWTUVFLMSA-N	640.714	6.166	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)s2)cc1	150458116	HXNLTSRGMGIPIT-ZAOVDLIJSA-N	661.805	7.668	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)s2)cc1	150460620	JKLBPGVAZJASOH-QOISPNJLSA-N	641.815	7.513	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	150570372	QMEYUKHOCBVSAQ-ACEXITHZSA-N	669.991	11.530	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1CC[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	150570374	QMEYUKHOCBVSAQ-NCRNUEESSA-N	669.991	11.530	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	169816889	PWYADUXRZDRPRO-UHFFFAOYSA-N	589.852	12.398	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254751640	ZZKIZZPHRSGBCQ-UTJDGHFISA-N	883.004	5.958	30	50	KKEA	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccc(OC)c(OC)c2)cc1	1303164	LYYYXIWLMVGEQO-HMILPKGGSA-N	552.549	6.175	30	50	KKEA	
Cc1c(/C=C/C(=O)/C=C/c2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)[nH]c(C(=O)OCc2ccccc2)c1C	2519630	LEMFZUFFJOYLON-YTEMWHBBSA-N	536.628	6.586	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(I)cc2)C2=C(CC(C)(C)CC2=O)N1	2896418	RLLDZBHDMKLBIY-NRFANRHFSA-N	505.396	5.381	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC	8413153	AQLIVDQFSQKABK-JOCHJYFZSA-N	526.431	5.104	30	50	KKEA	
Oc1ccc(Br)cc1/C=N\Nc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1	8872082	JQZLFUAAVBUBAB-NUJZUDFISA-N	559.346	6.197	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)F)c1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100556	VFOFGHHOROTIDC-GZMMTYOYSA-N	639.180	7.517	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97977058	FXYSUBUUWQUMAN-QGZVFWFLSA-N	521.769	7.233	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=Nn2c(nc3cc(S(=O)(=O)O)ccc32)[C@H]1S(=O)(=O)O	100664379	ODSWOIJCXMWVDD-VWLOTQADSA-N	555.763	6.691	30	50	KKEA	
C[C@@H](Cc1ccccc1)[n+]1noc(/N=C(/O)Nc2ccc(Br)cc2Br)c1Br	136224773	ZHZKJGOLLYYBKZ-NSHDSACASA-O	560.064	5.711	30	50	KKEA	
C(=N/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1)\c1c2ccccc2cc2ccccc12	136821514	YTQJDHXUIDAWHI-RADFJULRSA-N	559.698	9.397	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3ccc4ccccc4c3)nc2c1	150351472	XQVFYBAPSAHODE-UVHMKAGCSA-N	616.196	7.313	30	50	KKEA	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2cccc(C(F)(F)F)c2)S1	150376393	VWGMLXIISITXRS-CREILXJYSA-N	627.975	6.763	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150441780	HIQIBUARVMFXSE-JNYBUSFRSA-N	682.223	8.013	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150476321	HSXAVPDVGAGPRN-QMDVFYPZSA-N	696.678	8.512	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Sn](Br)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	170162400	GHTDTEBNYTUTDL-UHFFFAOYSA-M	939.855	11.902	30	50	KKEA	
C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12	253373990	KVUJWPMSFGUUSH-ZPULPCPSSA-N	596.639	5.962	30	50	KKEA	
CCCCCCCC[C@H](CCCCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@H](CCCCCC)CCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43	1501018235	MBCCXMJGNFCYKE-AQOUDTPCSA-N	872.868	13.265	30	50	KKEA	
C=CCNC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)sc2c1CCCC2	1857800895	PGQCPBPZLKDKJM-XZOQPEGZSA-N	587.145	6.800	30	50	KKEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)c5c(F)cccc5Sc5ccc(Cl)cc5)CC4)cccc3C2=O)C(=O)N1	2325899125	PRNYBLGMIOTTAK-MHZLTWQESA-N	616.114	5.295	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2OC)cc1	801122	QCLBTILWSZSRMP-WBBHLRKXSA-N	523.629	5.851	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	986567	JQCXXEPNSXRKKH-SLGOVJDISA-N	552.627	5.801	30	50	KKEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1	1155626	CJWSDXHMYPVQSV-KMRXNPHXSA-N	515.606	5.329	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC	1427277	DPRVUXBHNBYQCX-WXTAPIANSA-N	500.620	5.766	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	19760632	JWOQJTNGEITARA-AYWVHJORSA-N	523.629	5.851	30	50	KKEA	
CCCCN(CCCC)C[C@@H](/C(C)=N/Nc1ccccc1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	25585194	KKXZCQBJKCMAFH-XVZZAOHZSA-N	539.720	7.637	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	59706227	ZBWHRGVLIAAWEL-LYZGTLIUSA-N	538.040	5.835	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Br)cc1	97969024	UXGOVXUKIIZJHL-NDEPHWFRSA-N	577.519	6.257	30	50	KKEA	
COc1cc(OC)c([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1Br	100004662	MFMFHJWWBHEFLL-OAQYLSRUSA-N	507.421	5.326	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	100674266	JEFJLNZUTHDFDW-FQEVSTJZSA-N	530.850	5.478	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1C	101130073	FBKCYIOAPCIHJF-XIEYBQDHSA-N	547.702	6.259	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC	150339507	BTGGRPUPMPLZNT-PGEUSFDPSA-N	927.534	19.125	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCC/C=C/CCCCCCCC	150349505	RKWFXILULDJZBB-JJYVMECISA-N	907.140	13.207	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)nc1C	150434361	AYVFXOCAIZPHDO-GDLZYMKVSA-N	648.778	7.190	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1C	150508032	QILUFVJSEAEPCY-IQPMGOHCSA-N	676.864	6.635	30	50	KKEA	
C=C[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccccc1)[C@H]1C[C@H](O)[C@@]2(OCOCC[Si](C)(C)C)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C	216536352	QQXYAWAVGJMFCG-VODVQQQZSA-N	967.323	9.461	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1Cl	245229286	SNZKXROYLGSZTB-OJVQTWHJSA-N	825.208	10.556	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)OCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492729	UQHHSSJZGSONDE-HBGWRFJVSA-N	516.876	10.745	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)c(C)c2)SC1=S	2665877	RGXMYFWEBUCORB-UQQQWYQISA-N	503.693	6.660	30	50	KKEA	
C=CCSc1cc(Cl)ccc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2SCC=C)CC1	19893367	MZMMSUVDHZDIJN-UHFFFAOYSA-N	507.508	6.148	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1	20057891	JELNASRSQUKFFS-MUUNZHRXSA-N	514.622	5.113	30	50	KKEA	
COc1ccc(/C=N/N(C)c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1OC	22591031	WYKCNPHRPLQEMS-OGLMXYFKSA-N	503.400	6.061	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	33354680	QHALWPNBLRJJLP-OSPAZUARSA-N	632.713	7.022	30	50	KKEA	
CCCCCCCCCCOc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1	36310635	NXDZVUAKVFVDSL-UHFFFAOYSA-N	523.626	6.294	30	50	KKEA	in-vitro
FC(F)(F)C(Oc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1)C(F)(F)F	68572886	RYHBTJRTQATNDU-UHFFFAOYSA-N	580.329	7.085	30	50	KKEA	
CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1C#Cc1ccccc1	100002007	QFLOJAMZLQXHFS-AREMUKBSSA-N	522.557	5.158	30	50	KKEA	aggregator,in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Br)c1	100077116	MMUCCILRDZSCPY-CLOONOSVSA-N	560.941	6.760	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCOC)cc1	100674613	CPLRUZKKBSEYQG-PMERELPUSA-N	543.660	6.368	30	50	KKEA	
CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)SC1=Nc1ccc(N2CCOCC2)cc1	252594368	BSAVBQCSJMZEAN-JCZIGYIGSA-N	542.151	7.013	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@@]43C)[C@@H]1CC[C@H]2O	257372821	LOMKDBOLEIVYSN-KWZBAXAASA-N	503.687	5.523	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	672211	VDEXYJKJBSNKFV-JQJBXXCASA-N	531.656	7.340	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1	1186639	WQZOGKXWCYKYQK-PMERELPUSA-N	526.633	6.379	30	50	KKEA	
Cn1c(=O)c2c(nc(Oc3cccc([C@@H]4Nc5ccc6ccccc6c5C5=C4C(=O)CC(C)(C)C5)c3)n2C)n(C)c1=O	1218917	VNSBNIGRADCGRT-MHZLTWQESA-N	561.642	5.226	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccc(O)c2)cc1OC	1460991	VVLUHOHDBHLQKR-CHJDUVSTSA-N	524.617	5.718	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1	2776588	RCAPHQIPWLXLDA-NLFFAJNJSA-N	510.428	5.390	30	50	KKEA	
Brc1cc(Cc2cc(Br)c(OC[C@H]3CO3)c(Br)c2)cc(Br)c1OC[C@H]1CO1	4552103	GUGHYOFMFMXUQO-CHWSQXEVSA-N	627.949	5.883	30	50	KKEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	8450849	AABSDELTGRHGBY-UKJJDJLKSA-N	529.596	7.118	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(F)cc2)cc1OC	18046874	GFXKHJZEWASCCL-PKHCJMHPSA-N	544.579	5.608	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(CC)cc2)cc1	100680261	MNYDDVNGEBQEQH-QHCPKHFHSA-N	534.634	5.762	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	100840306	NFDYKYAILWJHOL-PYCFMQQDSA-N	538.743	5.263	30	50	KKEA	
O=C(N(Cc1ccccc1)Cc1ccccc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	108647969	KBZJKAXKRHPQAC-UHFFFAOYSA-N	505.327	6.114	30	50	KKEA	
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150339971	ZXHJIRSEEIEAQG-UHFFFAOYSA-N	808.141	9.263	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1	150435677	HVHKVIAFIOCFPO-RBHLQMETSA-N	648.737	7.232	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150466099	LBDPJTIUJPUCTP-NNZNMFTDSA-N	666.752	6.722	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC	169636813	XBNZFPFCTSJHRI-FIIAPBGQSA-N	634.131	13.711	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253503320	KNVVNPTUMKQDSI-TXYOUFDSSA-N	587.761	5.909	30	50	KKEA	
C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C	255221567	JPYYWXPAHJBKJX-YKCAGXSWSA-N	522.638	5.239	30	50	KKEA	biogenic,world
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5cc(OC)ccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	263585116	FGXVIBQRKDVLFF-MWQQKMCLSA-N	551.595	5.732	30	50	KKEA	biogenic
N#Cc1cc(NC(=O)Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)ccc1Oc1ccc(C(F)(F)F)cc1	1875279523	SMUHPWKMIMXUGO-UHFFFAOYSA-N	555.512	7.549	30	50	KKEA	
Cc1ccc(Oc2ccc(CN=C(Nc3sc(-c4ccccc4)nc3-c3ccccc3)c3ccccc3)cc2)cc1C	2050025020	NXZQIRAQRYXBBL-UHFFFAOYSA-N	565.742	9.945	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1	718271	CLXOGWXCTKHVCL-QXNWPYRLSA-N	508.618	6.420	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	986569	JQCXXEPNSXRKKH-IPBJYNAHSA-N	552.627	5.801	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	1203978	COJIYHDJZSNXQY-MUAVYFROSA-N	514.021	6.193	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](C)NC(=O)c1cccs1	2859270	XZGUDMIOSSRWCQ-OAHLLOKOSA-N	524.697	5.179	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1COc1c(F)c(F)c(F)c(F)c1F	8450325	WTGIIJJQAMZKGT-RBTNQOKQSA-N	661.627	7.365	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2)cc1	16729520	XWTAXIREUVLUAZ-JOCHJYFZSA-N	520.607	5.590	30	50	KKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1c(F)c(F)c(F)c(F)c1F	36046351	ZLBYHYPUEUMDLS-UHFFFAOYSA-N	503.471	6.145	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	100576023	IAZBIUXATMFCNK-MMTVBGGISA-N	536.068	6.682	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)O	150352612	PZFZLRNAOHUQPH-DJBVYZKNSA-N	910.485	16.188	30	50	KKEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl	252394555	ROMCGFKMJYZVMT-KYSSWMQMSA-N	541.829	5.077	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccc(OC(C)=O)c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253506797	XLIXQISESPQBNE-SNTBLZKESA-N	604.872	8.787	30	50	KKEA	
COc1ccc(C(=O)O[C@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@H]4C[C@@H]4O[C@@]43C2)cc1	257356846	KQZNNHHBRGZDCQ-AVDQUUOESA-N	536.797	8.473	30	50	KKEA	
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)cc2c1	263585537	JTXJSJBIJCSKDA-ZRNHNWMXSA-N	555.539	5.032	30	50	KKEA	biogenic
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	708840	HOMBNCIAELSWOR-PVPMGCCUSA-N	523.814	6.811	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1	1111161	QXNFUQRIHFCZPE-SONOPUAISA-N	530.646	5.774	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2)cc1	2771866	AWDJKFZLZRQYAR-HLADLETHSA-N	509.602	5.679	30	50	KKEA	
O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Br)cc2)cc1	4528457	JHGRZIUFCWMPDC-ZMOGYAJESA-N	507.304	5.564	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Br)cc1	8416404	GPCLOEKABHCKNH-NQHRYMMQSA-N	568.464	5.172	30	50	KKEA	
Cc1cc(Br)c(Nc2nc(N/N=C\c3cc4c(cc3Br)OCO4)nc(N3CCOCC3)n2)cc1Cl	33353374	LUSAXEGPYRLFNU-KALUYTGESA-N	625.709	5.113	30	50	KKEA	
CCCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	53305929	ZBTVEZAYTNGJOI-OLILMLBXSA-N	550.577	6.947	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1	59626726	BNNZGOLLFMZYMO-CYBMUJFWSA-N	558.413	6.012	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	100574769	OEKHYMITKWDPSF-XHCCPWGMSA-N	566.492	6.401	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	100726558	KYJCUPIACOQAKV-QHCPKHFHSA-N	615.937	9.029	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1	150344644	VUXJDZVQYBZCFC-VKHMYHEASA-N	626.147	7.691	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1	150344646	VUXJDZVQYBZCFC-GSVOUGTGSA-N	626.147	7.691	30	50	KKEA	
CCCCCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO	150345521	GKVFGASRDPSFII-UXGDOFLHSA-N	749.020	10.447	30	50	KKEA	
CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(/C=C/C(=O)c4ccccc4)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(/C=C/C(=O)c4ccccc4)cc2)C3=O)cc1	150403801	GDCPICLWNGXITL-PKRYOZTKSA-N	931.013	12.991	30	50	KKEA	
Cc1ccccc1NC(=O)C1=Cc2ccccc2/C(=C/Nc2c(Cl)cccc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C1=O	161285178	NPFBCKBTYWQRDB-RGEXLXHISA-N	646.968	7.270	30	50	KKEA	
N#CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1	253487598	MLSFPYGNQRKITH-OWVPHQBPSA-N	557.631	5.632	30	50	KKEA	
CCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CCCCC)C[C@@]21C	253507002	ZSKDUHROILWCQC-VGWMXMAPSA-N	588.757	6.158	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261523615	SMJGVXNFFICYOY-DAQSKQCCSA-N	953.245	10.671	30	50	KKEA	
CCCCCCCCCCCCCCCCC/C(=N\OCC)[C@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	2049513526	FISCKKNDWJISAP-VTDBIDGRSA-N	507.756	7.614	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2	1461040	IYIWESNIDAWOCX-JPQMRUPTSA-N	552.671	6.411	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1Br	2757364	OOIYOTHDXROHHZ-NGOKVRLYSA-N	584.938	7.349	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2)cc1OC	9598300	QXNMNRVRAAINPM-YUDQIZAISA-N	508.618	6.013	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1	16729532	WDWSMSSKPVYKCP-OAQYLSRUSA-N	506.580	5.200	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC	38143156	GLZQVYDFXUECNY-DEOSSOPVSA-O	509.689	5.439	30	50	KKEA	in-vitro
O=C(O)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681855	KZUSAXRVIONPJU-VKHMYHEASA-N	514.078	5.716	30	50	KKEA	in-vitro
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100073216	PHPWAQPZOOYSQS-ZTOMLWHTSA-N	566.912	7.794	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	100575934	SWVPUIXWWBFFLM-SSOJOUAXSA-N	562.515	6.366	30	50	KKEA	
O=C(Oc1ccc(-c2ccc(O)cc2)cc1)[C@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F	100661836	DJAOEKZXQIPPOC-AWEZNQCLSA-N	593.267	6.531	30	50	KKEA	
O=C(c1ccccc1)c1cc(Cl)ccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1	101453101	XIMDCPWMQSQGPT-AWQADKOQSA-N	607.051	6.822	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccc(Cl)cc1)N1CCCCC1	102313159	APEPVDLYTWKTAD-HYOGKJQXSA-N	526.231	7.888	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150339451	HKWJHKSHEWVOSS-MRQSADPDSA-N	971.002	7.958	30	50	KKEA	in-vitro
Oc1c(I)cc(I)cc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1	150440707	UGNCPQUPIVIIDL-JFLMPSFJSA-N	621.260	5.323	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)s2)cc1	150460632	JKLBPGVAZJASOH-YELMDPSYSA-N	641.815	7.513	30	50	KKEA	
CCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21	169990077	VWWIAQNEZFWMFK-UHFFFAOYSA-N	531.355	6.753	30	50	KKEA	
C=CCOc1ccc([C@]2(O)NC(=S)N[C@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@@]2(O)C(F)(F)F)cc1	170623710	GHXXSKXJBNWWDS-AKIFATBCSA-N	559.393	5.476	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)[C@]2(F)C(F)(F)C(F)(F)[C@@]3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]3(F)C2(F)F)C(F)(F)C1(F)F	212554040	DFGLLDMCDAKADU-RBVZJJKUSA-N	774.127	9.119	30	50	KKEA	
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	253502621	MXGAOIRJBACCEY-OMUPPKGASA-N	568.971	12.149	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1	257356442	IAEKFZXJTDNGTI-SKFRVSDOSA-N	542.870	9.190	30	50	KKEA	
C[C@H](Cc1ccco1)N1C(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(C(N)=O)cc1	1875322081	HUCZAKJQWRFADH-PFIRAYPVSA-N	545.448	5.277	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2ccc(OC)cc2)nc1C	631106	FNQCZVSDSCBUES-QFIPXVFZSA-N	536.606	5.127	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1	648502	QOQNXGSQJPORBG-HSZRJFAPSA-N	500.389	5.398	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	1461094	FFTBUNGMGSGJCN-WRGVRERRSA-N	542.607	5.852	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2OCc2ccccc2)cc1	2757482	NXAZICIOEBUESW-UBOZLPQGSA-N	551.683	6.835	30	50	KKEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2	2863469	UNUDBVACSUZELC-MHZLTWQESA-N	543.973	5.613	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	6212975	QRZCTDCDDZWZSA-QHCPKHFHSA-N	593.639	5.558	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	27547870	UPSLMWSDSMQJCT-ZBLYBZFDSA-N	502.536	6.706	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	85556600	TYAQXZHDAGZOEO-KXQOOQHDSA-O	735.061	11.244	30	50	KKEA	endogenous,in-man
Nc1ccccc1Nc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	95100406	LYSPVPIILPGPIA-UHFFFAOYSA-N	623.242	7.047	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	97977066	HOLRDMUGDOIBSU-QGZVFWFLSA-N	521.769	7.233	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559900	BBFZLKMXJVFFLI-GDJIYFAZSA-N	570.513	7.335	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(OC)c2)cc1	100679858	ZFBGRWMOAONXFM-HSZRJFAPSA-N	550.633	5.599	30	50	KKEA	
O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1	150369659	XDJHUKUSTMRTRB-UHFFFAOYSA-N	659.439	8.810	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150486753	OFJQFMSNVJIRTN-YSJQHINGSA-N	716.668	8.666	30	50	KKEA	
CC1=C(c2ccccc2)[C@@]2(c3ccccc3)[C@@]3(C)C(=O)[C@@](C)(C(c4ccccc4)=C3c3ccccc3)[C@@]2(C)C1=O	169415562	NBMUMLNUVRPNNO-KMJUKGKLSA-N	520.672	8.207	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)c1OC	218103388	HRDIRDZEVRAFGZ-PXDDYHHSSA-N	535.552	5.735	30	50	KKEA	biogenic
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(OC)c(OC)cc3OC)C5=O)c(O)nc2c1	253623716	ITUZLFVORDADMQ-ZKAWIHBPSA-N	555.539	5.032	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(Cl)cc2Cl)cc1	2757432	UEAVJGVLWKYQJG-XRHLQHRESA-N	526.460	6.849	30	50	KKEA	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	2860573	QIFKFQIGXQVYNM-UHFFFAOYSA-N	551.457	6.246	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925834	USWBDKKZZPZARV-NJHZRGNWSA-N	542.075	7.232	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Cl)cc2)cc1	2926488	HOZIATCLFCATPS-JHOBJCJYSA-N	544.047	6.332	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	32838068	MWRBNPKJOOWZPW-SKIDARPTSA-N	744.048	11.609	30	50	KKEA	in-vitro
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)SC1=S	100872219	ZDXBBYYGQXVGDK-SGEDCAFJSA-N	617.797	5.402	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C1=NN(c2ccccc2)C(=O)C1	101001234	GLUQXHPFFFNLBG-UHFFFAOYSA-N	504.759	9.468	30	50	KKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC1=S	150385023	ZUAXGFCSWBLLHJ-LZYBPNLTSA-N	624.254	7.318	30	50	KKEA	
C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	247835440	NAXJLYBHSMUSAV-XCMMHNIUSA-N	681.143	13.029	30	50	KKEA	biogenic
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1COc1c(F)c(F)cc(F)c1F	252427648	AYBWPKYDULKECL-BDDZUHPXSA-N	580.622	7.867	30	50	KKEA	
CCCCCCCCNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	252549079	QSRQXCRHDWNLLQ-NBGIEHNGSA-N	567.727	5.140	30	50	KKEA	
Cc1ccc([C@@H]2C3=C(C[C@H](c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651846	PMVSCENVRKXHOM-URAOTHONSA-N	515.009	6.414	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1	1438147	YXPNQFSFFHALMC-SOKVYYICSA-N	535.438	6.454	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191794	MFUYVXOITCROGR-JCQPUDPBSA-N	527.996	5.698	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)n1	95676811	KXQUYHRRCVECPV-UHFFFAOYSA-N	585.111	6.740	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	95681702	OWIAIPIQXHPUHV-UHFFFAOYSA-N	548.965	6.984	30	50	KKEA	in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)ccc1OCC(C)C	97966925	VEOWAUVBMDIDNQ-SANMLTNESA-N	571.512	5.093	30	50	KKEA	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1I	100341107	AFMCANXAEKJFTI-ZVHZXABRSA-N	531.306	5.263	30	50	KKEA	
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	102191084	CATKZNHUBTWOSQ-FQLXRVMXSA-N	624.793	7.160	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc2nc(-c3cccc(Br)c3)oc2c1	150350586	YQBZMUCKFFBKGL-YSURURNPSA-N	645.032	6.923	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163962848	XCSZRHBSQLYKOK-CDGOZMSNSA-N	842.136	8.707	30	50	KKEA	in-vitro
CCCCCCCCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	254712222	CSJQKNNPFKFWLO-DBJPWDQESA-N	566.136	5.739	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	666914	OSUWSLKXPZXDPE-WINIVTDRSA-N	522.041	6.292	30	50	KKEA	biogenic,in-vitro
C=CCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@@H]2c2ccc3ccccc3c2)cc1	2085548	ZMMOJGVZPTUXRI-SANMLTNESA-N	528.406	6.079	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(OC)cc2)cc1	100675306	FKESLAUHPHKFAJ-VWLOTQADSA-N	578.687	6.235	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150445616	NOTAMKLKMUQBEA-UUALVTFQSA-N	644.702	5.778	30	50	KKEA	
C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21	226074613	KISYEEDMAYYTIK-JOCHJYFZSA-N	536.760	7.952	30	50	KKEA	
C=CCOc1ccc([C@]2(O)NC(=O)N[C@@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@]2(O)C(F)(F)F)cc1	252515900	OJSSTAMJXQUXKD-MDNUFGMLSA-N	543.325	5.311	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	261517074	DCGHXGQTWWDGTQ-SRUOLNOESA-N	795.001	7.110	30	50	KKEA	
CC(C)Cc1ccc([C@H](C)C(=O)N=C2C=CC(=[S@](=O)(O)c3ccc(NC(=O)[C@@H](C)c4ccc(CC(C)C)cc4)cc3)C=C2)cc1	334158578	VUTVCSTWCKNGGB-NSOVKSMOSA-N	624.847	8.012	30	50	KKEA	
N#Cc1ccc(Cc2cnc(NC(=O)Nc3ccc(CCn4cc(Br)cn4)cc3)s2)c(C(F)(F)F)c1	1875351115	LIENVHDKALUXNW-UHFFFAOYSA-N	575.414	6.470	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[n+]1ccsc1)OC	8034876	NMHKTASGTFXJPL-MHZLTWQESA-O	593.788	7.172	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc1	95740516	CQISYTXUORWJSX-UHFFFAOYSA-N	641.082	14.087	30	50	KKEA	
CCCCCCCC(=O)N[C@H](NC(=S)Nc1c(Br)cc(OC)cc1Br)C(Cl)(Cl)Cl	97950723	YZGXEOKPRXGQKO-MRXNPFEDSA-N	612.643	6.680	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	97950764	UWSCEKLINMNTBM-QFIPXVFZSA-N	648.910	8.481	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	100677296	WHHCKOUJDOSJIP-XMMPIXPASA-N	580.659	5.607	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	100681089	JKYHNCRWTDENEE-OAQYLSRUSA-N	575.470	6.507	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C	100681451	VKGDIZSETHGCGZ-HXUWFJFHSA-N	561.418	6.332	30	50	KKEA	
CCCOc1c(I)cc(I)cc1-c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N	150388029	DSZGEHONMRQVJS-UHFFFAOYSA-N	619.204	5.478	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150466716	NDVKOHRAFCYAJZ-AGGHSELMSA-N	632.738	7.450	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1ccc(OC)cc1	217674075	YUFTXJZDUDGNRJ-JVAFGIKQSA-N	537.584	5.745	30	50	KKEA	
CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc1	245310708	KCMGKKHKRKXFOT-IXWSHXFHSA-N	534.619	5.815	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(Cl)cc2Cl)cc1OC	863407	LMOVYNIAHXAJTM-QLXKLKPCSA-N	530.448	6.324	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2OC)cc1OC	1461005	XSHCCMIQKRHGPY-JPZYQRIQSA-N	538.644	6.021	30	50	KKEA	
N#Cc1c(NC(=O)c2ccc(COc3ccccc3Br)cc2)sc2c1CCCCCCCCCC2	2111877	DXNYNKXSEAYUPX-UHFFFAOYSA-N	551.550	8.433	30	50	KKEA	
O=C(Nc1c(F)c(F)c(Br)c(F)c1F)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12	2780272	HONHFFZSLHZVTE-UHFFFAOYSA-N	523.162	5.579	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1	8432048	SDWHJFGRBQYUTC-YTTGMZPUSA-N	547.611	7.241	30	50	KKEA	
CCCCN(CCCC)C[C@H](/C(C)=N/Nc1ccccc1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	25585189	KKXZCQBJKCMAFH-KIUICIIMSA-N	539.720	7.637	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	97950928	KBZUQJHRQKIRCW-QHCPKHFHSA-N	598.037	7.794	30	50	KKEA	
CCCCCCCCCCOc1cc(Br)c(OCCCCCCCCCC)cc1Br	100300711	JFMBJLMINSDIQC-UHFFFAOYSA-N	548.444	10.251	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Br)c1)c1ccco1	150432985	IAJQWDXUZBIWKP-FQEVSTJZSA-N	616.427	5.023	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150462806	MVXUFUWGMRNRTA-FFMCZVIESA-N	671.841	7.748	30	50	KKEA	
COc1ccc(/N=C2\S/C(=C\c3cc(Br)ccc3OCc3ccccc3F)C(=O)N2C)cc1	225385641	SFIGXLUGEZXTGL-FONFATMFSA-N	527.415	6.410	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	1501017332	ONDPKGSAWAOCRS-BNGZFJQHSA-N	744.108	7.138	30	50	KKEA	
C=C(C)CNC(=O)[C@H]([C@@H]1CC[C@H]1C(=O)OC)N(C(=O)c1cc(Cl)cc([N+](=O)[O-])c1)c1cc(C)ccc1OC(C)(C)C	2325839158	KOOLOJFSZXDJMW-PLXFJCCSSA-N	586.085	5.641	30	50	KKEA	
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1	3943562	HTIKWNNIPGXLGM-YLINKJIISA-N	597.905	6.912	30	50	KKEA	in-man
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C	8433362	RVQDZCVNAXEABN-VWLOTQADSA-N	560.672	6.408	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	8437791	RJECHNNFRHZQKU-RMUVNZEASA-N	651.117	13.977	30	50	KKEA	endogenous,in-man
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(Br)cc23)cc1	98050357	QLXILZHRLHQXNG-UHFFFAOYSA-N	623.385	8.979	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1ccc2ccccc2c1O	100308904	UGGBEBIJLHFSIP-UHFFFAOYSA-N	624.888	9.742	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1)NCCc1ccccc1	150361934	AKQMEPLPUXMPDH-DPNNOFEESA-N	641.825	8.167	30	50	KKEA	
N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](c1ccc(Br)cc1)S[C@@H]2c1ccc(Br)cc1	150382463	FOEHBYHVSZHDSR-BJKOFHAPSA-N	669.489	8.392	30	50	KKEA	
Nc1cc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)c1	150388314	NQCJHUZDGXIKNF-UHFFFAOYSA-N	985.241	12.991	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150445391	YYLBGXYSIQNAHO-DFXXOVSGSA-N	658.729	6.168	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1C	150609290	ACWICHUONGFHBT-DWLKXISJSA-N	646.769	5.533	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	195973559	GVHNMUOGGQCAMY-ITCJRZMASA-N	819.223	13.848	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1	245229499	ZOGDNICMWMEEGH-ZQBSIFDSSA-N	557.690	7.035	30	50	KKEA	
CCCCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	253504369	BNRZTAGSLUXWEY-HNZSIELSSA-N	613.093	13.646	30	50	KKEA	biogenic
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)C2=O)cc1	257349054	LEIIVFATEXFRNO-CPAZUWPRSA-N	576.755	6.562	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1	867323	LLSZIEVIUOSCSF-NRUKRWIHSA-N	509.650	6.462	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3Cl)s1)C(=O)C[C@H]2c1ccsc1	1421895	CPAVQABVMIQGDU-INIZCTEOSA-N	516.113	6.709	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2061983	RHGXARMWCLVIED-MNNSJKJDSA-N	516.012	6.627	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	4067925	KMYVNIRAPYPYIF-BYKKXRHASA-N	508.058	6.832	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	4068296	ZUBNLMZFJLOBGU-NFQMXDRXSA-N	542.097	6.102	30	50	KKEA	biogenic,in-vitro
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccc(OC)cc1	18172568	NTILTAXXHDKBHE-HPMVVLTCSA-N	508.662	7.485	30	50	KKEA	
C=CCc1ccccc1OCCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	59821621	RUXSKNNRLFVBIS-UQQQWYQISA-N	563.473	5.414	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	59835536	WDINUCGUCYAZPN-YMGMXPECSA-N	531.565	5.696	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCc1ccccc1	100215780	PGDYFEWJRFZBDO-RUZDIDTESA-N	560.444	6.168	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(O)cc1Cl	150386540	OCZQGYGKQXWLRB-DSYFWJFXSA-N	768.377	10.275	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC)c(Br)c2)[C@@H]1c1ccc(Br)cc1	150430535	ZCQMIADSGSJTRV-NVIJWRNBSA-N	636.340	6.544	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1	150440064	IXWKXDUJSMOLAL-HTDBSKDNSA-N	709.821	7.897	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(I)cc1	150476817	NORYLGBXJDLGSS-GDLZYMKVSA-N	649.529	6.517	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150567372	WBOZIXHPUPAOIA-MVZZHCESSA-N	810.255	10.284	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccc(Cl)c(Cl)c3)N4)c2C#N)C1	169619810	ITZFUOKPWLCVBT-MSIBFWPZSA-N	554.425	7.160	30	50	KKEA	
O=C1[C@@H]2[C@@H]([C@@H]3C=C[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]31Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C12OCCO2	216020713	ARAXRMVEMCQVIF-QTQMWEONSA-N	585.909	5.246	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@H](CO)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC	248299193	ZFUXWVVVWGWGPQ-PRURZLHWSA-N	684.144	10.849	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Cc2cc(C)cc(C)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254376402	VSXAFEPYVMYOJE-PQUGGTGLSA-N	813.941	5.860	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@H](C)CO5)[C@H](C)[C@H]4[C@@]23C)cc1	257347451	IDRXMKKUUVPKNE-LNAHFIDLSA-N	755.008	7.387	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	1772492138	BFHMKTVRGVIFNE-MNOMAAEISA-N	701.986	6.572	30	50	KKEA	
C=CCOC[C@]1(C(=O)N2CCc3ccccc3[C@@H]2CNC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccccc3)ccc2Cl)CCCN(C(=O)OC(C)(C)C)C1	1776004881	POQHXZOWYHPIKS-ASVWIKLXSA-N	777.384	6.797	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	708168	ZZISXLNUWTZCRV-UZTOHYMASA-N	584.507	6.123	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)s1	1122689	NWBKQIKQKCAXLQ-PRAQEBQASA-N	544.673	6.083	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3cc4ccccc4oc3=O)n2)cc1	2030105	WGIRWSDIFIOVQM-UHFFFAOYSA-N	534.593	6.386	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	2383747	BPKYDISWELDUFU-UHFFFAOYSA-N	555.447	7.469	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2772026	AMPMLRVCRRPTHO-JHOBJCJYSA-N	523.585	5.399	30	50	KKEA	
COc1ccc(Br)cc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4048133	GJVIAGAUPRGYFR-QMTYFTJSSA-N	509.831	7.091	30	50	KKEA	
O=C(C[n+]1ccn(C[C@@H](OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1	4213334	BHXRHLZSAINIQS-AREMUKBSSA-N	553.268	7.369	30	50	KKEA	in-man
O=C1C(Cl)=C/C(=C(/c2cc(Cl)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br	4261872	KGDDIJKLMLNSCH-YVLHZVERSA-N	581.065	5.841	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1	5357365	RSFDOCJTSCUAEZ-XMMPIXPASA-N	546.645	6.018	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1	6458590	KAZBTSVKDNAJST-HSZRJFAPSA-N	533.631	5.669	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	8214783	PHEDXBVPIONUQT-RGYGYFBISA-N	616.836	5.753	30	50	KKEA	biogenic,in-vitro
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccccc1	8450807	GKLKWQAQBYCWCJ-IYVASWNSSA-N	632.714	5.222	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450884	ZYUKOBXXDOBKFQ-TZUCAZQYSA-N	689.810	5.678	30	50	KKEA	
Cc1nnc(SCc2cc(O)nc(N/C(=N\C(=O)c3ccccc3)Nc3cccc(Cl)c3)n2)s1	18178555	XUWGSUONEGTYGY-UHFFFAOYSA-N	512.020	5.008	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC	150457058	FZIFKBJLIYHAAG-QMWVLESOSA-N	642.774	7.612	30	50	KKEA	
CCCCCCCCCCOC(=O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)OCCCCCCCCCC)C2=O)SC1=S	150501613	NJXLHBURLKHYRP-JEIPZWNWSA-N	771.190	10.407	30	50	KKEA	
CC(=O)OCC1=C[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]2[C@H](CC1)C2(C)C	253852844	NMTNFTPLDSEWKL-YKTRLMSGSA-N	548.676	5.640	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)OCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	409414431	VLMAOZSPUIFNLW-BWWBUEQCSA-N	530.903	11.135	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)cc1Br	1140824	BEXWGMIAOUADRX-OWJWWREXSA-N	546.483	5.841	30	50	KKEA	
C=CCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@H]2c2cc(OC)ccc2OCC)cc1	2085474	RCFSFEDOOAWFFA-RUZDIDTESA-N	599.425	5.175	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2758114	ZDAGKKOYVJLTEP-ZOYWYXQUSA-N	556.102	7.480	30	50	KKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2OCC(=O)O)C2=C1CC(C)(C)CC2=O	8461814	REKVUGYOZDTLSS-UHFFFAOYSA-N	516.432	5.228	30	50	KKEA	
CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1	8846375	COAKUYHRDDZAQI-MSUPTPDXSA-N	508.761	5.751	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	8916513	WLBTWEJSMDEORT-PZGXJGMVSA-N	520.069	6.976	30	50	KKEA	
COc1cccc(OCCN2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n34)CC2)c1	20150210	AJIZCCYVXNLDAK-UHFFFAOYSA-N	511.670	5.466	30	50	KKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC	100613355	ARFXTIMIICRYDH-MUUNZHRXSA-N	543.689	6.726	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s4)s3)s2)s1	150367393	UBMTYFFPSPVBSP-UHFFFAOYSA-N	966.588	15.324	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150398780	OHTDDMXWVUOEIO-JOHYPREOSA-N	677.739	5.133	30	50	KKEA	
N#CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3Cl)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1	150436314	SBSWJWUNUHQIFJ-CXNUKBDRSA-N	620.492	6.877	30	50	KKEA	
O[C@@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cn1c2ccc(Br)cc2c2cc(Br)ccc21	150472647	OHTAMDGCFANJHW-GFCCVEGCSA-N	631.127	7.165	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	201168654	KSVODRGOBYCXKF-HFBOQBPWSA-N	750.291	13.997	30	50	KKEA	
CCc1ccccc1N1CN=C2N(C1)C(=S)[C@@]1(C#N)CN(c3ccccc3CC)C[C@@]2(C#N)[C@@H]1c1ccccc1OC	226624229	PHIHYJLAFBYBSJ-SKTSAMEXSA-N	574.754	5.920	30	50	KKEA	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253502572	JPWWVSGLQAUOEU-XKCAWYINSA-N	564.723	5.133	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	253503088	DUFLDRKJKWPJLH-CWGNWBIHSA-N	570.771	5.692	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	6459978	TYNYMHSRRVTGBZ-RCRUUEGKSA-N	553.615	5.921	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO	8552309	PAZGBAOHGQRCBP-HGWHEPCSSA-N	749.020	10.447	30	50	KKEA	endogenous,world
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@H](O)CS(=O)(=O)Cc3ccc(Cl)cc3)n2)cc1	8589857	MAVKJXJLJAJORW-DEOSSOPVSA-N	565.116	6.017	30	50	KKEA	aggregator
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC	58638840	OZSITQMWYBNPMW-GDLZYMKVSA-N	592.795	8.953	30	50	KKEA	in-vitro,metabolite
CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC	100503890	KGEXFGDEDXQZLQ-QKSCFGQVSA-N	551.941	9.953	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNc1cc(CCC)c(C#N)c2nc3ccccc3n12	100693033	QVCFNJYZRFIIEL-UHFFFAOYSA-N	502.791	9.985	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150435435	IVTKOYCZXOACFX-QMMFTLRZSA-N	718.640	8.114	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(CCCCCC)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253505539	KUYJAUBIDWYCSR-ZQMXNJHASA-N	590.933	12.023	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCC	1501017246	JBJSVLZKWGLXMO-QDCHUWSPSA-N	804.075	5.481	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cccc(OC)c2OC)cc1	861379	YUNIIDWXEBEALJ-PBBNMVCDSA-N	531.649	5.950	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cc(OC)ccc2OC)cc1	1201215	ZZARJJNPCGSBSS-NGOKVRLYSA-N	505.611	5.273	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2OCc2ccccc2)cc1	2757480	NXAZICIOEBUESW-NYFMKLKXSA-N	551.683	6.835	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)cc1	8444071	UCJLBPVQURQKIB-ZWVRTZEQSA-N	554.687	7.193	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC=C4[C@H]3CC[C@]3(C)[C@@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)cc1	36371485	UYXCBXVQTSNFTP-VDLLBNLESA-N	540.854	9.110	30	50	KKEA	
CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)ccc2O)cc1	101405200	HOYYOPVQECUWBL-QXIMTPKDSA-N	506.312	5.336	30	50	KKEA	
Cc1ccccc1NC(=O)c1cc2ccc(/C=N/c3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])c5ccccc45)cc3)cc2cc1O	108905012	IBRYSPBCPZUQKH-ZSNJKBEMSA-N	611.614	8.570	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	150339998	NPCZZYKITFKRQZ-FQUZZJBASA-N	861.431	17.765	30	50	KKEA	endogenous,in-man
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150387091	WQMWNXHUUDIZBP-TXTDGAROSA-N	663.749	6.555	30	50	KKEA	
O=C(NC(=S)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1ccc2ccccc2c1	150396694	IRMBYGADOYWTBU-UHFFFAOYSA-N	656.420	8.025	30	50	KKEA	
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4C#N)cc3)c(=O)n21	239025322	BKDWOIGKOFLPTE-XIFFEERXSA-N	585.685	5.437	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1	245229497	ZOGDNICMWMEEGH-DIKHQHBXSA-N	557.690	7.035	30	50	KKEA	
CCOc1ccc(/C=C\C(=O)c2c(-c3ccc(Cl)cc3)nc3n(CCN(CC)CC)c4ccccc4n23)cc1	334163513	VKMPBSISJQZDKE-MOSHPQCFSA-N	541.095	7.246	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1OCCc1ccc2c(c1)CCO2	824739436	MIZRTUMTPCBLJH-SHWCSCQISA-N	742.181	5.156	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NC[C@H](CC(=O)O)c1ccccc1	1772492383	CATZXTDLBUPYIP-PEGAERBWSA-N	549.708	5.585	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccccc2Br)c1	648499	ATDQHMNXDFCBMR-DEOSSOPVSA-N	512.400	5.178	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2779922	WTGKVODIAWBCMT-ZTOMLWHTSA-N	514.021	6.324	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCCC	8444098	YRAMIVRCEXKZOZ-YQPGIBNTSA-N	552.715	7.965	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O	8860505	HVAUUPRFYPCOCA-AREMUKBSSA-O	524.700	6.256	30	50	KKEA	in-vivo
O=C(NN1/C(=N/c2ccccc2)SC[C@@]1(O)c1cccc(Br)c1)c1ccc(Cl)cc1	25560347	ZFMFTTPMNRXFML-CKVBZJJFSA-N	502.821	5.329	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@H]3c2ccc(F)cc2)cc1	33354707	CJVQAHSAWKYOOD-HEIROHQZSA-N	553.033	7.702	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037722	HMGRBYFAVRKIJP-YSZBQJHXSA-N	511.615	5.381	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)N2CCCCC2)cc1OC	95607769	XTQZNJYCPDZDNA-DIGXQUICSA-N	701.927	8.078	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	100554441	OSYLXJNWFDIIDE-GTYOFVGBSA-N	539.628	5.688	30	50	KKEA	
COc1c(I)cc(I)cc1/C=C1\S/C(=N\c2c(C)cccc2C)N(c2ccccc2)C1=O	150356464	YKHRKHHEWFWYSX-HPWCONDSSA-N	666.322	7.330	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1F	150482758	KUBGYVYEIYHQKD-MUUNZHRXSA-N	644.149	8.507	30	50	KKEA	
O=C(/C=C/c1cccc(Br)c1)c1c(-c2cccc(Cl)c2)c2cc(Br)ccc2[nH]c1=O	170618972	AWECOINKAOFMSU-JXMROGBWSA-N	543.642	7.270	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12	209342712	RWVDHFLTDHDJKH-ZRJNXXGPSA-N	630.589	6.670	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F	230032686	ZJEFGNCWTDJDHJ-NQHRYMMQSA-N	594.561	5.592	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253533731	QLSKKZPCPDCUDT-RYNPTTKRSA-N	573.734	5.820	30	50	KKEA	biogenic
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@@H](c2cc4ccccc4nc2O)CC(=O)O3)C1=O	253623820	NROFMQUZHKLTQP-LLXCYVELSA-N	525.513	5.023	30	50	KKEA	
C=CCOC[C@@]1(C(=O)N2CCCC[C@H](NC(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(Cl)cc4)c3)C2)CCCN(C(=O)OC(C)(C)C)C1	1875293708	ABBAMAPPPRVQAK-LUPQGNFSSA-N	763.785	6.706	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	1130075	PETOHSRCCALPSR-NFQMXDRXSA-N	514.534	5.301	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(N(C)C)cc2)cc1	2030044	XKEMUEYVDIOLCB-OSPAZUARSA-N	516.685	8.152	30	50	KKEA	
CCOC(=O)c1c(/N=C/c2ccc(/C=N/c3sc4c(c3C(=O)OCC)CCCC4)cc2)sc2c1CCCC2	3205270	SUQPGGRIHNDQPT-LTTYKRRRSA-N	548.730	7.422	30	50	KKEA	
N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)nc1SCC(=O)Oc1ccc(OCc2ccccc2)cc1	4046392	BGLWOWUNOOBIOR-UHFFFAOYSA-N	572.642	7.293	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	9041761	SKEUQOUNZHIONP-VWLOTQADSA-N	509.603	5.002	30	50	KKEA	
CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCC	71788534	ZLGYVWRJIZPQMM-HHHXNRCGSA-N	579.756	7.376	30	50	KKEA	in-vitro
C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1	100523663	YHWBJFDMALHJIG-HWRYFGFYSA-N	524.440	5.780	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100554144	BRWMYAQOLLRRQX-ZTOMLWHTSA-N	568.066	5.605	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCCC(C)C	150422220	VVFUEDKKESHPCC-NNZNMFTDSA-N	689.831	7.743	30	50	KKEA	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1	150426808	UECPOOLZHDSPEC-NXLSWJSLSA-N	636.107	5.668	30	50	KKEA	
CCCCCCCCCCCC[Sn](Cl)(Cl)CCCCCCCCCCCC	169810865	YREAYUWMESCMHJ-UHFFFAOYSA-L	528.281	10.748	30	50	KKEA	
CC1=C2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]2CC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	257349318	NIBJHZMALCCDHM-QOXNAPSUSA-N	510.679	8.286	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)n(CCc3cnc[nH]3)c(C)cc2=O)cc1	888089728	CEFWXIGJLQSLNP-RUZDIDTESA-N	509.647	5.262	30	50	KKEA	
COc1ccc(-c2oc3ccc4c(c3c2CC(=O)O)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1	1848443463	UPBFGGZMNSVQEG-XKZIYDEJSA-N	516.502	5.378	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)[C@@H]1O	2080792956	KQKIBPHENIYGEF-SATOTVDQSA-N	741.990	5.238	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	2926687	AQRKGYDGYZKOAM-IDISGSTGSA-N	525.114	6.064	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1C	5355327	FCROLXKIGZLPOW-DEOSSOPVSA-N	580.659	5.526	30	50	KKEA	
CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	16977148	MOBCATQFZRZFEZ-LJAQVGFWSA-N	513.594	7.188	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	25783299	GTVJUSNDNWSBBX-WINIVTDRSA-N	503.524	6.101	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	95803334	SSDSCDGVMJFTEQ-UHFFFAOYSA-N	530.878	10.725	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCCn1c(CC[C@@](C)(N)CC)nc2cc(S(=O)(=O)O)ccc21	101016443	FTHZRKJABKKXHF-HKBQPEDESA-N	549.866	8.605	30	50	KKEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3c(Br)cc(Br)c(OC)c3Br)nc21	152267732	OCTJNHOMSBAZIM-UHFFFAOYSA-N	642.171	6.192	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCF	164091185	GFHJCDJVUAFINE-KXQOOQHDSA-O	753.051	11.193	30	50	KKEA	
COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl	245226906	ROMCGFKMJYZVMT-OPZHZCDLSA-N	541.829	5.077	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	254745424	SLEOSPFLNGKQLW-MCOUPXKOSA-N	592.908	11.469	30	50	KKEA	
N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1	642815000	QXLJOBRSTCFLMC-UHFFFAOYSA-N	566.613	5.176	30	50	KKEA	
C=CCCO[C@@H](C)C(=O)N[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)ccc2Cl)C1	1875295126	RKLASERHBPSWRR-RBBKRZOGSA-N	594.561	5.077	30	50	KKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1cc2c(cc1Cl)OCO2	2190014	WBOZUYUKZSZPMJ-XIFFEERXSA-N	568.069	8.119	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1	2758292	BCFLCXUKGGLHNK-KDYSTLNUSA-N	507.652	5.362	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Br)cc1	2926185	XTUMXOQPPWQDGX-HOYKHHGWSA-N	530.846	5.654	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(C)o2)cc1	9598338	OXEVCTJTKMBJSG-WENCNXQZSA-N	528.605	5.614	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(C)cc1)C(=O)C[C@@H]2c1ccc(F)cc1	14944864	AQGPFKXVTQFWOQ-LOYIFYEOSA-N	503.595	5.906	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	27550925	SFSASJUSQJUBDK-FQRUVTKNSA-N	515.704	6.482	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC	79417959	PWWSSIYVTQUJQQ-UHFFFAOYSA-N	683.181	14.109	30	50	KKEA	in-vitro
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97974302	ZKGZROFWRPJVEB-XZYUMQGLSA-N	754.825	7.094	30	50	KKEA	
CC(C)CC(NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100012137	PTMIGKZUTGSHED-VWLOTQADSA-N	546.664	5.216	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccccc2)cc1	100675285	JKRRAKCOZFODSC-DEOSSOPVSA-N	548.661	6.226	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(OCC)cc2)cc1	100675298	CCDDFJHGEINEFS-AREMUKBSSA-N	592.714	6.625	30	50	KKEA	
O=[N+]([O-])c1ccc(/C=N/c2cccc(C3(c4cccc(/N=C/c5ccc([N+](=O)[O-])cc5)c4)c4ccccc4-c4ccccc43)c2)cc1	107402685	VSZLRKAZVLROHW-QHTJZBTGSA-N	614.661	9.367	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N/c3cccc4ccccc34)c2)C1=O	150553155	UDPQAORAMQWESB-IZXVLWJWSA-N	894.816	14.426	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1	150662525	CHVVQGHEFPJINB-WYMJOSIYSA-N	635.639	5.636	30	50	KKEA	
CCCC[C@@H](CC)CC1(C[C@H](CC)CCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21	170159894	LGBZRFAFRYBGTM-VSGBNLITSA-N	558.421	7.430	30	50	KKEA	
OC1(CC#CC[N@@+]2(Cc3ccccc3Cl)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	245246170	JQYUFEUVWGYAJH-CXNHSUMOSA-N	505.081	7.154	30	50	KKEA	
Cc1ccc(NC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@H]5[C@]4(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)C2)cc1	252346854	IOQDUGCPGORFQZ-HSONJZFESA-N	573.862	8.665	30	50	KKEA	
COc1ccc([C@@H](CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)N(C)C)cc1OC	1857800033	XAZNSUKPPGAEGH-RUZDIDTESA-N	533.028	6.178	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2108423	JWEZIWWBHCXQCX-SANMLTNESA-N	543.582	6.460	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	2108683	NAAMGPQBKPTQHD-QHCPKHFHSA-N	529.992	5.557	30	50	KKEA	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl	2585014	GHQURXJJDXXYOE-LGJNPRDNSA-N	527.813	5.577	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	4636706	BUOBHSWCFBNMNK-NRFANRHFSA-N	505.334	6.075	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(F)cc1)[C@H]2c1ccc(Cl)cc1Cl	12384442	AHYYSFKYDDKDKW-SANMLTNESA-N	509.408	7.589	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	29747951	BHCXWBVXWFKDBI-SLGOVJDISA-N	538.644	6.021	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC	40165310	UNRULDRRONAKLU-TURZORIXSA-N	617.893	9.680	30	50	KKEA	endogenous,in-man
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccsc2)cc1	59736123	OXODWFAYXKHAFD-PIIWDFAUSA-N	530.646	5.774	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1	59844541	IMODBXUNSJNCNZ-GKVSMKOHSA-N	556.453	5.485	30	50	KKEA	
Cc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1	68572890	SUCAQXRRLKWYOO-UHFFFAOYSA-N	518.258	5.668	30	50	KKEA	
OCC(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681852	ZVOWIXGGKDLFPF-GSVOUGTGSA-N	500.095	5.623	30	50	KKEA	in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(Cl)cc2)cc1C	98050341	DHSSBTFWRICZOS-NRFANRHFSA-N	539.009	5.548	30	50	KKEA	
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1	137931036	RVQGPYWMGTXOPQ-RBZQAINGSA-N	504.011	5.512	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNc1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCCCCCCCCCCCC	150353756	ODWMPKRLTCWGFP-DIPNUNPCSA-N	855.064	12.094	30	50	KKEA	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Br)c1OCc1ccccc1Cl	245226903	ROMCGFKMJYZVMT-BJFYZAGBSA-N	541.829	5.077	30	50	KKEA	
O=C1OCCN1c1ccc(-c2cs/c(=N\CCc3ccc(Cl)cc3Cl)n2/N=C/c2cc(F)ccc2Oc2cccc(Cl)c2)cc1	1875320183	KDAZZYIIGBUDSN-DPWBUFRCSA-N	682.004	9.090	30	50	KKEA	
COC(=O)C(=O)C1=C(c2cnn(C)c2)N(C2CC2)C(=O)N[C@@H]1c1ccc(Br)cc1Oc1cc(Cl)cc(Cl)c1	2325838089	FHHIWLNWDSUKKR-JOCHJYFZSA-N	620.287	5.664	30	50	KKEA	
N#Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1C#N	4577177	SITDRIYEPDWSPJ-UHFFFAOYSA-N	602.653	9.121	30	50	KKEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	12382032	XIDBDSVIDGBNLS-NRFANRHFSA-N	524.518	5.439	30	50	KKEA	
N#Cc1c2c(c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCC2	20057833	VHYDLMBFYLSAKH-SSEXGKCCSA-N	518.064	6.413	30	50	KKEA	
Cc1cccc(Nc2nc(N/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)nc(N3CCC(C)CC3)n2)c1C	102693536	VJXPORWXPYJYNS-LGJNPRDNSA-N	555.437	5.291	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	150369427	HTGAUBMLVQRATC-DHSNEXAOSA-N	831.361	16.761	30	50	KKEA	endogenous,in-man
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457719	MKHIVYJSBDUFCO-QMNXYOJKSA-N	692.259	8.011	30	50	KKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2	169686284	RLWFXSKFFBTRMC-LAVPKYONSA-N	558.494	5.603	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	226074090	CHVZIVSVLWSTOX-HKBQPEDESA-N	500.646	7.260	30	50	KKEA	
COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	239433306	XMPWDVACIJMLCT-HNRCIZKASA-N	536.624	6.628	30	50	KKEA	
CCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)CCCCC)C[C@@]21C	253507006	ZSKDUHROILWCQC-YRAFLNDZSA-N	588.757	6.158	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533085	AFMDVWTXOYCNIM-PFSDSCSYSA-N	529.725	6.367	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017402	WBOZIXHPUPAOIA-CLSMOOKPSA-N	810.255	10.284	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)OCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525092	VLMAOZSPUIFNLW-NIDPCWKRSA-N	530.903	11.135	30	50	KKEA	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CN(C(=O)[C@@]3(CC=C)CCN(C(=O)OC(C)(C)C)C3)CC[C@@H]2c2ccc(F)c(F)c2)c1	1875294317	DTCVNFGDDAJMCT-MIPHZUALSA-N	783.338	7.317	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063254	LMZUYQHFVGZZOP-VCTRWQRLSA-N	533.668	7.113	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4067813	WFHOTQAGTMXRSX-GYCJOSAFSA-N	542.426	5.097	30	50	KKEA	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(F)cc1)[C@@H]2c1ccc(Cl)cc1Cl	12384443	AHYYSFKYDDKDKW-AREMUKBSSA-N	509.408	7.589	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O	19881041	ZJNRULCCWZBPKR-DFHRPNOPSA-N	503.595	5.181	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC	85581925	IHCVKHJRABJBRO-WSQRTPJYSA-N	713.978	10.605	30	50	KKEA	endogenous,in-man
O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	100293501	VNNUFIPWIHOZBX-WMZHIEFXSA-N	586.343	8.205	30	50	KKEA	
CCOC(=O)c1ccc(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)cc1	100658710	BWTNMGSHSWIPRF-UHFFFAOYSA-N	559.231	5.335	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(SC)cc1	100674045	VVHFZLSNRTVJLO-QGUKFAFCSA-N	535.662	5.131	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	169619720	NUWXYZYFUCDFPK-PJIBRIFLSA-N	552.067	6.367	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC	213360207	VVWSPAJAOQQHHY-UHFFFAOYSA-N	695.123	13.308	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1COc1cccc(C)c1C	226376183	HKRBWQFLFNXGLI-JVAKDFLDSA-N	536.716	7.928	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	248262976	XIZUREWRCCOBEC-TXQUNOLYSA-N	602.441	5.690	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253504291	BCBXQCAEFQEDQZ-SCWDCIOVSA-N	584.838	7.984	30	50	KKEA	
CC(=O)O/N=C1\C[C@H]2[C@H](CC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@]2(C)CC[C@H](OC(C)=O)C[C@H]12	257350506	XZLPTBXLHLBGFG-WCRXORJLSA-N	501.752	7.568	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC	261497966	QTNYDZPWHCXVJM-ZJRUSSCASA-N	899.395	17.309	30	50	KKEA	endogenous,in-man
CC(C)(C)OC(=O)N1CCC(NC(=NCc2cc(Br)cc(Cl)c2F)N2CC[C@@H](Oc3ccccc3)C2)CC1	2325836468	NPDOLKMKGKQCFW-HSZRJFAPSA-N	609.968	6.240	30	50	KKEA	
COc1cc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)c([N+](=O)[O-])cc1OC	1049201	ABVRWVZQCYOPNN-SFHVURJKSA-N	500.338	6.135	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2coc3ccc(C)cc3c2=O)cc1	1129793	PETUSRGDYYUVQO-DFXYEROKSA-N	551.595	5.808	30	50	KKEA	
CCCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12	2317850	JNWBEVPJUNPNRB-UHFFFAOYSA-N	505.250	7.554	30	50	KKEA	
Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2-c2ccccc2)n1	2394936	BFIQBKZCXLVBNE-UHFFFAOYSA-N	521.697	5.247	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2C)cc1OC	9598263	DOEGIDHWYOMUEL-FWUCURJTSA-N	522.645	6.321	30	50	KKEA	
CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O	44361207	KXTNVBQRLRYVCO-LPSZMIQCSA-N	602.812	8.589	30	50	KKEA	endogenous,in-man
FC(F)(F)C(c1nc(N2CCOCC2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F	68572847	GYLZFEIRCPTBRZ-UHFFFAOYSA-N	602.220	5.558	30	50	KKEA	
O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95697014	GDQLSTSWOFAQNO-UHFFFAOYSA-N	562.075	5.511	30	50	KKEA	in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	100690515	YTKPKXCUPUVGMV-QYBDOPJKSA-N	570.505	5.836	30	50	KKEA	
CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC	100953671	STDWLDGUEAHQCH-UHFFFAOYSA-N	631.065	8.801	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1C	101130099	MPWQOOHCQCPLND-FUFPDLRRSA-N	537.710	7.375	30	50	KKEA	
O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cccc(N6C(=O)[C@H]7[C@H]8C=C[C@@H](C8)[C@H]7C6=O)c5)c(F)c4F)c(F)c3F)c1)[C@H]1C=C[C@H]2C1	150347641	VGWCBSMAYYBEGP-FIWMQIOPSA-N	804.646	8.674	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1Cl	150392368	JFSQNBWWBQCNKS-SSEXGKCCSA-N	651.001	7.636	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1	150473195	ZOGWNZFMTIWZLA-AFJIDDCJSA-N	644.559	5.815	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccc2c(c1)OCCCO2)N(C)CC4	263585147	FOZNJNRKKQVHQZ-UHFFFAOYSA-N	555.627	5.900	30	50	KKEA	biogenic
CCOc1ccc(/C=C\C(=O)c2c(-c3ccccc3)nc3n(CCN4CCOCC4)c4ccccc4n23)cc1	334163573	XNDONDXAMIEGLS-VKAVYKQESA-N	520.633	5.583	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC	1123832	LQFNVGRJLJSFHW-CHJDUVSTSA-N	553.615	5.921	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cc(OC)ccc2OC)cc1	59735768	CBIWVYWGIYHNIC-XFSFLGPDSA-N	584.669	5.730	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	85585547	XHPZRQBHFOVLEJ-UNUIOPIBSA-N	772.102	12.212	30	50	KKEA	endogenous,in-man
CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100550255	YMUOTQDQFMUMNW-ZOYWYXQUSA-N	553.655	6.078	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1	150435518	DAGLJGLTWUUADW-QCRSBAEDSA-N	726.276	8.411	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCC[C@H](C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	150551670	JENDGLMWMJVGPR-ZESVVUHVSA-O	713.118	10.970	30	50	KKEA	
O=C(O)C[C@@H](c1cccc(OCc2ccccn2)c1)c1c(O)ccc2c1O/C(=C\c1cc(F)c(F)c(F)c1)C2=O	253415185	ZXRGSNGFAOIGPQ-WHSZKSQWSA-N	547.485	6.006	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCc5c(C(=O)O)[nH]c6ccc(OC)cc56)CC[C@]4(C)[C@@H]3CC[C@@]21C	253505326	JRUNXVYFOIYFBW-ZEAXKMNCSA-N	601.744	5.233	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	1772491557	BTKOBXLKOUNJAZ-MOBQTZKISA-N	602.900	9.270	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(OC)c2)cc1	2757535	JUTBFTHKWKRNGY-WBBHLRKXSA-N	539.628	5.688	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2927165	YZGUKALYVHZALZ-UZTOHYMASA-N	510.461	7.231	30	50	KKEA	
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C	3916214	JWNPDZNEKVCWMY-VQHVLOKHSA-N	557.054	5.932	30	50	KKEA	fda
CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O	8448981	AXEHNDVMCFTXMV-UHFFFAOYSA-N	505.699	8.352	30	50	KKEA	
COc1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)c(OC)c1	25558076	CMPOBVPVQRQYEO-MKMNVTDBSA-N	503.370	5.130	30	50	KKEA	
C/N=C1\S/C(=C\c2cc(Cl)c(OCc3cccc(I)c3)c(OC)c2)C(=O)N1C	33354734	UEJZKMITUKTHCL-PLISCHTNSA-N	528.799	5.064	30	50	KKEA	
Cc1ccc(N(S(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)S(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)cc1Cl	33354849	SOKFZCJLSWRIKK-UHFFFAOYSA-N	598.921	5.306	30	50	KKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	96941859	LVDGGZAZAYHXEY-UHFFFAOYSA-N	664.099	7.622	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1	97966869	NCKYEHVTQUULJY-UMSFTDKQSA-N	590.720	7.286	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(SC)cc1	100674054	VVHFZLSNRTVJLO-OUIFVKKZSA-N	535.662	5.131	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	100726774	NZDWLQLWHPQVIU-XMMPIXPASA-N	567.067	8.275	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2cccc(C)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254452478	QTVVOIBACOUVOE-PLLIISNKSA-N	840.967	7.177	30	50	KKEA	biogenic
FC(F)(F)c1cc(-c2cnc3c(ccc4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cnc43)c2)cc(C(F)(F)F)c1	575444919	MIMQNTAXGBCGRO-UHFFFAOYSA-N	604.394	10.192	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2cc(=O)n(-c3ccccc3)[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442668	DXRRAISRNBPASP-ULOHCXCXSA-N	748.185	5.087	30	50	KKEA	
C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C/C1=N/N=C1/C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(C)CC[C@H]3[C@@]2(C)C[C@@H]1C	1857525065	BQDZMZRUXNFTQT-CSNHGNPJSA-N	604.964	9.083	30	50	KKEA	
C=CC[C@@H](C)C(=O)N[C@](C)(CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)ccc1Cl)C1CC1	1875294715	UQGFDLKOYTWUNL-WHLCRQNOSA-N	612.114	5.967	30	50	KKEA	
Cc1cc(C)cc(Oc2ccc(CNC(=NCCc3ccc(F)cc3)NC[C@@H]3[C@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2C)c1	2325836722	TVJGMNMVLRGIKE-QVWWMRLHSA-N	632.821	7.582	30	50	KKEA	
CCOc1cc(C#N)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)c(Cl)cc2Cl)cc1OCC	1421119	IJPLUYBTBKCIQG-UHFFFAOYSA-N	540.469	5.335	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cc(C)ccc2C)cc1	1461010	RANKIPPDYTVKSB-JIYROHSKSA-N	552.671	6.330	30	50	KKEA	
C=CCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccccc1OCC	2745595	FWSPOLMEHJYCCL-XMMPIXPASA-N	522.399	5.324	30	50	KKEA	
C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl	2867033	CCMAQLYUNSUPAY-UHFFFAOYSA-N	544.386	5.702	30	50	KKEA	
CCOc1ccc(C(=O)/C=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@H]2c2ccccc2)cc1	2919829	LNPTUCNDPZXBBA-KYUGXVBWSA-N	518.609	7.477	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	59706402	OSSKRQSOTDTIOW-IPZQJPLYSA-N	564.726	6.689	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC	59993772	OGQYPPBGSLZBEG-UHFFFAOYSA-N	551.065	13.586	30	50	KKEA	in-vivo
CCCCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	100893122	MAGLIJWWLVJCGP-FLWNBWAVSA-N	591.843	6.884	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)cc3N2)cc1OC	101958249	PWNONGKAAGCGHV-YOKWENHESA-N	545.587	5.871	30	50	KKEA	
CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(cc3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(cc4ccc1[nH]4)C=C3)C=C2	150339519	RUAWZJBJEUWKAN-UHFFFAOYSA-N	975.416	18.947	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445794	JETAQCNSEVDWLS-QBCYBHDASA-N	662.233	7.858	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150457449	VNVYFURFWXKENR-ANBMCXBTSA-N	677.848	8.358	30	50	KKEA	
CCOC(=O)c1c(CN(CC)CC)n(-c2ccc(Br)cc2)c2ccc(Oc3nccc(Nc4ccc(OC)cc4)c3C#N)cc12	150471922	MPVZLZFXSCBRHM-UHFFFAOYSA-N	668.592	8.223	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)cc3N2)cc1OC	169683198	PWNONGKAAGCGHV-LEXZLQQCSA-N	545.587	5.871	30	50	KKEA	
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC	169743348	UKLDJPRMSDWDSL-UHFFFAOYSA-L	631.571	10.957	30	50	KKEA	
C[C@@H]1CN(C)[C@H](C)C[C@]1(CCNC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccccc1	253533253	DUWJWUDMHJCAJI-RVSWQHNDSA-N	589.865	6.487	30	50	KKEA	biogenic
CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@](=O)(O)OCCN)NC(=O)CCCCCCCCCCC	1501016501	ZIEWVPJUBVRCAL-DQBIDPIGSA-N	590.827	7.713	30	50	KKEA	
C=CCOC[C@@]1(C(=O)N[C@@H]2CN(C(=O)CC(C)(C)CC=C)C[C@H]2c2ccccc2F)CCN(C(=O)OC(C)(C)C)C1	1875293805	CZEIMARQAPVEIS-IRUJERLZSA-N	571.734	5.059	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	2152776	QIACYQXKJWAVDE-WTYVLRPYSA-N	532.562	6.714	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1	2757737	FZZJGPHRKRWPML-FNZWTVRRSA-N	512.071	6.007	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	85603008	JFISYPWOVQNHLS-ZAIKDYLYSA-N	859.415	17.541	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100669458	ZTCJSNNBQMAOMF-HRFSGMKKSA-N	581.432	7.468	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1	150355345	CQKHNAVWXHTRFP-KIBLKLHPSA-N	707.194	8.017	30	50	KKEA	
COc1cc(Cc2ccc(N/C=C/C(=O)c3ccc(Br)cc3)c(OC)c2)ccc1N/C=C/C(=O)c1ccc(Br)cc1	150419946	YGOGHRWBWZLWLW-YTEMWHBBSA-N	676.405	8.437	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCC2[C@@H]3C=C[C@@H]4C(CCOS(=O)(=O)c5ccc(C)cc5)[C@H]5C=C[C@@H]2[C@H]5[C@@H]34)cc1	248019346	LVQGKIBIYWIVRS-PQBXNJQKSA-N	554.730	5.291	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c(C(=O)O)[nH]c6ccc(OC)cc56)CC[C@]4(C)[C@H]3CC[C@@]21C	253505322	JRUNXVYFOIYFBW-YXHPQNSMSA-N	601.744	5.233	30	50	KKEA	biogenic
COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253533873	VLWUGOWENZPUIF-FWVORYFOSA-N	714.987	8.010	30	50	KKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(OC)c(OC)cc3OC)C5=O)c(O)nc2c1	253623715	ITUZLFVORDADMQ-PBWVZGNXSA-N	555.539	5.032	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(O)nc(O)c32)cc1	822845074	DQSHIXGVPHRSTJ-PUCSCJDFSA-N	664.155	6.732	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595841	FGCBNZKJFHEUPN-AOGGYDCUSA-N	691.133	5.050	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671831	VCHQZBPFXNPFJM-TUROXNMHSA-N	947.475	6.234	30	50	KKEA	biogenic
C=CCOC[C@]1(C(=O)N[C@@H]2CN(C(=O)CC(C)(C)CC=C)C[C@H]2c2ccccc2F)CCN(C(=O)OC(C)(C)C)C1	1875293806	CZEIMARQAPVEIS-OSJZMRHLSA-N	571.734	5.059	30	50	KKEA	
CC1(C(=O)/C(C#N)=c2\s/c(=C\c3ccccc3Oc3ccc(Br)cc3F)c(=O)n2-c2ccc(F)c(Cl)c2)CC1	1875320082	FUEFGJSMTORHJU-PPCRGOGZSA-N	627.894	6.258	30	50	KKEA	
O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	2280432	MAMCCBMOJCAAPF-UHFFFAOYSA-N	546.254	5.339	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037415	CSRXMRIKQNNVHE-ZQMYSKGWSA-N	511.615	5.381	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)CCCCCCC/C=C/CCCCCCCC	100166265	VADWJCAQSYMXGH-XPWSMXQVSA-N	502.912	12.631	30	50	KKEA	in-vitro
O=P(Oc1ccccc1)(Oc1ccccc1)O[C@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	100293514	VNNUFIPWIHOZBX-XXBNENTESA-N	586.343	8.205	30	50	KKEA	
CCN1C(=O)/C(=C\C=C2\N(CC)c3ccc(-c4ccccc4)cc3C2(C)C)S/C1=N\c1ccc(/C=C/c2ccccc2)cc1	103458707	RBWIUCXDNYKPFJ-HPXQPQCWSA-N	595.812	9.692	30	50	KKEA	
C=CCn1c(SCC(=O)NCCCCCCNC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2CC=C)nc2scc(-c3ccccc3)c2c1=O	150447003	KRSHDPBGYBCIRC-UHFFFAOYSA-N	797.066	7.613	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150463187	IJVXLJJBEOTLQE-VXJPNWOUSA-N	645.778	7.344	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1	150486612	IIGAALXFVCEBDG-MIOXIQPJSA-N	643.787	7.105	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150510342	GKVCKYCEEJOVDO-GJBXTBEHSA-N	676.604	7.021	30	50	KKEA	
COc1ccc(/N=C2\S/C(=C\c3c(C)n(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1	225385680	QIKBALAVCGGLNF-QKSAGWNYSA-N	514.607	5.102	30	50	KKEA	
CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253505790	LSZOKMBLNYAFQW-QVJUVWLASA-N	631.807	5.377	30	50	KKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@@H]4C(=O)C[C@@]3(C)C2=O)cc1	257349056	LEIIVFATEXFRNO-LTSKZEBJSA-N	576.755	6.562	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671832	VCHQZBPFXNPFJM-UNKIAVKTSA-N	947.475	6.234	30	50	KKEA	biogenic
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C	1857525156	ZMWGTNHAGAIBGN-JNUIYKIFSA-N	520.798	10.209	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1	1111137	ZBHHUQMYGXTWTB-IIMAJNMQSA-N	542.607	5.852	30	50	KKEA	
Cc1cc(-c2ccc(/N=C/c3ccc(Cl)cc3Cl)c(C)c2)ccc1/N=C/c1ccc(Cl)cc1Cl	2831292	QUOWGQOJOXRBCR-KXJQYHRCSA-N	526.294	10.085	30	50	KKEA	
O=C(/C=C/c1ccc(Br)cc1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O	4552459	ORKTYYMXNNFWLQ-MDWZMJQESA-N	509.197	6.616	30	50	KKEA	
CCCCOc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8444103	KUHFNBIQGOQYCS-JADSYQMUSA-N	542.679	8.080	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC2=C(C(=O)C[C@H](c4ccc(OC)cc4)C2)C3c2ccccc2)cc1	19899437	JHRDYEZITUIHKY-DNQXCXABSA-N	505.614	6.192	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC(C)C	100554276	KOOMBKMFZBOPKG-PIKZIKFNSA-N	540.125	6.785	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100674099	URNFQEMZFRRMRL-SKTNCWGXSA-N	625.718	5.997	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150457442	VNVYFURFWXKENR-HUVRIODYSA-N	677.848	8.358	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150476809	JMJCAKNZIPLTIM-ONQGDUAMSA-N	628.131	7.035	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccc(S(=O)(=O)O)cc12	150638145	BLRYACZMFBZAKT-KKYHWDRJSA-N	662.875	7.217	30	50	KKEA	
O=C1OS(=O)(=O)c2cc3c(cc21)[C@@H]1[C@H]([C@@H]2[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	216236763	BQRVEIVYDIPWIB-FXXLFBRNSA-N	779.778	8.650	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242575006	NOCLWIPRQIWFMR-CLZSKZOASA-N	784.100	9.164	30	50	KKEA	
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	245240096	LJGMGXXCKVFFIS-MTSIOUHASA-N	540.917	11.080	30	50	KKEA	endogenous,in-man
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3c(F)cccc3Cl)C5=O)c(O)nc2c1	252494175	NNBKHXOLFJLVRV-BRUSPLQXSA-N	517.896	5.799	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@@H]4C/C(=N/N=C5/CC[C@@]6(C)[C@H](CC[C@@H]7[C@H]8CC[C@@H](O)[C@@]8(C)CC[C@H]76)C5)CC[C@]34C)[C@@H]1CC[C@@H]2O	253502523	IFKAXOWEFYVMHY-HDTVTKLTSA-N	576.910	8.591	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C	253533835	OMBMUDBCQYAALW-JQFFTALESA-N	522.686	5.297	30	50	KKEA	
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cn(C)c4ccccc34)C5=O)cc2c1	253623828	OOFQMQUPOCAYQB-ZUICHYAESA-N	518.525	5.498	30	50	KKEA	
Cc1nn(-c2ccccc2)c(/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)c1-c1cccc(Br)c1	2325809478	ABAVJNCYSDVMJX-HNSNBQBZSA-N	570.874	8.233	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461071	YUECDQJVSAGNMJ-JIYROHSKSA-N	568.670	6.117	30	50	KKEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c(O)c1	8386876	WVRUEYVUZBNLHI-VULFUBBASA-N	544.436	6.186	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Br)cc1	8416399	GPCLOEKABHCKNH-FTBPSBKWSA-N	568.464	5.172	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)C1CC1)c1ccccc1N2	8846340	UOUMMBULCORECE-WHLCRQNOSA-N	503.429	7.304	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(C)o2)cc1OC	9598341	VYPDCCTWWRRWGN-JRPXNJEYSA-N	512.606	5.914	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1	18180900	KNYOBDIQBQFVLJ-ROTAYESASA-N	526.633	6.331	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Cl)c(Cl)c2)cc1	59706469	LJLUPPHKPCITIX-RCRUUEGKSA-N	578.492	6.986	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100550803	QLBKATVESTXVBE-MNNSJKJDSA-N	548.466	6.977	30	50	KKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	101022620	LDXALNGCTWLDHS-MRXNPFEDSA-N	507.742	6.843	30	50	KKEA	
CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)nc1-c1ccccc1	103004595	MUQXBXAINNCRPV-UHFFFAOYSA-N	615.884	9.983	30	50	KKEA	
CCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118918078	PZOSZMBOXFRLSQ-ANEPNXGLSA-N	554.944	11.759	30	50	KKEA	biogenic
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C	150424935	DLLDVSBPYIPKPC-CJNZMNDESA-N	721.901	8.757	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCc1ccccc1	150435621	RXPCOCGRINZVLD-HYVCFMKYSA-N	640.714	6.166	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1Cl	12411627	PGDRTHVVQXCMLD-LJAQVGFWSA-N	503.042	7.540	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(F)cc2)cc1OC	20367615	CNAJNCWVRIMXPK-RCRUUEGKSA-N	526.608	6.152	30	50	KKEA	
O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(CCC23CC4CC(CC(C4)C2)C3)/C(=N\c2ccc(Cl)cc2)S1	33354868	ZFRPTFCGPZKBNQ-ZBPBSZFSSA-N	556.559	7.560	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	100701574	FSFLGJKHCZBOEB-OAQYLSRUSA-N	577.877	8.793	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(/C(C)=N\N=c2/sc3ccccc3n2C)cc1S(=O)(=O)O	102313215	UOUWQJYXSORSKP-XLCCRHHHSA-N	601.879	8.672	30	50	KKEA	
N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1C[C@H](c1ccc(Br)cc1)S[C@H]2c1ccc(Br)cc1	150382464	FOEHBYHVSZHDSR-RPWUZVMVSA-N	669.489	8.392	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCCC(C)C	150422217	VVFUEDKKESHPCC-NBXYUPGTSA-N	689.831	7.743	30	50	KKEA	
CCCCCCCc1ccc(-c2cn(/N=C/c3ccccc3)c(/N=N/c3nc(-c4ccc(CCCCCCC)cc4)cn3/N=C/c3ccccc3)n2)cc1	150511492	ZQJQBIHSIKYKPJ-LFHUWBNYSA-N	716.978	12.619	30	50	KKEA	
CCOC(=O)c1ccc(/N=C2\S/C(=N/N=C/c3ccc(OC)c(OC)c3)N(c3ccccc3)\C2=N\c2ccc(C(=O)OCC)cc2)cc1	160969577	CIJRUQKADVSXNF-ZFOZZROWSA-N	663.756	7.461	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1	245229068	MJIDTFLOMGOJSN-IRPXJGOYSA-N	756.318	9.249	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	253499483	IHAKLGIJTRDLFE-MYLBEOGESA-N	510.847	10.198	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253503393	LTSNJOBYKAGBLS-LWZBWOGYSA-N	632.882	9.131	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254812747	WDQNDXPFEWOQRR-JCVICAGSSA-N	805.918	5.410	30	50	KKEA	biogenic
CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1c2cc(OC)c(OC)cc2CCN1OC(C)=O	257347118	UROPHYXGAVFTRG-FWOWVWKJSA-N	553.720	5.279	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	2757441	HDNIWHVYPINMOG-PIIWDFAUSA-N	506.042	6.586	30	50	KKEA	
O=C(C[n+]1ccc(CCSCc2ccc3c4c(cccc24)CC3)cc1)c1ccc2c3c(cccc13)CC2	2810250	YCIMWWRIPZFHQS-UHFFFAOYSA-N	500.687	6.837	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	4111984	NVUMFIZZQFIAQW-JHOBJCJYSA-N	544.047	6.549	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	8425045	GLRWJYMPXPOFQD-PSXMRANNSA-N	571.721	8.517	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Br)cc1	8817464	FYPDESGCYYHYTM-AREMUKBSSA-N	501.424	6.906	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1	9071741	SXGZJCAGMVXKRU-GDLZYMKVSA-N	526.677	6.011	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1	35973758	MHANWIIDIMKKSF-OOFIYHFUSA-N	503.595	5.324	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(CC)cc3)c3cccc(C)c3n2)cc1	98050379	BPZAASMYCXEWTR-UHFFFAOYSA-N	507.674	8.325	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	100574785	FEOZCRONQVYOJT-XYFQYJLHSA-N	572.101	6.860	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100669454	ZTCJSNNBQMAOMF-CCLHPLFOSA-N	581.432	7.468	30	50	KKEA	
C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	135730963	NZEPSBGUXWWWSI-FWFPOGQTSA-N	616.883	8.121	30	50	KKEA	
COc1c(I)cc(I)cc1/C=N/Nc1nc2nonc2nc1Nc1ccc(Br)cc1	150663742	KPMNMWSTZRNKOI-GZIVZEMBSA-N	692.053	5.183	30	50	KKEA	
Cc1ccc([C@@H]2C[C@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)[C@H](c3ccc(C)cc3)C2(C#N)C#N)cc1	169653181	WCIXCLURGHTUOE-XREYCITQSA-N	510.637	6.995	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=C(O)C1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	217964412	DWTYUANUZXYXKT-ZEQRLZLVSA-N	720.900	8.057	30	50	KKEA	biogenic
O=C(C1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3)N2C=C1)c1ccccc1	245240462	UGAKWIOOXYVLFF-KEVKATSASA-N	542.513	5.083	30	50	KKEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC[C@H](CC(=O)O)c1ccccc1	253502079	ZXUPZKALWACUFH-PRMNLLCQSA-N	720.904	5.193	30	50	KKEA	biogenic
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O	253502173	FQJYFXFWPUOPTA-SFOJCXOBSA-N	571.843	6.689	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC	1501017345	ONDPKGSAWAOCRS-WROSPKJASA-N	744.108	7.138	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	707869	SCAWVRBZXJCQEC-RBTNQOKQSA-N	538.040	5.977	30	50	KKEA	
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2)c1C	1637405	SFBOLOAMTKPEMA-UHFFFAOYSA-N	560.657	5.028	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1	2188625	JNMJVSIKIYLBBM-HXUWFJFHSA-N	569.443	6.510	30	50	KKEA	
Oc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(O)cc4)c(F)c3F)c(F)c2F)cc1	2905284	UNMOODLIKRQYEJ-UHFFFAOYSA-N	514.324	7.462	30	50	KKEA	
Brc1ccc(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)[nH]c2-c2ccc(Br)cc2)cc1	8397127	UTTCZFJIDDWATM-UHFFFAOYSA-N	554.285	8.336	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1	9123690	SLGPIHUOXWEWRG-NRFANRHFSA-N	511.386	6.395	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccc(O)c2)cc1OC	18066529	VVLUHOHDBHLQKR-YKGWIAGDSA-N	524.617	5.718	30	50	KKEA	
C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br	59626864	SRDUUGQOAUJFQD-UHFFFAOYSA-N	543.434	5.808	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	100503682	SMUUMIRCIBXLGI-KXQOOQHDSA-N	667.069	12.528	30	50	KKEA	endogenous,in-man
COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	100559856	RWVLEFFZKFVDDP-LGGPFLRQSA-N	536.068	6.595	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OCC(C)C)c2C)SC1=S	100871158	BIFMDSJZOBCXMX-USHMODERSA-N	547.790	8.054	30	50	KKEA	
CCCCCCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	100871680	VIWUEDRHGSCCFZ-QLTSDVKISA-N	607.861	9.589	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	150435337	HKPVEOLRDSIAQY-SSEXGKCCSA-N	640.758	8.018	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC)c3OCCc3ccc(OC)cc3)CC(=O)O4)C2=O)cc1	217835080	RYQDEFPSGSLRKS-SIBAOGJBSA-N	578.617	6.391	30	50	KKEA	biogenic
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1COc1cccc(C)c1C	252430737	HKRBWQFLFNXGLI-OKKVKSSUSA-N	536.716	7.928	30	50	KKEA	
CC[C@H](C)[C@H](NC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1	1848442546	AHEGWJGFKBFTOF-XPZUHTHRSA-N	762.256	7.072	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(Cl)cc2)cc1	2030057	NOLBOUUVEQETBV-RBBQXQBVSA-N	508.061	8.739	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	4067754	BEVGCUSZNHEMSK-LYZGTLIUSA-N	508.058	6.690	30	50	KKEA	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	25782832	YXWCBRDRVXHABN-ILOZNYIISA-N	510.392	7.931	30	50	KKEA	in-man
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC	32793567	SKVKIGSFTGVBOX-MGBGTMOVSA-N	663.918	9.716	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	87515830	SZNXJAAOEKPPMN-UHFFFAOYSA-N	886.515	19.936	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	104134973	QPHPRLKYQDIVEL-UHFFFAOYSA-N	524.614	7.962	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1	150435503	DAGLJGLTWUUADW-DNPZSINUSA-N	726.276	8.411	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150479738	AWMGHMIZEHUAPM-DFXXOVSGSA-N	647.750	6.936	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	239433340	XNUIOMJMFRIAHR-FNKBUZRESA-N	529.636	6.418	30	50	KKEA	
COc1cccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)c1	254391493	FZGBMGVZTSXDFW-CBRLQNQSSA-N	816.901	5.079	30	50	KKEA	biogenic
CCCCCCCCCOc1ccc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1	390834809	BRLFNOKAFPGEDY-MLRFDNJJSA-N	516.766	8.735	30	50	KKEA	
C=CCOCC1(C(=O)N2CCC[C@]3(NC(=O)c4cc(S(=O)(=O)N(CC=C)c5ccccc5)ccc4Cl)CCC[C@H]23)CCN(C(=O)OC(C)(C)C)CC1	1776005035	YOHZMTWCBTXSJO-XPNCQOHCSA-N	755.378	6.585	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)c(C#N)c1-c1ccccc1	2108289	KFONVPUONVHKAX-UHFFFAOYSA-N	517.654	8.098	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1	2926923	ZDUJMHKFJKVDCT-CJFMBICVSA-N	510.428	5.390	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	33354678	QHALWPNBLRJJLP-CYFIQEHSSA-N	632.713	7.022	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@@](COCc1ccc(OC)cc1)(COC(C)=O)OCc1ccccc1	43763235	KQCLPBRHYJCQFJ-FIRIVFDPSA-N	520.622	5.511	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(Cl)c2)cc1C	98050342	GLHYEIXFTQQNJD-OAQYLSRUSA-N	539.009	5.548	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100557273	HIZAMXNIMXASKP-NEKDWFFYSA-N	528.446	6.554	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150457510	NRFLOGLIMJYIIX-QBCYBHDASA-N	645.778	7.488	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150479713	IPCQOUJRKRXLAC-PKHCJMHPSA-N	640.571	6.721	30	50	KKEA	
ClC(Cl)(Cl)[C@H]1O[B-]2(c3ccccc3)O[C@H](C(Cl)(Cl)Cl)P1[C@H](C(Cl)(Cl)Cl)O2	195786001	CVDWNXLDXXFNSL-DWYYOKGNSA-N	561.056	6.480	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@@H]4C/C(=N/N=C5/CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]8CC[C@H](O)[C@@]8(C)CC[C@H]76)C5)CC[C@]34C)[C@@H]1CC[C@@H]2O	253502532	IFKAXOWEFYVMHY-QBBUAHEISA-N	576.910	8.591	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	1082083	ZXNCQEVWDZYXPJ-QXNWPYRLSA-N	523.629	6.199	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(Br)c2)cc1	1467870	SGGAWTSJKHFBAW-DNOBIOAJSA-N	505.412	6.446	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	1477078	QOCCXORTOXDSBK-GDLZYMKVSA-N	542.632	5.097	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(OCc2ccc(Cl)cc2Cl)cc1	2062160	VLEURYXAIMFUMB-HKBQPEDESA-N	528.479	9.035	30	50	KKEA	
CCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)c1	2758531	RSFQBXOQNNRYRI-OAQYLSRUSA-N	523.702	8.027	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC	9059101	VECBMELOEXSNLQ-WRONEBCDSA-N	513.550	5.533	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)[C@@H]1O	97944300	GCHVTEWZZDWDIA-LQZCHXNZSA-N	723.089	10.610	30	50	KKEA	
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	100021876	GJYLSFCFHFUODO-UHFFFAOYSA-N	532.112	5.962	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(O)c1	103561373	OHHICQPUQDFJLP-QNEJGDQOSA-N	525.690	9.883	30	50	KKEA	
Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cc(I)cc(I)c1O)C1=C(CCCC1=O)O2	150388751	HLHKTZJIJCLUFG-OAQYLSRUSA-N	638.243	5.686	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O	150483876	HTTBFJBUASVCQC-SANMLTNESA-N	738.628	11.994	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)N[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O	169748435	QHCVTRLLENFCDN-KOPYNSMPSA-N	852.292	13.133	30	50	KKEA	biogenic
C=CCn1c(Sc2c(O)nc3ccc(Cl)cc3c2-c2ccccc2Cl)nnc1-c1ccncc1	253537489	FQZRONMNJTYINX-UHFFFAOYSA-N	506.418	6.905	30	50	KKEA	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	263636491	GEZHEQNLKAOMCA-LCNJZKPLSA-N	628.762	7.239	30	50	KKEA	biogenic
CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	1772820030	FELYAZAWTURXNF-BOSQHMESSA-N	867.127	6.150	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	1213255	PEFOWGYDADZLGA-PMERELPUSA-N	509.602	5.986	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC	1458998	MFXGBKBDLNCGPF-UVDDSOTQSA-N	520.585	6.511	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br	2776165	FWODIQDIUTXXKV-CCLHPLFOSA-N	536.466	6.305	30	50	KKEA	
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1	8398293	YVONPCUIKJSVLS-UHFFFAOYSA-N	535.552	6.247	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(F)cc2)cc1OC	9598329	CJPRHNWQOPZIKK-SMSORMJASA-N	526.608	6.152	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	10013475	CDBYNNPHLRBDIF-WRONEBCDSA-N	512.581	5.843	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	16294261	JQWOXANMODTRAS-YRTUYQHASA-N	520.557	5.126	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cc(OC)ccc2OC)cc1	59735756	CBIWVYWGIYHNIC-GFJKYASSSA-N	584.669	5.730	30	50	KKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	100823074	AKHVTQLCAVJHTI-MRXNPFEDSA-N	517.748	6.299	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1	150351473	DUEOPEMBTWJRMN-YSURURNPSA-N	692.032	6.765	30	50	KKEA	
N#C[C@]12CN(c3ccc(Br)cc3)C[C@](C#N)(C(=S)N3CN(c4ccc(Br)cc4)CN=C31)[C@H]2c1ccccc1Cl	150386597	GHJHPWVBHGROSQ-OYFGVDPJSA-N	680.857	6.965	30	50	KKEA	
CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1	150456467	ZYHCKQCFPXWTBE-VEZPTTSMSA-N	661.519	10.115	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	150463727	PLCQYOAYRFJKNB-VEZPTTSMSA-N	636.770	7.606	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150464008	DXVHJJDRGKOWGR-QDMOOSCLSA-N	623.481	5.731	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC[C@@H](Br)[C@@H](Br)CCCCCCCCCCC	164532068	JYNIJUKRMQKJED-LKOMEEOBSA-O	920.907	12.771	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	229933511	CDVSWBGQMNVOKN-UYDITSSVSA-N	549.689	5.175	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	1501015315	ZAHARQGLYKGAHR-QXYMBHLOSA-N	817.136	8.224	30	50	KKEA	
Cc1ccc(Nc2c(Nc3ccc(NC=C4C=Cc5ccccc5C4=O)cc3)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])cc1	2082941847	PKCFLRHPPXMPQR-UHFFFAOYSA-N	720.623	9.160	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	4067571	RSJRVPDBZHQCFT-NGOKVRLYSA-N	580.519	6.791	30	50	KKEA	
COc1ccc2nc(NC(=O)C3=C(C)NC4=C(C(=O)CC(C)(C)C4)[C@H]3c3cccc(OC)c3OC)sc2c1	8450322	SFCSVQJQXPAANP-DEOSSOPVSA-N	533.650	5.565	30	50	KKEA	
CC[C@@H](Sc1nc(O)c(C#N)c(-c2cccc(OC)c2)n1)C(=O)N1c2ccccc2Sc2ccccc21	59735669	MTGHGAVCHQLNDR-JOCHJYFZSA-N	526.643	6.430	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccccc1CNc1cc(C(F)(F)F)ccc1Cl	100969985	SPKZFODTCMSGAU-UHFFFAOYSA-N	526.127	10.831	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc([C@@H](C)CC)cc4)cc3)cc21	150370103	LMXSDGRJIJNLIY-WBCKFURZSA-N	718.126	16.721	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c2ccccc2c1O	150397822	GACNLHAZOVSTCC-KNPAHQFXSA-N	932.650	13.920	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150400404	JCHJDZDRCWEQQN-APYJYERMSA-N	648.550	6.589	30	50	KKEA	
O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253414951	ZDZGBVOUYSZUAD-SPEMGEGKSA-N	529.470	6.135	30	50	KKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@]12C	253506136	KOUIOTCBGZWINU-BKZKTFOISA-N	546.489	6.985	30	50	KKEA	
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	257360840	KQKIBPHENIYGEF-NQACLGOASA-N	741.990	5.238	30	50	KKEA	
Cc1ccc(Nc2nc(N/N=C/c3ccc(-c4ccc(F)cc4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C	334161128	UJLVGILLKJYVEQ-OKCVXOCRSA-N	538.543	6.729	30	50	KKEA	
CCOC(=O)[C@@H]1CCCN(/C(=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)c2ccc(C)cc2)C1	1857799642	QEBKSMKKECEDBQ-APCTWGCYSA-N	544.120	7.792	30	50	KKEA	
Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1	2325809501	BZXFWTYKUFDMIN-CZYCKNNWSA-N	546.674	5.358	30	50	KKEA	
COCO[C@H](C)c1cc(F)c([C@H]2NC(=O)N(Cc3ccccc3)C(c3ccc(Br)cc3)=C2C(C)=O)cc1Br	2325835357	JPQMZIVMFRMZQB-DNOBIOAJSA-N	646.351	7.299	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1	648492	HAEZTTWZUHBQGE-DEOSSOPVSA-N	514.416	5.788	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(OC)c(OC)c2)cc1	861281	HLKOVGOJHIGJSU-KMRXNPHXSA-N	505.611	5.273	30	50	KKEA	
C=CCOc1ccc(Br)c([C@@H]2Nc3ccc(I)cc3C(=O)N2c2cccc(F)c2)c1	2746660	QUOUWCZOKHJSFQ-JOCHJYFZSA-N	579.207	6.529	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccc(C)cc1[N+](=O)[O-]	8440517	ANWCJBLXEARRES-GDLZYMKVSA-N	633.499	6.255	30	50	KKEA	
O=[N+]([O-])c1c(/C=N/c2ccccc2)oc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl	25584793	ORXWYSZNVKDEQI-KVSWJAHQSA-N	506.172	8.886	30	50	KKEA	
CC1(C)[C@@H](/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	64624451	YLFSVIMMRPNPFK-WEQBUNFVSA-N	541.444	6.452	30	50	KKEA	in-vitro
N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12	68208189	OJFKUJDRGJSAQB-UHFFFAOYSA-N	554.525	6.648	30	50	KKEA	in-vitro
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97970903	FWCQZYLNNMXWRI-WJOKGBTCSA-N	554.687	5.437	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@](C)(O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1	118919034	JFBCPEYXJIIHIY-DUDHGSDHSA-N	558.760	5.238	30	50	KKEA	
COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@@](C#N)(c2ccc(Cl)cc2F)[C@@H]1c1cccc(Cl)c1F	213349582	TVTXCJFHQKSQQM-VLVHCFGSSA-N	616.492	6.939	30	50	KKEA	
CCOC(=O)C(C#N)(CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21)CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21	226074577	LQKKOPKJBVRAGI-UHFFFAOYSA-N	663.818	8.885	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OCCc5ccc6c(c5)CCO6)c3)CC(=O)O4)C1=O)cn2C	263584755	AFDYYMWSOOZPGT-BYZMMWPSSA-N	643.692	6.809	30	50	KKEA	biogenic
CCCCCCC/C=C/[C@@H](c1ccc(O)cc1)c1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c1O	1772591088	FKJLOLGRGDUOPS-UPVHLIOJSA-N	516.634	7.462	30	50	KKEA	biogenic,in-vitro
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1	1857799684	TYMYENICQMBFPL-FTTXPQLCSA-N	563.170	8.335	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(Cl)cc4Cl)c3C#N)c3ccccc3n2)cc1C	2108178	GACGTUBMGWZATM-UHFFFAOYSA-N	542.491	8.986	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1	53319173	YZZUGFSKWBIGIZ-AREMUKBSSA-N	539.459	6.021	30	50	KKEA	
COc1ccccc1NC(=O)c1c(C)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccc(OC)c(OC)c1	100314276	YISTWHARVJVVMS-UHFFFAOYSA-N	621.671	6.288	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	100679413	SCNWSOPEVJMPKU-DEOSSOPVSA-N	610.685	5.616	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163816321	NOCLWIPRQIWFMR-XXSLJMRWSA-N	784.100	9.164	30	50	KKEA	
C=C([C@@H](CO)C[C@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831778	RTZZLFCCMUSLCI-DIWBRWIQSA-N	549.457	5.861	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	220111785	XTTSQFOZUGBLIG-UHFFFAOYSA-N	703.955	6.361	30	50	KKEA	
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cc(OC)c(OC)cc3OC)C5=O)cc2c1	253623753	JTXJSJBIJCSKDA-MTYDYXEWSA-N	555.539	5.032	30	50	KKEA	
C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)c1	1875295407	XGTYXAOPETUZOP-SHQCIBLASA-N	681.683	6.249	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NCc3cccnc3Oc3cccc(F)c3)CC2)ccc1[N+](=O)[O-]	1875320687	VAYUEWDHZLISHU-UHFFFAOYSA-N	667.569	7.137	30	50	KKEA	
CC(C)NC(=O)[C@H](c1nccc2cc(Cl)ccc12)N(C(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1ccccc1SCCC#N	2325850747	GUVRXRAJEKBGJU-FXIAJICWSA-N	652.220	7.333	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	667024	HARPXAFXNFTIHE-UZTOHYMASA-N	554.481	6.027	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1	2759565	ZGWSXKLENUSSGZ-AREMUKBSSA-N	536.459	6.436	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1	8846359	DBOABUYSCPZZAG-JIYROHSKSA-N	512.625	7.315	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	85557845	PSVRFUPOQYJOOZ-QNPWAGBNSA-O	811.159	12.688	30	50	KKEA	endogenous,in-man
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(OC)cc2)cc1	100675303	FKESLAUHPHKFAJ-RUZDIDTESA-N	578.687	6.235	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1	100728567	YBOWOAGFJWCTLG-UHFFFAOYSA-N	539.632	5.631	30	50	KKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	100823081	QXZIJCPPUDOSTC-MRXNPFEDSA-N	564.748	6.141	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)[C@@H]1c1ccccc1	101055247	NSSMEGKABSENDU-CSHPTOAJSA-N	574.272	7.769	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150606886	WBOZIXHPUPAOIA-HSIQJTMHSA-N	810.255	10.284	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1	263585970	OKUKMAWKKAOEBX-LLLIGWKVSA-N	576.601	6.145	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCCCCCCCCCC	504770391	IKYFVWXVCARWQS-HMVVSKLPSA-N	851.157	9.898	30	50	KKEA	
N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21	1082184783	PRWATGACIORDEL-UHFFFAOYSA-N	788.914	13.818	30	50	KKEA	
N#Cc1c(NC(=O)c2ccccc2Cl)n(CCc2ccccc2C(F)(F)F)c2nc3ccccc3nc12	1776005247	FBARXWANJNMRMX-UHFFFAOYSA-N	519.914	6.623	30	50	KKEA	
C[C@@H]1CN(c2ccc(CNC(=NCc3ccc(Br)cc3)N[C@@H]3C[C@@]3(C)c3ccc(F)c(F)c3)cc2)S(=O)(=O)C1	2325831580	KGNSEWKSSXEPGW-STUCDEKJSA-N	617.560	5.479	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@@H](C)NC(=O)c1cccs1	1123277	CEVUFJUDHZNKDT-GFCCVEGCSA-N	529.997	5.420	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC	1461035	DFMSLPVAIIUQKG-UKPGIYTDSA-N	554.643	5.721	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2063161	VZHCJJZCHCABDJ-SIBVEZHUSA-N	510.461	7.231	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br	2775555	FXZNIJIPEAPBSX-UQBPGWFLSA-N	510.428	5.390	30	50	KKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)cc1	8443911	WWGKPILAYPDWOI-GDLZYMKVSA-N	501.026	6.734	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20101813	ZXISZMMEERQURO-NDEPHWFRSA-N	538.685	5.357	30	50	KKEA	
CC[C@@H]1CCc2c(sc(/N=C/c3ccc(OC)c(OCc4ccc(F)cc4)c3)c2C(=O)NC2CC2)C1	20562851	NUUJDMHJWCGCJJ-UAMLYTHZSA-N	506.643	6.633	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	59706353	ULPLNEXWCWLBSI-ACSYHNTCSA-N	566.094	6.690	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	100650402	VQBYMPCRZKJEDF-HSZRJFAPSA-N	556.457	5.113	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150453773	PFKKDRXKPJAABF-ANCNPBKRSA-N	637.508	6.121	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	150459439	MGBFBEXJEZOLBN-CFQDGGCTSA-N	672.759	8.100	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	245247806	XSZSFZKPYAXJIB-OWWCKCFISA-N	557.444	5.781	30	50	KKEA	
O=c1c2c(nc(NN=Cc3ccc(Br)cc3)n1-c1ccccc1)-c1ccccc1CC21CCCC1	252679528	NRSUSMDXPOVOOD-UHFFFAOYSA-N	525.450	6.476	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3N=Nc3ccc(O)cc3Cl)c2)C1=O	254764550	MBZDNWOFYBFREC-DJRZPZLQSA-N	893.184	14.115	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2coc3ccccc3c2=O)cc1	1152098	GZGHGWNTPDSGEM-AFJIDDCJSA-N	553.636	5.968	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2Br)cc1	2757401	KXTTZSSOKLPDHU-JHOBJCJYSA-N	572.499	6.605	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	4068293	ZUBNLMZFJLOBGU-DCFHFQCYSA-N	542.097	6.102	30	50	KKEA	biogenic,in-vitro
COc1ccc(C2=C(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccccc3)c3ccccc3O2)cc1OC	8399987	YYZQSBFOAUZEAX-DOVJWMDHSA-N	552.543	6.554	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16730000	WSQLRMAFJFJYNY-NDEPHWFRSA-N	517.622	6.806	30	50	KKEA	
CN1CCN(c2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)CC1	29747836	FQUKFMFDNFEEMA-UUWRZZSWSA-N	594.760	5.561	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	100574764	OEKHYMITKWDPSF-UZTOHYMASA-N	566.492	6.401	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	100681178	ONQGCYXYUYTZLE-IRPSRAIASA-N	551.680	6.200	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	100726872	YYVFJONRZYFKRD-QHCPKHFHSA-N	582.038	8.175	30	50	KKEA	
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	102187923	FCTBVSCBBWKZML-WJOKGBTCSA-O	636.872	8.513	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	150348531	OCWUCHKZAHTZAB-UHFFFAOYSA-N	843.636	23.652	30	50	KKEA	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@H]1c1ccc(F)cc1	150404460	GTTUEWUXBJEJFL-MHZLTWQESA-N	650.782	8.338	30	50	KKEA	
C=C[C@H](OCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C)C2(C)C	216536157	SUIMSSYQZHKLAO-TYZLEMMNSA-N	847.175	9.016	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	217639854	DXSPEPKHQCMJID-HEMYWOPUSA-N	521.569	5.723	30	50	KKEA	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253502625	NPJVQQMSVNRXBF-KSKSAJISSA-N	561.723	5.065	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	261524608	VOZHMDQUIRUFQW-AMYGZJGYSA-N	890.250	5.992	30	50	KKEA	
CCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	1857525153	ZCBZQADTEIZSAG-ONHJTUFRSA-N	542.889	11.198	30	50	KKEA	
Cc1ccc([C@H]2C3=C(C[C@H](c4cccc(Cl)c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651844	PMVSCENVRKXHOM-JRPXNJEYSA-N	515.009	6.414	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2185668	LWQKHZXICMJDJJ-QLXKLKPCSA-N	509.986	5.392	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1	9301917	BWKNQUILICCDQP-LJAQVGFWSA-N	526.677	6.011	30	50	KKEA	
CCCCCCCCCCN1CCOCCOCCN(CCCCCCCCCC)CCOCCOCC1	17654958	WUHOJKXEIIYUSL-UHFFFAOYSA-N	542.890	6.952	30	50	KKEA	
O=C(NN1/C(=N\c2ccc(Br)cc2)SC[C@@]1(O)c1ccccc1)c1cccc(Cl)c1	25579897	NQEMHMXQJARXQU-FNBPXTNNSA-N	502.821	5.329	30	50	KKEA	
FC(F)(F)c1cc(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN2)cc(C(F)(F)F)c1	100388025	TVDWOGHBWBZKTA-INIZCTEOSA-N	509.334	7.646	30	50	KKEA	
CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1OCC#N	101127256	XIZKLQJYCFMXRT-RUZDIDTESA-N	548.462	5.563	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2coc3ccc(C)cc3c2=O)cc1OC	101156808	BQVYVLQDZBLVLO-FLASPHMUSA-N	590.676	6.427	30	50	KKEA	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(OC)c(OCc4ccccc4C#N)cc3Br)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	150364229	DBTRHCZLBQNKOC-YGTTZARJSA-N	786.704	7.319	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150418228	OLFGLYICHWZGNE-ONQGDUAMSA-N	666.177	6.679	30	50	KKEA	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2	229944717	RLWFXSKFFBTRMC-BXZDMCNWSA-N	558.494	5.603	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	253609157	CKSSCTIRJIGIPC-HNFQLXPLSA-N	870.051	6.644	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C1=O)cn2C	263585386	IASANKRFJNVKSM-KVURCKEDSA-N	505.526	5.672	30	50	KKEA	biogenic
CCCCCCCC(=O)N=c1ccc2nc3ccc(NC(=O)CCCCCCC)cc3n(-c3ccccc3)c-2c1	526055870	QAWRVYICECCSOX-UHFFFAOYSA-N	538.736	8.217	30	50	KKEA	
C=CCN(CCC(=O)N1C[C@H](NC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)C[C@@H]1c1ccc(Br)cc1)C(=O)OC(C)(C)C	1776004312	JBTJHCIBGULGPD-IXCJQBJRSA-N	689.673	5.141	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	647240	JTISBAXSJKDXLT-WRGVRERRSA-N	527.577	5.923	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	10013536	XJYVXSLJLMUDSF-ACSYHNTCSA-N	512.581	5.843	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccs2)cc1OC	18209222	IELDSQJFOKRGPB-AFJIDDCJSA-N	514.647	6.074	30	50	KKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	59626433	CXMQPDCTRXYJQU-VSPOGIRPSA-N	532.593	5.077	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	97950749	OMCIUWUAQDSRRE-QHCPKHFHSA-N	507.930	7.399	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100557274	HIZAMXNIMXASKP-LXFBAYGMSA-N	528.446	6.554	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559905	BBFZLKMXJVFFLI-WHLCRQNOSA-N	570.513	7.335	30	50	KKEA	
O=P1(O)Oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc23)O1	150347594	DQORDVSQWPKAQJ-UHFFFAOYSA-N	772.478	12.941	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	150386942	CSYWTOSHKUIHLT-PLQHGIRQSA-N	858.148	12.021	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1NC(=O)c1cc(Sc2nnnn2-c2ccccc2)c2ccccc2c1O	150392533	IEFFVILQTIBANA-UHFFFAOYSA-N	751.994	11.263	30	50	KKEA	
CCCCCCCC[Si]1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21	169993317	FPSGCUROGVMFJQ-UHFFFAOYSA-N	564.522	9.476	30	50	KKEA	
CC1(C)OB(c2ccc3c(c2)Oc2c(cc4c5c2CCCN5CCC4)[C@@]32OC(=O)c3ccccc32)OC1(C)C	197920051	KNTNXZHHCPNNGB-YTTGMZPUSA-N	521.422	5.253	30	50	KKEA	in-vitro
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC(F)(F)F)cc2)=C(O)C1=O)c1ccc(OC(F)(F)F)cc1	218508974	UYJJXHXBLZICNC-HDICACEKSA-N	632.462	5.253	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12	229863149	RARPEMFVVRDJSW-CJBRVDNOSA-N	605.901	8.609	30	50	KKEA	
CCc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(CC)cc4)C[C@@]3(C#N)[C@H]2c2ccccc2OC)cc1	245254884	DDHGPGZPWXHYCX-RDKKHIPBSA-N	574.754	5.920	30	50	KKEA	
CCCCCCCCCCCCNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H](c2ccc(OC)c(OC)c2)[C@H]1CO	257357686	PKBAHLATVMBYGR-FAVMAGOISA-N	569.783	6.671	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	728229	FASBZLRDICDYMV-ONOMSOESSA-N	501.623	5.941	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	1204596	FFFCOIFKBQTWQU-RNWIMVQKSA-N	524.573	5.708	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)n2)cc1	4044979	XTULUSHXFFSRJY-KVAAJVFYSA-N	579.064	6.931	30	50	KKEA	
Cc1cccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2C#N)c1	16805580	FRVNVLBELSAALC-UHFFFAOYSA-N	506.347	6.441	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	29747949	BHCXWBVXWFKDBI-FWUCURJTSA-N	538.644	6.021	30	50	KKEA	
CCCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	53305924	ZBTVEZAYTNGJOI-WRONEBCDSA-N	550.577	6.947	30	50	KKEA	
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681763	RRPJMPARBFYNMD-UHFFFAOYSA-N	514.122	6.014	30	50	KKEA	in-vitro
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	98050397	GHQKALYPFGWGPK-IQGLISFBSA-N	536.669	7.057	30	50	KKEA	
CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC	100011107	IHWDIGHWDQPQMQ-UHFFFAOYSA-N	539.055	14.243	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100554390	OAKSUYZJRUMOEN-UKJJDJLKSA-N	556.102	7.275	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1	100845690	MEFGUTSPIFOZKZ-MKWGYRPRSA-N	563.100	5.600	30	50	KKEA	
CCCCCCCN1C(=S)/C(=c2\sc3nc([C@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)c2ccccc21	101331374	GBCUEXFPDZQMPY-QCEKEIELSA-N	547.577	6.245	30	50	KKEA	
O=C(/C=C/c1ccc(Br)cc1)Oc1ccccc1/C=N\c1ccc(/N=C/c2ccccc2OC(=O)/C=C/c2ccc(Br)cc2)cc1	150348457	LOENNKYXFGSKEL-FBPNSBBVSA-N	734.444	9.950	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	150433283	LAODITYOIOZXIK-QFIPXVFZSA-N	616.460	5.974	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	150445108	QNKVXJFXHSPHSA-KFLIVHAJSA-N	660.748	7.934	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC	169636929	YMQZQHIESOAPQH-JXGHDCMNSA-O	718.078	10.801	30	50	KKEA	in-vitro
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC)c3OCCc3ccc(OC)cc3)CC(=O)O4)C2=O)cc1	217835137	RYQDEFPSGSLRKS-LJAKKAIASA-N	578.617	6.391	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])OC(=O)CCCCCCCCCCCCCCC	1501015258	PNMMNRMMCGHZCP-KXQOOQHDSA-N	903.061	12.374	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCC	1501016285	IYCYEZLMOLRFAN-AZNTWQPMSA-N	643.947	5.827	30	50	KKEA	
COc1ccc2nc(NC(=O)CNC(=O)C[C@H](C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c3cc(OC)c(OC)c(OC)c3)sc2c1	1848443275	CKDYDZPEZFEWHF-RWUUWUGOSA-N	796.251	5.665	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(F)cc2)cc1	718140	SWQHCHPDOJCYLR-GHRAFVERSA-N	540.635	6.889	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O	14192280	RKIDALSACBQVTN-HHHXNRCGSA-O	594.747	6.132	30	50	KKEA	in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	29747945	IFVRPRCKRJDAKN-KEEVHDRGSA-N	599.640	5.635	30	50	KKEA	
Cc1c(/N=C/c2ccc(O[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc2)c(=O)n(-c2ccccc2)n1C	100083382	AUYPCOWVUXJHRC-HQYUJTHISA-N	537.875	5.472	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1	100669441	QBXNTMHWNBSNLU-ADXZGYQBSA-N	530.571	5.982	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150457455	VNVYFURFWXKENR-WSOTVMCUSA-N	677.848	8.358	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533487	LOMKDBOLEIVYSN-ZFPDPZECSA-N	503.687	5.523	30	50	KKEA	biogenic
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018177	GQEQPMYLTJEVQU-PUXWXZFXSA-N	707.994	5.992	30	50	KKEA	
O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1	1775953817	MNVXADPCMINSEC-UHFFFAOYSA-N	516.369	5.894	30	50	KKEA	in-vitro
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H](C)c2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442950	PNNYGGJYQCSUGQ-WIRQBRFLSA-N	681.138	5.564	30	50	KKEA	
C#CC[C@@H](CN(C(=O)c1ccn(CC2CC2)c1C)[C@H](C(=O)Nc1ccc(F)cc1)c1cn2c(F)cccc2n1)C1CC1	2325839261	NMNOFGMXCWKCHH-DLLPINGYSA-N	569.656	6.004	30	50	KKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccc(Cl)cc1	2542986	KTDUTLZOOCTKOF-BRJLIKDPSA-N	523.239	6.296	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757466	PSEGBKZOETTZMQ-MUAVYFROSA-N	542.473	6.597	30	50	KKEA	
N#Cc1c(N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2	3066908	RPUQUYISZWORHI-QGZVFWFLSA-N	507.668	5.799	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2cccc(Cl)c2)nc1C	5355123	HBJUQQYSRAUAOQ-OAQYLSRUSA-N	541.025	5.772	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OC)cc2)cc1C	5355371	FRQXSEBTQZLAED-HSZRJFAPSA-N	550.633	5.517	30	50	KKEA	
CCCCOc1ccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1	16512884	BWZWAPJXDZAVSN-VUTHCHCSSA-N	501.428	7.198	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150471589	NKLITVLXWCXDHB-QMDVFYPZSA-N	678.232	7.621	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150484751	BXDWTPNMTWWBIQ-CZNAVJSXSA-N	634.135	6.446	30	50	KKEA	
CC(C)CN(CC(C)C)c1cc(O)c(C2=C(O)C(=C3C(O)=CC(=[N+](CC(C)C)CC(C)C)C=C3O)C2=O)c(O)c1	219326003	SJULEILEQOAUDD-UHFFFAOYSA-O	553.720	6.028	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	245226136	IVLCKPYZTYRXJD-QMPHQFBGSA-N	832.988	6.488	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2769806	JIVWCKYZHBWILU-QFIPXVFZSA-N	562.844	5.544	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1-c1ccccc1O	2852670	HQCPMZYKENBLCR-UHFFFAOYSA-N	534.423	5.296	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	2923204	ODHUDXNJUNOTKF-KBMIEXCESA-N	510.428	5.773	30	50	KKEA	
CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC	8443984	RTQRCAQTOGGVMY-XMMPIXPASA-N	502.533	6.189	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(Br)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1	8809712	ZUVLWCQARMCGPA-CYXNTTPDSA-N	510.391	5.742	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	33358373	JGPIOYZQRYJONS-AYWVHJORSA-N	538.600	5.751	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	100574720	URTYCWZEHRLZDX-NFQMXDRXSA-N	570.480	5.408	30	50	KKEA	
O=C(Oc1ccc(-c2ccc(O)cc2)cc1)[C@@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F	100661837	DJAOEKZXQIPPOC-CQSZACIVSA-N	593.267	6.531	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	100680042	RNPZETDORCFWDO-VWLOTQADSA-N	592.670	5.773	30	50	KKEA	
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C1\c2ccccc2C(=O)[C@H]1c1ccc([N+](=O)[O-])cc1	106774057	TWGVUYLKMKUSGV-MMZFVREHSA-N	537.488	6.564	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422202	OFLMJCYBXKLZRE-VEZPTTSMSA-N	649.750	6.807	30	50	KKEA	
CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3ccc(NC(=O)c4cccc(NC(=O)C(C)(C)C)c4)cc3)cc2)cc1	150424086	SUTMAJSGAUMCNE-FSJBWODESA-N	644.772	8.057	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCCC(C)C)c(OCC)c2)nc1C	150445304	DUCWJVUCEVKFER-ONQGDUAMSA-N	636.723	5.849	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	150456361	HEGBMJYEKCELLC-CFQDGGCTSA-N	672.759	8.100	30	50	KKEA	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150481369	IKCPSXMSZSRKNV-IKZPYDRGSA-N	668.624	7.876	30	50	KKEA	
O=C(C1=CN2c3ccccc3S[C@](O)(c3ccccc3)[C@@H]2[C@@H]2Sc3ccccc3N12)c1ccccc1	169450623	JXOIQUZEKCZCFN-OIFRRMEBSA-N	506.652	6.489	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169816507	FOGRQNLYMPEPON-UHFFFAOYSA-N	512.898	9.418	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C	205660988	LQQXBYSAGYOQJW-ZAQUEYBZSA-N	792.071	9.353	30	50	KKEA	in-vitro
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(-c3ccc(C(=O)O)cc3)o2)=C(O)C1=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	218000981	FCRCZMBLDZJJJJ-VXKWHMMOSA-N	684.606	5.373	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1	252695051	UERBGZSPLHPNNH-AHTVNNOQSA-N	521.654	5.225	30	50	KKEA	biogenic
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@]12O	253502168	FQJYFXFWPUOPTA-QICFRIGYSA-N	571.843	6.689	30	50	KKEA	biogenic
COc1ccc(C(=O)C2=Cc3c(OC)c(OC)c4c(ccc5cc(OC)c(OC)cc54)c3CCN2C)cc1OC	263586381	TVYMZPSTPGPXBA-UHFFFAOYSA-N	543.616	5.756	30	50	KKEA	biogenic
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@]2(C)CCCN(C(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)c1	1776004584	MKEJCAIFNISXHD-AARKOHAPSA-N	713.341	6.816	30	50	KKEA	
COc1cc([C@@H](CC(=O)N2CCN(c3ccccc3O)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1848442710	GQQCDBVCYWZKJN-DIYYIEOFSA-N	693.149	5.035	30	50	KKEA	
C=CCOCC(=O)N[C@H]1CN(C(=O)c2cc(S(=O)(=O)N(CC=C)c3cccc(C(F)(F)F)c3)ccc2Cl)CC2(CCOCC2)C1	1875294032	LGDQNECDTUTBPM-HSZRJFAPSA-N	670.150	5.070	30	50	KKEA	
CC(=O)Nc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(NC(C)=O)cc4)c(F)c3F)c(F)c2F)cc1	2066660	PMHXICHSYPSXLU-UHFFFAOYSA-N	596.430	7.968	30	50	KKEA	
N#Cc1c(N2C(=O)[C@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)sc2c1CCCC2	2076746	QNTCQMBXSRRGIZ-AZZUFQGZSA-N	594.328	5.908	30	50	KKEA	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl	2859391	UZDWOIZLGFZYET-UHFFFAOYSA-N	579.724	6.392	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2926245	SBYVQXNUDSSCTL-DFBJGRDBSA-N	527.042	5.906	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1	8416005	FSEKYVOGXCJFNB-FTBPSBKWSA-N	524.013	5.063	30	50	KKEA	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1	9261303	DLDXLZULGOILEK-UHFFFAOYSA-N	507.641	5.214	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1	100552719	GPOALINDVRBIKG-GTYOFVGBSA-N	539.628	5.817	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	100726584	QWKSOANVVPEDQJ-HSZRJFAPSA-N	537.041	8.267	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)SC1=S	100789242	QDHNLMDZRXCMFP-SLMZUGIISA-N	547.790	8.280	30	50	KKEA	
COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n1CCC(C)C	102391266	SDVABDPPXVJRCZ-UHFFFAOYSA-N	542.636	5.449	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1C#N	245328210	UEKQUEYZVKCVPM-PGUFJCEWSA-N	629.738	5.835	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609465	SNPQGCDJHZAVOB-YUHWIGCXSA-N	814.287	10.732	30	50	KKEA	
C=CCNC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)sc2c1CCCC2	1857800803	PGQCPBPZLKDKJM-GOTSBHOMSA-N	587.145	6.800	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	2188117	PQEDXNAPICZJTQ-OAQYLSRUSA-N	540.414	5.338	30	50	KKEA	
COc1ccc(-c2nc3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3o2)cc1Br	2942331	VZUDHRILPOHFAI-QBFDKUOOSA-N	502.195	7.988	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(-c3ccccc3)cc2)cc1	2981101	KWRLMPIRYMLKEJ-SSEXGKCCSA-N	507.630	6.710	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCCC)c(OC)c1	9246319	VSDAHFVVICLRCL-KPURRNSFSA-N	519.638	5.807	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	20157754	LXMCPZUMZWAMTA-JLIJSXKNSA-N	521.657	6.969	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	32792361	MZWGYEJOZNRLQE-KXQOOQHDSA-O	735.061	11.244	30	50	KKEA	endogenous,in-man
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O	59626435	CEKMQVFCXGHDIJ-DEXQXJORSA-N	531.565	5.696	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl	97950753	SQJRGMNDJBAVCS-HSZRJFAPSA-N	567.023	7.575	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	100296383	NYDLOCKCVISJKK-JKUUOIIVSA-N	648.070	12.078	30	50	KKEA	in-vitro
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100559894	BBFZLKMXJVFFLI-VKGTZQKMSA-N	570.513	7.335	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100583196	NBGFRSMHANGMDW-UVDDSOTQSA-N	604.099	6.437	30	50	KKEA	
O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON1C(=O)CCC1=O	101277889	PFSIGNUPTCQGSG-UHFFFAOYSA-N	589.198	5.383	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccc(N(CC)CC)cc1)N1CCOCC1	102313245	YWUBMCGGEDCDNG-MVJHLKBCSA-N	564.881	6.927	30	50	KKEA	
N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@H]21	169618321	XMFAQRSXXIRBJX-BITVEADBSA-N	538.489	6.636	30	50	KKEA	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@H]3CC[C@]12C	257349592	PDQICVUSZAAKRF-SRTYRDTGSA-N	522.770	7.435	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCCC)CCCCCCCC(=O)O	299817324	VCXRHEIVUHPWLL-RJPFEDOUSA-N	536.882	11.112	30	50	KKEA	in-vitro
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1857525115	JGUZEORGVGLUSD-HQJFLXGMSA-N	512.863	10.588	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2OCc2ccccc2)cc1	2757481	NXAZICIOEBUESW-OOOSNSGVSA-N	551.683	6.835	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4112007	CDZCRGUQECWICD-NEEKEDPPSA-N	507.630	6.363	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4112681	IMTZAABVRCJMTN-QXNWPYRLSA-N	529.677	6.722	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16731754	UTVIXRMKOBHMOO-AREMUKBSSA-N	507.558	6.083	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC	19830909	AKAYTSNDHHNYMC-VONMNZPZSA-N	510.030	6.061	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100558529	LURAVMQWYGXCNR-IEWVHIKDSA-N	537.656	6.241	30	50	KKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3C(=O)O)cc2)cc1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)O)cc1	150408800	KFHVWBXPBHARCS-OGBZJDJUSA-N	754.664	7.196	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1	150426371	RSWKTUBHJPCSQE-SBXHHDGASA-N	636.107	5.668	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150466712	NDVKOHRAFCYAJZ-LQVPMSSISA-N	632.738	7.450	30	50	KKEA	
CCCCCCCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccc(CCCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1	150511372	KRDJTDSNHPHKBO-RMLRFSFXSA-N	654.851	10.002	30	50	KKEA	
CCCCCCCCCCCC[Si](c1ccccc1-c1ccccc1)(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1	169817291	HTEYDXOYWVKZNA-UHFFFAOYSA-N	657.030	12.079	30	50	KKEA	
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@@]4(C)[C@H]3CC[C@@]12C	252441468	WXFMGCVRGSIXOB-RMRRKQRASA-N	560.772	5.451	30	50	KKEA	
O=C(Nc1ccc(F)cc1)c1cc([N+](=O)[O-])c(Nc2ccccc2N=Cc2ccccc2O)c([N+](=O)[O-])c1	252679535	NVDRKYDYBMFRRU-UHFFFAOYSA-N	515.457	6.094	30	50	KKEA	
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253609282	LJGMGXXCKVFFIS-RAMBQOMSSA-N	540.917	11.080	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	575231854	VJLLLMIZEJJZTE-ZNPUXRHWSA-N	700.055	7.387	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nn1C(C)C)[C@@H]3c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)C2=O	824567283	PVDVRLSYSLDBAN-DEVWWYPJSA-N	694.524	6.886	30	50	KKEA	biogenic
CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1C	2050025094	SLNYVUZTKCRKJH-UHFFFAOYSA-N	539.639	7.929	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1	1107206	WWQPTOWWYNKAGG-XMMPIXPASA-N	510.974	5.604	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)sc2c1CCC2	1895888	MJSAVJOZAQZTGK-UHFFFAOYSA-N	518.689	5.479	30	50	KKEA	
CC(C)Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)cc1	2783001	UUOMHRXZTSIYQS-UHFFFAOYSA-N	529.709	9.076	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1OC	2844469	DXZMZLCBKISATJ-UZTOHYMASA-N	535.612	5.699	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	4068146	FCMKVHRIELHLRQ-QXNWPYRLSA-N	523.629	6.069	30	50	KKEA	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)c(C#N)c1C	20563065	ZCBREEAMOFEUSS-UHFFFAOYSA-N	504.015	5.926	30	50	KKEA	
N=C1O[C@@H](c2ccco2)C(=N/N(c2ccccc2)c2ccccc2)/C1=N/N(c1ccccc1)c1ccccc1	25585367	FWNBMUCFILRHFE-LPLHAXGRSA-N	511.585	7.717	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@@H](CO)OCCCCCCCCCCCCCCCCCC	71788537	QEHCYTDFERPPPU-LDLOPFEMSA-N	597.066	12.904	30	50	KKEA	biogenic,in-vitro
OC(c1ccccc1)(c1ccccc1)c1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	150352309	ONXVYKQEANDRAX-UHFFFAOYSA-N	706.436	9.913	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150476326	HSXAVPDVGAGPRN-LHKMDIPOSA-N	696.678	8.512	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1	150662527	CHVVQGHEFPJINB-ZRJLEYOISA-N	635.639	5.636	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC	1501016275	FRBOSLBQGQIWQM-YXQBTRHCSA-N	816.394	16.542	30	50	KKEA	
C=CCN(CCC(=O)N1C[C@@H](NC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)C[C@H]1c1ccc(Br)cc1)C(=O)OC(C)(C)C	1776004314	JBTJHCIBGULGPD-XCZPVHLTSA-N	689.673	5.141	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	651905	AUUIYBYETNFGIJ-HLADLETHSA-N	507.586	5.563	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	666922	OSUWSLKXPZXDPE-PPHZAIPVSA-N	522.041	6.292	30	50	KKEA	biogenic,in-vitro
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2cccc(OC)c2OC)cc1	1074667	BLRALXGGQVFQMF-MMTVBGGISA-N	545.657	5.879	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC	1181909	LSBRICPLGPFHAA-CHAGWJKLSA-N	505.958	6.245	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1	1427574	HGSDHTVTJUAUPR-ODCWNRFASA-N	527.448	7.194	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	2063271	GUMYVKCPABEUPT-JHOBJCJYSA-N	544.047	6.332	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	4067570	RSJRVPDBZHQCFT-WTYVLRPYSA-N	580.519	6.791	30	50	KKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	25783638	YBTWNDVZXOFUBT-QFIPXVFZSA-N	523.014	6.101	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	40164467	VJSBNBBOSZJDKB-KPEYJIHVSA-N	648.114	12.460	30	50	KKEA	endogenous,in-man
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(Cl)c2)cc1	100681078	QRWWLVXVVJSXHA-OAQYLSRUSA-N	541.025	5.853	30	50	KKEA	
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12	101149243	GEZLBJRDZRUTOE-AHKZPQOWSA-N	577.767	6.423	30	50	KKEA	in-vitro
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150460652	LXHVFFQYHQIHKY-PSXXPYPYSA-N	707.874	8.511	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150486759	OFJQFMSNVJIRTN-XXAHXYPMSA-N	716.668	8.666	30	50	KKEA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(B3OC(C)(C)C(C)(C)O3)c(Cl)c(I)nc21	169794205	HACHMEZZKVDXHV-UHFFFAOYSA-N	560.789	6.617	30	50	KKEA	
C=C([C@@H]1C[C@@H](C[C@H](C)CC/C=C(\C)COCc2ccc(OC)cc2)OC1=O)[Sn](C)(C)C	169832338	WISNYOOQFRHHPM-BQBOHKRQSA-N	535.313	6.330	30	50	KKEA	
CN(C)c1ccc([C@@H]2O[B-](c3ccccc3)(c3ccccc3)O[C@@H](c3ccc(N(C)C)cc3)P2c2ccccc2)cc1	195777866	WXURTBQDYIQWHH-LQFQNGICSA-N	571.490	6.627	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21	226073773	XUALLDIAIIKNEC-YTTGMZPUSA-N	528.700	7.897	30	50	KKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]3c2ccc(C)o2)ccc1OC(C)C	239119588	IWBKTFLUPHSHET-IABYTQIASA-N	535.637	5.468	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc(OC)c2OC)cc1	801112	SADVFWXDYIBPGF-XJFCNFDWSA-N	553.655	5.860	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cc(OC)ccc2OC)cc1	1201222	ZZARJJNPCGSBSS-MMTVBGGISA-N	505.611	5.273	30	50	KKEA	
CCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	1261121	JWHPNEHFOAMISW-GDJIYFAZSA-N	536.550	6.557	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1	2784222	MZXRRJREPQHPQZ-VWLOTQADSA-N	509.986	5.295	30	50	KKEA	
CCCCc1ccc(-c2csc(NC(=O)c3cc(-c4cccc(OCC)c4)nc4ccccc34)c2C#N)cc1	2788993	AYDDKMYHCLPIQB-UHFFFAOYSA-N	531.681	8.496	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	100576010	VFNCMGGDZGDMLW-QYBDOPJKSA-N	604.925	6.148	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC=C)c(C)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	150626111	SGWSWIKHSNXVJK-BUELQQIUSA-N	658.780	5.699	30	50	KKEA	
COc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](OCOCc4ccccc4)C[C@@H](Oc4ccc(OC)cc4)[C@@]4(COC(C)(C)O4)[C@H]3C[C@@H]3O[C@]34CC[C@H]2C4(C)C)cc1	150663678	MJRKIVMZLCWJEQ-DQFVYAAKSA-N	756.933	7.691	30	50	KKEA	
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O[C@@H](C=C)Cc1c2ccccc2cc2ccccc12)c1ccnc2ccccc12	250518615	JLHIGLVWIHBWSL-JXZRITCSSA-N	524.708	8.293	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@H](CCC(C)C)[C@H]3CCOC(C)(C)C3)C(=O)[C@@]12C	253404715	HYCNKKGGDFCLBZ-DHZSCVSCSA-N	567.723	5.806	30	50	KKEA	biogenic
CC(C)=CCC[C@]1(C)C[C@H](O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	255964741	BLDWFKHVHHINGR-BISPTDHJSA-N	646.777	6.650	30	50	KKEA	
CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O	1772492518	PLKXUFTWZZOUBY-FABRDQIESA-N	500.680	5.143	30	50	KKEA	
CCCCCCCC[C@@H](CCCCCC)COc1cc(C=O)c(OC[C@H](CCCCCC)CCCCCCCC)cc1C=O	1857795601	GPYQZWKAYHPBRF-LQFQNGICSA-N	614.996	12.744	30	50	KKEA	
C=CCC(C)(C)CC(=O)N[C@@H]1CN(C(=O)C2(CC=C)CCN(C(=O)OC(C)(C)C)CC2)CC[C@@H]1c1cccc(F)c1	1875293910	HOMKJCWXCSYEGF-KAYWLYCHSA-N	569.762	6.212	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2C[C@H](C)N(C(=O)C(C)(C)CC=C)C2)c1	1875294516	HTWUWGPHYQQISY-PZJWPPBQSA-N	578.562	5.696	30	50	KKEA	
Cc1ccccc1[C@H]1CC(=O)N(c2nnc(SCc3cccc(C(F)(F)F)c3)s2)C2=C1C(=O)CCC2	1445838	XMCMZVSDLOANDB-LJQANCHMSA-N	529.609	6.685	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cc(C)ccc3n2)cc1	2307765	ZMQQOLFYSOJMDF-UHFFFAOYSA-N	514.065	8.416	30	50	KKEA	
O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cc(Br)cc(Br)c1O	2679351	MYVLBVBZSDUWLA-LIMNOBDPSA-N	505.191	5.238	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1	8425098	XFCWMUFGAQYFEK-UUWRZZSWSA-N	578.543	9.368	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(OCC)cc2)nc1C	16730280	QFLPQSWKAXIIMG-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C	26828734	NLOAQXKIIGTTRE-JSWHPQHOSA-N	514.747	6.411	30	50	KKEA	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	96095497	AEJPDHWODCHVKB-LDVUWZDOSA-N	664.113	11.431	30	50	KKEA	in-vitro
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	100076639	RDNRFMJRXXIZHQ-UKJJDJLKSA-N	553.655	5.947	30	50	KKEA	biogenic,in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100681209	UXBLYKJFFKLMDY-VAVYLYDRSA-N	551.680	6.056	30	50	KKEA	
CCCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	150431428	WWVUDFZEXNEXHX-LJAQVGFWSA-N	650.794	7.558	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150463403	NAZIKHTWASDAMV-ZCCBWQDPSA-N	685.868	8.056	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc2c1-c1c(cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc1[N+](=O)[O-])C2=NO	150463508	MZISUJYKDZYSMI-UHFFFAOYSA-N	803.875	7.492	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21	169746842	KAYXDWIILRESPY-UHFFFAOYSA-N	558.421	7.719	30	50	KKEA	in-vitro
CCCCOc1ccc([C@@H]2CC(/C=C\c3cccc(OCCCC)c3)=CC(OB(F)F)=C2C(C)=O)cc1	169805584	IAFBLSUIBVZXME-BMMGBYBSSA-N	508.414	7.955	30	50	KKEA	
N#Cc1c(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2	229968034	WXFRTQLZBGAHCD-YTFSRNRJSA-N	524.429	5.856	30	50	KKEA	
CCCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]43)C2)cc1	1772492822	WIPPTICENYTRHP-NWQASUAASA-N	633.014	12.383	30	50	KKEA	
CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC	12834343	YHIXRNNWDBPKPW-JOCHJYFZSA-O	510.629	5.002	30	50	KKEA	in-vitro
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	85603020	RYNHWWNZNIGDAQ-PLSBQSBKSA-N	887.469	18.321	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC	85733714	RKISUIUJZGSLEV-UHFFFAOYSA-N	593.038	11.742	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2F)cc1	100679876	YAVDWDCUYVERTJ-QFIPXVFZSA-N	538.597	5.729	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457093	LWZQMYQLJRPHKJ-HYVCFMKYSA-N	659.761	6.883	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1ccc2c(c1)[C@H](C)CC(C)(C)N2Cc1ccccc1	231434371	QZKNNPILDJKWMA-PFHVYXNBSA-N	592.787	9.053	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(CCCCCC)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253505533	KUYJAUBIDWYCSR-DXRDZJFISA-N	590.933	12.023	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccccc6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257349568	OYTZGYVNBLRRFU-SNNGOMEYSA-N	512.822	9.927	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442689	FPYBLPKIJQDNFZ-WQQGPTFXSA-N	727.251	5.673	30	50	KKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	708839	HOMBNCIAELSWOR-WZQKQDCOSA-N	523.814	6.811	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	1254331	SNIVXFOXVVZNJO-PPHZAIPVSA-N	523.555	6.589	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	16729869	KJYYSLAXXOKQOM-QHCPKHFHSA-N	505.640	6.106	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	33358439	ROBLFUDGKWWUMO-XHCCPWGMSA-N	616.574	6.220	30	50	KKEA	
O=C(Nc1cccc2ccccc12)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100641	VATLADSQTZJOII-JSGCOSHPSA-N	621.243	7.651	30	50	KKEA	
CC(=O)n1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95708096	IQHPIVLECIKIGS-UHFFFAOYSA-N	746.180	8.934	30	50	KKEA	
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95719240	QJFHNYDPNSFJMR-UHFFFAOYSA-N	528.105	5.804	30	50	KKEA	in-vitro
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	97977046	CFUIZLRYCPAVQM-QGZVFWFLSA-N	531.775	6.689	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100554143	BRWMYAQOLLRRQX-PZGXJGMVSA-N	568.066	5.605	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100679885	JUSQYVHEPVSVML-VWLOTQADSA-N	576.671	6.155	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@H]1c1ccccc1	100842395	JABYSVDUPQHPCN-XXMKCSCWSA-N	551.451	5.531	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150462753	MBJLCGGBLNTLAV-NBXYUPGTSA-N	706.286	8.401	30	50	KKEA	
O=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2cccc(/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3)n2)c([N+](=O)[O-])c1	150571350	VNZLUVXAFBZFRZ-NMGZYESXSA-N	647.564	6.443	30	50	KKEA	
O=C(Nc1nccs1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	150612861	COJISFOHUHKKKS-UHFFFAOYSA-N	610.198	5.817	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)[C@]2(F)C(F)(F)C(F)(F)[C@]3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]3(F)C2(F)F)C(F)(F)C1(F)F	212554110	DFGLLDMCDAKADU-LAMMAJBHSA-N	774.127	9.119	30	50	KKEA	
CCCCCCCCCC[C@H](O)[C@@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2N1Nc1ccc([N+](=O)[O-])cc1	245240068	KVHGJAKTBPFFNV-UNFRKHOWSA-N	534.657	5.612	30	50	KKEA	in-vitro
C=C(Cl)CSc1nnc(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)n1-c1ccc(OC)cc1	299768285	SRDAQMJFWAQMIC-UHFFFAOYSA-N	509.006	5.857	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1	2756206	PUFNNKRQCYLHDL-VWLOTQADSA-N	558.900	6.849	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	2779805	AWHUUILQNOLHPC-UZTOHYMASA-N	521.610	5.036	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2ccc(Cl)cc2)nc1C	5355245	ZODDBSSJTXWHFG-NRFANRHFSA-N	541.025	5.772	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccco2)cc1	8846684	YXJBVGKGKIRLFE-WXTAPIANSA-N	508.540	7.040	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2F)cc1OC	9598304	FAKOAUJQYDRUKZ-DFXYEROKSA-N	526.608	6.152	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C	97969442	KMHRSFJYRZWPMB-LJAQVGFWSA-N	542.632	5.097	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150395152	SNPUTNQLXGUHQM-UVDDSOTQSA-N	648.550	6.589	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150426551	GLFTVGYGNRKUDZ-JFTLGNCFSA-N	668.580	6.874	30	50	KKEA	
COc1ccc(Br)cc1/C=C1/C[C@H](C(C)(C)C)C/C(=C\c2cc(Br)ccc2OC)C1=O	245226491	ZJFUERLOQULAKO-OUFAVVDRSA-N	548.315	7.721	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c(OC)c1OC	253413022	SUCAGSWQICSZQC-PUDRWSQFSA-N	568.534	5.728	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C	253500205	ZMWGTNHAGAIBGN-FMSIBBKXSA-N	520.798	10.209	30	50	KKEA	biogenic
C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1OC	254749508	RCGXLXCDPDRLSJ-SQJMNOBHSA-N	562.659	6.582	30	50	KKEA	biogenic
CCCCC1CCC(c2nc(C#N)c(N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)o2)CC1	1857800808	SOLVPEVWIBLVGN-UHFFFAOYSA-N	525.502	5.828	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1	1111154	IFQPSCALQUNFFU-UVDDSOTQSA-N	583.641	5.929	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	2152766	QIACYQXKJWAVDE-PIIWDFAUSA-N	532.562	6.714	30	50	KKEA	
CCOc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(OC)cc4)c3C#N)c3cc(Br)ccc3n2)cc1	2789271	KJXBTFDZVFWEDR-UHFFFAOYSA-N	598.522	8.233	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1	2927316	PTDOERBWJJUYBW-KMRXNPHXSA-N	537.678	5.370	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS	136361367	WUHVTJLYXHSDMR-UHFFFAOYSA-N	580.197	7.586	30	50	KKEA	
CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c1O	150340919	PRVKSKWNDSLRBY-UHFFFAOYSA-N	820.841	6.206	30	50	KKEA	
Clc1ccc(COc2c(Br)cc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)cc2Br)c(Cl)c1	150344789	FNGOGLXJWKJIET-VWJSQJICSA-N	692.243	8.072	30	50	KKEA	
FC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	150358391	VALSAKIMMYEMHC-ROUUACIJSA-N	656.562	8.346	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccc(OC)c(OC)c1	245228652	AWMAHLVJOBJSFD-OEODVGFFSA-N	735.833	8.368	30	50	KKEA	
N#CC1(C#N)[C@H]2C[C@@H]3[C@H]4[C@H]3[C@H]([C@@H]3[C@H]2[C@H]3[C@H]2C3=C[C@H]5[C@@H](C[C@H]3[C@@H]42)[C@H]2C=C[C@H]5[C@H]3[C@H]4[C@H]5[C@H]6[C@@H]7C[C@H]8[C@@H]([C@@H]4[C@H]23)[C@@H]8[C@H]([C@H]56)C(C#N)(C#N)C7(C#N)C#N)C1(C#N)C#N	254401890	YXVPVDRCQPWBHH-MPPKNAAXSA-N	700.850	5.615	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(-c4nc(-c5ccccn5)n[nH]4)c3)C[C@H]1C)C2=O	888090358	VBYSTEQOPVRSKO-MHTXLSKPSA-N	557.994	5.123	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	1201749	IGNYOIWVTNDFDY-GYCJOSAFSA-N	542.426	5.097	30	50	KKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1cc2c(cc1Cl)OCO2	2190013	WBOZUYUKZSZPMJ-MGBGTMOVSA-N	568.069	8.119	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)c(C#N)c1-c1ccc(C(C)C)cc1	2794843	MYTDCUJIGAMYBO-UHFFFAOYSA-N	559.735	9.221	30	50	KKEA	
COc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1Cn1nc(C)c(Br)c1C	8385236	QKBHDXZRDKNGGN-YCPBAFNGSA-N	516.654	6.726	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	9435130	FLTKCNHAFRCLCN-RBISFHTESA-N	521.679	5.752	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770460	LNVGPQZWGATCEC-GIGWZHCTSA-N	508.574	5.742	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C	59603021	FVXLBLQUPPLQDO-VWLOTQADSA-N	549.697	5.196	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	59706242	QILMNIQOKVFMDD-OOXUFLSTSA-N	611.691	6.003	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	59706422	FSVQCVWFXBYEQK-XHCCPWGMSA-N	600.506	5.503	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCC	85587883	FWVDYZZBQLRRDU-AZNTWQPMSA-N	724.011	5.654	30	50	KKEA	endogenous,in-man
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(C)C)cc1OC	97969105	VTRUJDYLMVBSNK-GDLZYMKVSA-N	544.648	5.121	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2cc3c(cc21)-c1ccc(Br)cc1C3(CCCCCCCC)CCCCCCCC	150353510	HDXRVXNYEDMCJJ-UHFFFAOYSA-N	860.988	18.747	30	50	KKEA	
COCc1cc(C)nc(N/N=C/c2cc(I)c(OCc3ccccc3F)c(I)c2)c1C#N	150465958	NJIYSUUZEUDHAV-IPBVOBEMSA-N	656.237	5.781	30	50	KKEA	
N#C[C@]1(c2cccc(C(F)(F)F)c2)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	229953027	JHLFSTDSLSFEIA-AQORILLASA-N	828.350	11.657	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cc1COc1c(F)c(F)cc(F)c1F	252427649	AYBWPKYDULKECL-OKZNNLCRSA-N	580.622	7.867	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)N(C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C	253506352	SWIPWMRPXBNGGV-LXCQMJIHSA-N	643.913	6.499	30	50	KKEA	
CCCCCC/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCC/C=C\CCCCCC	2069349986	DIGREBPJOKUGDR-BUTYCLJRSA-N	843.372	16.927	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(OC)c(OC)c2)cc1OC	1111142	BYNGKQIGCKRECE-JPQMRUPTSA-N	568.670	6.030	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	1430904	ISIAAVCDCSSISB-CLWPXKJUSA-N	597.636	5.763	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1	2775356	PDGUIJNDEXYMIW-DWACAAAGSA-N	535.662	5.278	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCc1ccc(Cl)cc1Cl	4119387	PCBWYHYPXLXJEJ-BIZUNTBRSA-N	584.552	6.583	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	25560489	OJXWOGTWWZMYMS-QHCPKHFHSA-N	507.936	6.786	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	100675289	PYGAFUIUNISNHN-HHHXNRCGSA-N	604.769	7.524	30	50	KKEA	
CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(Br)cc1	101014035	JAMIOLHZKNYVKA-UHFFFAOYSA-N	572.738	10.282	30	50	KKEA	
COc1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)S/C2=N/c2ccccc2)cc1	150345586	GNONIHNKAOJAFJ-QWVWWZESSA-N	630.520	7.749	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1	150384858	UEJHZXGGYAISSA-FPNNDXFKSA-N	669.096	6.895	30	50	KKEA	
CCCCCCCCCCCCCCCC[S@@](=O)Oc1cccc(S(=O)(=O)N/N=c2/sc3ccc(S(=O)(=O)C(F)F)cc3n2C)c1	150575188	WZOAMBYRPWKELU-LCTSFIIXSA-N	721.980	7.554	30	50	KKEA	
CCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	253609214	HODJWNWCVNUPAQ-KPPDCBCDSA-N	623.063	13.197	30	50	KKEA	
C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C/C1=N/N=C1/C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)C[C@@H]1C	1857525067	BQDZMZRUXNFTQT-DPEWGULISA-N	604.964	9.083	30	50	KKEA	
CC[C@H]1CN(C(=NCCc2ccc(F)cc2)NCc2cc(Br)cc(Br)c2)CC[C@@H]1c1ccccc1	2325836860	XORYVWZWXCZVFA-FIPFOOKPSA-N	601.402	7.555	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16730899	PWCOVFORRURBFT-HHHXNRCGSA-N	516.594	5.446	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	33358271	WDPILYSGVHPNHE-MYUZEXMDSA-N	620.993	6.778	30	50	KKEA	
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	44388369	WYIMORDZGCUBAA-AREMUKBSSA-O	538.727	6.382	30	50	KKEA	in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1	59824065	DEWRUSMUEPJBSV-VWLOTQADSA-N	536.411	6.322	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100681236	SBRHTZVMHZQNEW-LJAQVGFWSA-N	547.648	6.671	30	50	KKEA	
CCCCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC	100893803	PZMBWQUSAQTLQF-CJLVFECKSA-N	528.472	5.486	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=N)[C@H](C#N)CCCCCCCCCCCCCCCC	101020077	UMNVKTYEWXUKLX-DHUJRADRSA-N	530.970	13.279	30	50	KKEA	
Cc1cc(I)c(O)c(/C=N/c2ccc(Cc3ccc(/N=C/c4cc(C)cc(I)c4O)cc3)cc2)c1	150350063	QKCNTHCUJROOGX-CBLSGYJOSA-N	686.331	8.016	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c1-c1c(cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1[N+](=O)[O-])C2=Cc1ccccc1	150431518	GHZKBRXVRKNJAW-UHFFFAOYSA-N	932.564	8.825	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC	169636926	OAHFTKWSJGVMTG-MBIABJCFSA-O	702.035	10.187	30	50	KKEA	in-vitro
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253504154	QEJFEIOBCOMMKR-FRYNULMZSA-N	609.720	5.041	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	672231	IJBJLRXIGQWDIZ-SFRLIIPVSA-N	514.625	7.186	30	50	KKEA	
COc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C#N)cc1	2789358	OQGHBYMWVCEISA-UHFFFAOYSA-N	519.582	6.800	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731022	TVEHBOBGQAUHIK-AREMUKBSSA-N	512.622	5.323	30	50	KKEA	
C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1	20310845	MYZILJIZHDEHMN-UHFFFAOYSA-N	519.454	5.716	30	50	KKEA	
CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1	42921365	PHNZIIMWDVXPGG-UHFFFAOYSA-N	539.446	6.156	30	50	KKEA	in-vivo
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1	97966875	DXYJHNMWZWDCJK-GDLZYMKVSA-N	605.529	5.637	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	97969050	CMTSRNOJPBJOCC-NDEPHWFRSA-N	543.620	5.402	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	100701573	SUNOQXWYWGLQIP-NRFANRHFSA-N	587.883	8.249	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21	248273393	RARPEMFVVRDJSW-RFLLRRRSSA-N	605.901	8.609	30	50	KKEA	
CC(=O)O[C@@]12CC=C3C(=CC[C@]4(C)[C@@H]3CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2	257348158	BTTOVWTYYJTSSQ-XMELBLFKSA-N	608.885	8.738	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	1772491623	NPJVQQMSVNRXBF-MSRZGHNUSA-N	561.723	5.065	30	50	KKEA	
CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC	1772820422	WKIODQZFUMOSRL-IJYFEPKDSA-N	698.127	9.596	30	50	KKEA	
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2080878446	QEJFEIOBCOMMKR-VCGDNLPYSA-N	609.720	5.041	30	50	KKEA	
CCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	705710	CAOQKJZWMDCJGK-UHFFFAOYSA-N	550.433	6.099	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1	1213223	NQXVDAUQUDEQGR-XMMPIXPASA-N	510.974	5.604	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	2757444	HDNIWHVYPINMOG-MMTVBGGISA-N	506.042	6.586	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl	2927079	JMTIVDWDQSEGIT-AVRWGWEMSA-N	500.422	5.935	30	50	KKEA	
N#Cc1ccc(Oc2ccc(C(=C(Cl)Cl)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N	3123144	ZOULYXRRWINYMI-UHFFFAOYSA-N	533.374	7.952	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85581287	YDTWOEYVDRKKCR-KNERPIHHSA-N	744.048	11.609	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	85834799	PXEZIKSRSYGOED-UHFFFAOYSA-N	521.015	14.680	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100562442	LQNXCHSXPRFQIS-HFJWLAOPSA-N	588.926	6.768	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	100583243	YHHURTGNBUXTMH-QWUMRNGJSA-N	551.683	6.978	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672106	NRAPPFJVURLICB-HKBQPEDESA-N	570.686	5.877	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(N[C@@H]3NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)[C@H]3/N=N\c3cccc4ccccc34)c2)C1=O	150395662	UDPQAORAMQWESB-JVKYEEKVSA-N	894.816	14.426	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(NC(C)=O)cc1	150398258	LLOCQSSHYTUGSW-VGDFDPFWSA-N	731.960	10.801	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150481065	UDOIESNLNHXRJU-CFQDGGCTSA-N	709.846	7.959	30	50	KKEA	
CC1(C)OB(c2ccc(/C(=C(\c3ccccc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccccc3)cc2)OC1(C)C	204895134	CBYRLHIEJOHEIW-JEIPZWNWSA-N	584.374	7.292	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccc(OC)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349680	QHAWWXDLICZWMB-LOGLBTJGSA-N	542.848	9.935	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)OCCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	409414432	VLMAOZSPUIFNLW-KFMLYZHJSA-N	530.903	11.135	30	50	KKEA	
COc1ccc2c(c1)[C@H](CCNC(=O)C[C@H](C1=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N2	824751045	NBOQESPYXLVXRR-QFKTTZQVSA-N	721.159	5.231	30	50	KKEA	biogenic
C=CCOC[C@]1(C(=O)N[C@@H]2CN(C(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(Cl)cc4)c3)C[C@H]2c2ccc(F)cc2)CN(C(=O)OC(C)(C)C)CCO1	1875293850	FLVDULVOMAJKHV-GRDMQVEPSA-N	831.791	6.447	30	50	KKEA	
Clc1ccc(-c2nn(-c3ccccc3)cc2CN=C(Nc2sc(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1	2050025018	NULFEVZMROTTEB-UHFFFAOYSA-N	622.197	10.042	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	648696	ORXKFILONVNSBH-RUZDIDTESA-N	513.993	5.844	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	853908	JPJGDYMZWKMZAG-FATZIPQQSA-N	530.802	5.366	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1	2188101	INALLXFPHQCRPN-IBGZPJMESA-N	507.837	5.508	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3c(Cl)cc(Cl)cc3c2=O)cc1	4081994	NYBVZQLZJCWAEK-RKOGDMNLSA-N	533.411	7.088	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	6920389	XMPIMLRYNVGZIA-TZOMHRFMSA-N	681.143	14.587	30	50	KKEA	in-vitro
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1	20057125	SUMTVFBJLNSVMG-NDEPHWFRSA-N	514.622	5.716	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	59844666	IWOCRYKSOJBYNE-LYZGTLIUSA-N	537.678	5.457	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC(C)C	100554277	KOOMBKMFZBOPKG-RBTNQOKQSA-N	540.125	6.785	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1	150435792	APLJYLUXTBNVOF-KFLIVHAJSA-N	762.693	8.512	30	50	KKEA	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253533719	QEJFEIOBCOMMKR-WZHFWGKISA-N	609.720	5.041	30	50	KKEA	biogenic
CCCCCCCCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	254365307	WRALEXHONIJMHH-HLMASXCSSA-N	822.993	5.908	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017369	RXEAEJDDQFAFLW-UEVCAXPVSA-N	876.223	5.602	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491556	ASDBHPOHBLHBDB-SGHFKQMSSA-N	520.670	5.469	30	50	KKEA	
CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	1772492797	LVTNLLLUDCLYMC-CFBOTWNXSA-N	570.899	9.485	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	1220956	GFOWUTQLFNYSQE-HHHXNRCGSA-N	503.595	5.010	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(-c2ccc(Br)cc2)o1	8456507	FFRKYTMOWWJYBJ-PMERELPUSA-N	567.483	8.166	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC	8860480	NSXLMTYRMFVYNT-IUJDHQGTSA-N	645.022	11.841	30	50	KKEA	endogenous,in-man
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(OC)cc2OC)cc1	19830819	QYFOWFHGFDHNCE-IIMAJNMQSA-N	531.649	5.950	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1	20101182	HNXMXTSQQVVODE-NDEPHWFRSA-N	520.714	6.247	30	50	KKEA	
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC	85848525	YCZJVRCZIPDYHH-UHFFFAOYSA-N	530.834	10.622	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1	100872658	WYZDBTNLAVBJTG-IMRQLAEWSA-N	539.682	6.514	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150461148	FEIIJYJUZCVHIQ-JNYBUSFRSA-N	689.831	7.887	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	169621228	WDZCUPBHRAEYDL-GZAUEHORSA-N	877.045	5.648	30	50	KKEA	fda
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c1OC	217993984	WZSORPBRYVAHHO-FQOPDIHJSA-N	538.508	5.719	30	50	KKEA	biogenic
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2ccc(Br)cc2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226465	YQNZQGYHBNTVJA-BQRBMFCOSA-N	865.771	5.833	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)C(=O)[C@@]12C	253404990	IBBWXKCKNQRBHV-REPDSUPQSA-N	562.622	5.472	30	50	KKEA	biogenic
C=C(C)[C@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@@H]12	253503760	VXHGZMADPGKYHA-QCQZLYQTSA-N	556.831	9.080	30	50	KKEA	
COc1cc([C@H](CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824912934	VEWJSSIFHDOKPD-XMJHSNTQSA-N	736.243	6.467	30	50	KKEA	biogenic
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	659147	JFINWHAGRNLNSQ-QAZDYGKNSA-N	554.481	6.170	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(Br)c2)cc1	1467871	SGGAWTSJKHFBAW-MYUZEXMDSA-N	505.412	6.446	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C\c3cc(Br)cc(Br)c3O)cc2)[C@@H]1c1ccccc1	4577869	NSSMEGKABSENDU-UTCXWZAKSA-N	574.272	7.769	30	50	KKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H](O)CS(=O)(=O)Cc1ccccc1	6244541	DKSWGIMMIOPYGQ-DEOSSOPVSA-N	500.645	5.355	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	10013630	ACQJMEUNXXSJCC-WTYVLRPYSA-N	512.581	5.843	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C	150424607	JDEXOQRQDWQKQU-VEZPTTSMSA-N	691.803	7.191	30	50	KKEA	
C=CCSC1=N[C@H](c2ccc(OC)cc2)[C@@H]2C[C@H](C)C[C@@H]3[C@@H](c4ccc(OC)cc4)c4ccc(O)c(O)c4O[C@@]23N1	245255472	IOTDTFACAVPCSM-GZTCFHISSA-N	572.727	6.618	30	50	KKEA	
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O	253396494	BCWBQGSWBSFFIU-WZRHPCBOSA-N	526.541	5.479	30	50	KKEA	biogenic
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	253597594	LDPSLHPYNJXLBU-AHWNGOKZSA-N	560.797	6.288	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC	605704795	GNCZTBXGLUHKAP-VGHPCWFHSA-N	775.058	11.003	30	50	KKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888088657	KKPBQVCZGOEBOA-VSWMQDILSA-N	629.146	7.178	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCc1ccccn1	888089348	WJVWAXOLLMIJNE-ZFZOTESZSA-N	608.043	5.413	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)N1Cc2ccccc2[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)C1	1875294408	QZVACLZSOBTPEB-XYFQYJLHSA-N	668.687	7.817	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](NC(=O)C2(CC=C)CCCC2)c2ccc3ccccc3c2)c1	1875294564	IZQBUXFBOCPLIM-UMSFTDKQSA-N	656.248	7.598	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1	648503	QOQNXGSQJPORBG-QHCPKHFHSA-N	500.389	5.398	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1	1132138	ZNOJXNMKRIELNN-WTYVLRPYSA-N	513.546	5.122	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	2772160	YDQPDIAAXXLVFS-BVZFJXPGSA-N	560.872	5.662	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1	5918671	CPWXMAVLODQFDH-QHCPKHFHSA-N	566.632	5.217	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6921186	KMXFZRSJMDYPPG-UHFFFAOYSA-N	619.204	17.410	30	50	KKEA	biogenic,in-vitro
COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC	12416363	SUJSHHAROWEXNE-WGDIFIGCSA-N	518.610	5.905	30	50	KKEA	
CCOC(=O)[C@@H](S)Cc1ccc(OC[C@]2(C)CCc3c(C)c(OCc4ccccc4)c(C)c(C)c3O2)cc1	44126503	QZUSUWOXZPFSTN-IUDBTDONSA-N	534.718	6.758	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100559608	YLDRQZWRUAOEIV-NJHZRGNWSA-N	541.091	6.554	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	100669925	OHCQYJFGPKSQHY-OAQYLSRUSA-N	539.779	6.728	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1cc(F)ccc1[N+](=O)[O-]	100670287	IVNGQQTZILYYOI-MUUNZHRXSA-N	558.566	5.323	30	50	KKEA	
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150341450	YUFOZPVITJRTPY-UHFFFAOYSA-N	928.161	10.887	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(COc2ccccc2[N+](=O)[O-])c1	150625500	YIVKNYGSDRLGHB-FWGANANOSA-N	640.689	5.896	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)[C@@H]3CC[C@@]12C	230044916	QZEIDYFAHGMHPU-TWIWCEHXSA-N	510.679	7.998	30	50	KKEA	
COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@H](C)[C@H]3C)C3=C2C(=O)CC(C)(C)C3)cc1	245310398	IWLZYVMXMDAYFU-IXWSHXFHSA-N	534.619	5.355	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609423	PZGGVRFULLAFKR-XDTZLLGZSA-N	892.266	6.216	30	50	KKEA	
COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5C/C(=C\c6ccc(OC)cc6)C(=O)[C@@]5(C)CC[C@H]43)CC2=O)cc1	254520460	FQRTUJCNHYPFII-OPRMCELVSA-N	524.701	7.572	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	4667321	HFFIVKRSILHFDQ-CRQXQDGGSA-N	546.579	6.151	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nc2scc(-c3ccc(F)cc3)c2c1=O	8432619	HKBSHSZALSQZSB-UHFFFAOYSA-N	605.738	7.086	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	8440718	BYXSVDKDONZYMY-DWACAAAGSA-N	505.611	5.035	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	10013631	ACQJMEUNXXSJCC-NGOKVRLYSA-N	512.581	5.843	30	50	KKEA	
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)/N=C(\O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]	14976048	DWEHITNKTMMZBR-RUZDIDTESA-N	639.844	6.439	30	50	KKEA	in-vitro
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	20064641	NFALVVLLDRSVLX-SSEXGKCCSA-N	526.677	6.057	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	22022806	NYOSJKJTZXAPBQ-FQEVSTJZSA-N	501.808	5.447	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1	33353779	BLGRVSHUXLXVHX-WEZXKFLESA-N	572.658	6.040	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(Br)=C/Br	100043311	YCJFSPFBPAMUCR-UPHRSURJSA-N	503.878	6.356	30	50	KKEA	in-vitro
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	100561896	KFSXTXBQKBPDCH-JFCALYOJSA-N	538.084	6.841	30	50	KKEA	
Cc1ccccc1N1C(=O)/C(=C\c2cc(I)cc(I)c2OCc2ccccc2C#N)SC1=S	150389297	JQMNADIRUZZCHT-SSDVNMTOSA-N	694.357	7.061	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F	150413147	CGNINLSWZYXAQP-AREMUKBSSA-N	636.557	8.521	30	50	KKEA	
C=C([C@@H](COCc1ccc(OC)cc1)[C@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831796	MGHXMHWUZNRYSJ-QQOUUSQHSA-N	773.807	9.271	30	50	KKEA	
CCCCCCCCCCCCCCCCN1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@@]2(C)C1=O	253565030	HFSLLZAXTNWAJN-VABLPFGYSA-N	541.820	9.596	30	50	KKEA	
C=CCOCC1(C(=O)N2CCC[C@@]3(NC(=O)c4cc(S(=O)(=O)N(CC=C)c5ccccc5)ccc4Cl)CCC[C@H]23)CCN(C(=O)OC(C)(C)C)CC1	1776005032	YOHZMTWCBTXSJO-AJCPBJRWSA-N	755.378	6.585	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	1446500	AQQWBWMXKIPTTH-DEOSSOPVSA-N	540.597	6.203	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	12416286	MCZIIRXCDILBES-MRDQGFSESA-N	521.038	6.116	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	19770392	QYPCEJDCLIVNLB-VVFBEHOQSA-N	523.629	6.199	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95697019	QKYNDPROJKKCEU-UHFFFAOYSA-N	788.101	10.370	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(Cl)c(Cl)c1	150494817	CEZWFUSDFUFGIB-IPRBCUQGSA-N	753.509	10.948	30	50	KKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O	253396488	BCWBQGSWBSFFIU-IDEIYSCTSA-N	526.541	5.479	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccc(OC)c(OC)c6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349304	NFDPHCVZEIQFJM-UNRZTFNFSA-N	572.874	9.944	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1	263584802	AUQAOGNGMOZTFR-KAECXJSPSA-N	578.617	6.391	30	50	KKEA	biogenic
COc1ccc(CCOc2ccc([C@H]3C4=C(C[C@@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)Nc4c3c(O)nc(=O)n4C)cc2OC)cc1	824668714	AVZVCTAFBUBEAH-VEBGFBIISA-N	730.170	5.230	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2csc(-c3ccccc3)n2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443098	VEZPYXRLDJIIDP-ULOHCXCXSA-N	749.238	6.732	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1	702634	NLSQDGMVKGVXHY-HKBQPEDESA-N	568.714	5.782	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1	861290	FVKCASZTZHJZDS-GPNASLBKSA-N	553.655	5.860	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2772025	AMPMLRVCRRPTHO-YUDQIZAISA-N	523.585	5.399	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(Cl)cc2Cl)cc1	2927263	RBYVTKLESZCTFU-RCRUUEGKSA-N	562.493	7.150	30	50	KKEA	
O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1)c1ccccc1N2	8450852	TYEXOVCCGDDLER-IPBJYNAHSA-N	550.014	7.463	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	16730021	PYNZZLSCOXQBFR-IXCJQBJRSA-N	521.654	6.192	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1	19804550	IDZLJFCXPXKTBB-XMMPIXPASA-N	506.385	6.314	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	85585122	RWKUXQNLWDTSLO-GWQJGLRPSA-O	704.051	10.411	30	50	KKEA	endogenous,in-man
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cc(Br)cc(C(C)(C)C)c2O)C(=O)C1	100291188	NUHITCRRDQLGEP-OAQYLSRUSA-N	519.476	6.311	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	100558942	NTROTUSUXZALSM-AFMDSPMNSA-N	540.454	5.781	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=Nn2c(nc3cc(S(=O)(=O)O)ccc32)[C@@H]1S(=O)(=O)O	100664378	ODSWOIJCXMWVDD-RUZDIDTESA-N	555.763	6.691	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(Br)c2)nc1C	100677202	MMHQBFWGURWTBX-IBGZPJMESA-N	559.413	5.621	30	50	KKEA	
CCCCOc1ccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/Nc4ccc(OCCCC)cc4)C(=O)C(O)=C5C(C)C)c(O)c32)cc1	150346784	UWQQHZABQIGOII-MEDPLMNLSA-N	813.004	11.661	30	50	KKEA	biogenic
Oc1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c(O)c1Br	150351450	TXUNGPOIRBGQIR-PGGKNCGUSA-N	614.031	6.786	30	50	KKEA	
CCCCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccc(CCCC)cc4)c4c3C(=O)c3ccccc3C4=O)cc2)cc1	150390153	YGZFXBMPDVDMJH-UHFFFAOYSA-N	663.858	11.419	30	50	KKEA	
CCCCCCCCCCCCNC(=O)c1cc(Sc2nnc(CCCCCCCCC)n2-c2ccccc2)c2ccccc2c1O	150390470	OTVFKFRGHVZGSY-UHFFFAOYSA-N	656.981	11.221	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1	150435833	WILFOJKZRHUJRB-KFLIVHAJSA-N	650.709	6.680	30	50	KKEA	
N#C[C@]1(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2cccc3ccccc23)[C@@H](C(=O)c2cccc3ccccc23)[C@@H]1c1ccc(Cl)cc1	150493482	XAIHNXGCVPUQQY-WPWWRBIVSA-N	737.126	12.073	30	50	KKEA	
C=C([C@@H](COCc1ccc(OC)cc1)[C@@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831794	MGHXMHWUZNRYSJ-VWDNHZJVSA-N	773.807	9.271	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCC	209106554	OKDHBEDQKMJTGE-WJOKGBTCSA-N	540.870	9.616	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253499691	MIROITGPMGDCGI-IIOBYBLCSA-N	526.802	8.139	30	50	KKEA	biogenic
C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O	725419186	BCWBQGSWBSFFIU-ODDBZWQPSA-N	526.541	5.479	30	50	KKEA	
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@H]2c2cccnc2)cc(OC)c1OC	718115	PCEKRTASLDKZSE-GJBXTBEHSA-N	575.665	6.630	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	2758037	NRQPIDDNLYAGFL-ACSYHNTCSA-N	594.491	6.691	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925464	OHCIXQKIBLKSTK-PZGXJGMVSA-N	543.019	6.396	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3cccs3)CC2=O)N1	20568839	PHSLRZRIHKCIII-OWOAZTCBSA-N	507.652	5.619	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1	59844547	IMODBXUNSJNCNZ-NSYGIPOTSA-N	556.453	5.485	30	50	KKEA	
COc1ccc(-c2ccc(OC(=O)[C@@](F)(C(F)(F)F)C(F)(F)N3C(F)(F)C(F)(F)OC(F)(F)C3(F)F)cc2)cc1	97977031	GNPPCYCTGOKFDU-OAHLLOKOSA-N	607.294	6.834	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100576029	XUIBTJBRFNDSGY-FWUCURJTSA-N	588.100	6.600	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	100583187	SRYLEGMTEXHHEF-ICUZJZPDSA-N	558.900	6.814	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	100669927	OHCQYJFGPKSQHY-NRFANRHFSA-N	539.779	6.728	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(Br)cc2)cc1	100674895	UXDPNWRDWCNIHB-DEOSSOPVSA-N	627.557	6.989	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2cccc(OC)c2)cc1	100675312	GQABLEPHWICNLH-VWLOTQADSA-N	578.687	6.235	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	150345059	FQZQXPXKJFOAGE-KQKURGKFSA-N	867.152	9.285	30	50	KKEA	in-vitro
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c(OC)c(OCC)c1	150473197	ZOGWNZFMTIWZLA-WRONEBCDSA-N	644.559	5.815	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150479716	IPCQOUJRKRXLAC-QJWGWKRISA-N	640.571	6.721	30	50	KKEA	
CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	253529400	ZKFLIWXGUCCLTR-YTUYETIWSA-N	693.842	7.149	30	50	KKEA	biogenic
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(OC)c2)sc2c1CCCC2	1422958	DIONAVCOIWARDS-QHCPKHFHSA-N	506.624	5.029	30	50	KKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc34)c2C#N)C1	2735727	FTFZQGOJWISNKH-HXUWFJFHSA-N	572.572	8.699	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	2926688	AQRKGYDGYZKOAM-KDYSTLNUSA-N	525.114	6.064	30	50	KKEA	
Nc1ccc(Oc2c(F)c(F)c(Oc3c(F)c(F)c(Oc4ccc(N)cc4)c(F)c3F)c(F)c2F)cc1	3206933	IKRREMZILFDNEP-UHFFFAOYSA-N	528.355	7.341	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2OC)cc1	4064407	ZWDJBEVMVWMRJZ-CBZJRKILSA-N	505.412	6.446	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4112012	WVUNPFLTSNCLQZ-QABMSTFYSA-N	528.048	6.844	30	50	KKEA	
CCCCCN[P+](NCCCC)(NCCCCC)N(CCCCC)[P+](NCCCCC)(NCCCCC)NCCCCC	4551984	SESJTDULFOKXMM-UHFFFAOYSA-N	650.019	10.123	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1	33353782	BLGRVSHUXLXVHX-MQFAKOPTSA-N	572.658	6.040	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC	59432137	HBXWUCXDUUJDRB-UHFFFAOYSA-N	522.987	13.526	30	50	KKEA	
FC(F)([C@@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)Cl)[C@@](F)(Cl)Br	95676956	QJQQQFAGKHFLNC-XRPSZYIASA-N	553.666	6.467	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(N/N=C\c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	102298401	NDSRRVVGEFJXDA-SXBRIOAWSA-N	538.737	6.359	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1nc(Cl)nc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1	150365824	CBCNBGCPSUHKHN-UHFFFAOYSA-N	867.747	10.321	30	50	KKEA	
C#Cc1cccc(N2C(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc6c(c5)C(=O)N(c5cccc(C#C)c5)C6=O)cc4)cc3C2=O)c1	150402735	UYUHTWJBRHUFSL-UHFFFAOYSA-N	656.606	5.689	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)ccc1OCc1ccccc1	150435669	GSOBFAFMGBUVGA-QXCFGMLZSA-N	636.701	7.363	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253504199	BALGDULYYHOAJB-URKLXEPMSA-N	638.955	9.290	30	50	KKEA	biogenic
C=CCOC[C@@]1(C(=O)N2CCc3ccccc3[C@H]2CNC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccccc3)ccc2Cl)CCCN(C(=O)OC(C)(C)C)C1	1776004882	POQHXZOWYHPIKS-PDGFCRNHSA-N	777.384	6.797	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	666875	VORFRMQJWVHXOW-NGQVCNFZSA-N	509.602	5.548	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccc(Cl)cc3)s1)C(=O)C[C@@H]2c1ccccc1	1445905	CEVWNRSHUOREEW-LJQANCHMSA-N	510.084	6.648	30	50	KKEA	
C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	2867123	JXGHKPGVBBHRQM-UHFFFAOYSA-N	508.406	5.130	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1	3629167	ONAYFLBFDMXOEG-WDDWZANVSA-N	572.608	5.492	30	50	KKEA	
COc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)cc1CSc1nc(C)cc(C(F)F)n1	20353471	BJIGISHLRPPCCI-KBKYJPHKSA-N	508.019	5.997	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1Br	100134671	RGULMUQYYYLYQO-NKQBKRSGSA-N	582.491	5.550	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100669788	DGPJKCJCQMCTMP-PPHZAIPVSA-N	536.981	7.359	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	100674271	JEFJLNZUTHDFDW-HXUWFJFHSA-N	530.850	5.478	30	50	KKEA	
O=C(NC(=S)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1ccccc1Br	150403248	VEAQFYWSFBMCOR-UHFFFAOYSA-N	685.256	7.634	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1	150662963	UEJHZXGGYAISSA-KJYTXNCISA-N	669.096	6.895	30	50	KKEA	
O=C1OS(=O)(=O)c2cc3c(cc21)[C@@H]1[C@H]([C@@H]2[C@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	254734308	BQRVEIVYDIPWIB-LJSMQRNXSA-N	779.778	8.650	30	50	KKEA	
C=C(C)COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)ccc1OC	409415551	ORWLDVMOQWYXHW-NRFANRHFSA-N	528.557	5.882	30	50	KKEA	biogenic
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1OCCc1ccc2c(c1)CCO2	824739459	PUUCRYVHVRGFFN-RTXMQXSCSA-N	685.133	5.059	30	50	KKEA	biogenic
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	2775481	MUSRLJGAPTWXKT-DEOSSOPVSA-N	510.974	5.474	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4065782	KRTVRUGUIIJDLW-OOWIMERYSA-N	523.629	6.199	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1	4531504	IEWBOEQRYQJVCO-LEYWGUNPSA-N	658.578	7.742	30	50	KKEA	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl	59776014	AIVABVBCSBESMC-UHFFFAOYSA-N	570.886	5.102	30	50	KKEA	
N#Cc1ccc(C#N)c2cc(/C=C\c3ccc(/C=C\c4ccc5c(C#N)ccc(C#N)c5c4)c(Br)c3)ccc12	101144554	JDSKAINDZBCROD-RYIZOSEPSA-N	561.442	8.583	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150343722	IVWMVBZXKIOILW-PGIPBFRLSA-N	648.106	6.689	30	50	KKEA	
CCCCN(CCCC)c1nc(N/N=C/c2ccc(/C=N/Nc3nc(Nc4ccc([N+](=O)[O-])cc4)nc(N(CCCC)CCCC)n3)cc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1	150436504	AMRVMSSCDMMCMS-ICLFYWGNSA-N	847.002	9.065	30	50	KKEA	
CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533677	PLKXUFTWZZOUBY-LEINHSHMSA-N	500.680	5.143	30	50	KKEA	biogenic
C[C@H]1CC(=O)C=C2CC[C@@H]3[C@H]4CC/C(=N\N=C5/CC[C@@H]6[C@@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@@H]7CC[C@]56C)[C@@]4(C)CC[C@H]3[C@]21C	261490469	SUDAZYBPONYEQT-WSKLADGRSA-N	596.900	9.339	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443349	JSTRCFFDULILDE-GVCWYFOZSA-N	667.111	5.003	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	672207	VDEXYJKJBSNKFV-INJOXJOKSA-N	531.656	7.340	30	50	KKEA	
Cc1cc(C(F)F)nc(SCc2ccc(CSc3nc(C(F)F)cc(C)c3C#N)cc2)c1C#N	2783640	PLKWMEBCZZQMIX-UHFFFAOYSA-N	502.562	7.297	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2927162	YZGUKALYVHZALZ-XHCCPWGMSA-N	510.461	7.231	30	50	KKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2ccc(Br)cc2Br)n1	4046381	JULBDLMYPIXGJP-UHFFFAOYSA-N	559.327	7.174	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2F)cc1C	5355392	HNOMQTASAGKFLZ-QFIPXVFZSA-N	538.597	5.647	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	19848615	FNOWZTMNFWPNII-SSOJOUAXSA-N	512.002	5.291	30	50	KKEA	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	32792520	RRVPPYNAZJRZFR-VYOBOKEXSA-O	761.099	11.800	30	50	KKEA	endogenous,investigational
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C	68250550	SADXACCFNXBCFY-IYNHSRRRSA-N	583.092	6.465	30	50	KKEA	in-vitro
COc1cc([C@@H]2C(C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	100672644	SZAGTLKGCFOYRK-SSEXGKCCSA-N	637.129	5.245	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	100677322	PZSDRSUZAMPJOF-HSZRJFAPSA-N	548.636	6.322	30	50	KKEA	
CCCCCCCCCCCCS(=O)(=O)CCCCCCS(=O)(=O)CCCCCCCCCCCC	101020172	APXPMFAKHJGLLN-UHFFFAOYSA-N	550.956	9.218	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	101128358	RGKSTJBSTKZPIO-KMBIYUNPSA-N	581.477	5.540	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	150384791	DENDCZBQFBGATG-GVXSCFBNSA-N	628.644	6.433	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCCC(C)C	150424939	DLLDVSBPYIPKPC-UWUYKNAISA-N	721.901	8.757	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCCCCCC)c(OC)c2)nc1C	150432941	JKPRQEZJPPJMGG-PMERELPUSA-N	662.805	7.724	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C/c5ccc(OC)c(OC)c5)CC[C@]4(C)[C@H]3CC[C@]12C	253499414	GOSYUKPWUIGIFO-OCKXOFSYSA-N	576.862	9.958	30	50	KKEA	biogenic
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)(c2ccccc2)CCO1	253505880	NOHWWZMHQYUGPB-KZILZTNPSA-N	675.863	5.354	30	50	KKEA	biogenic
CC(C)Cc1ccc([C@H](C)C(=O)N=C2C=CC(=[S@](=O)(O)c3ccc(NC(=O)[C@H](C)c4ccc(CC(C)C)cc4)cc3)C=C2)cc1	334158577	VUTVCSTWCKNGGB-IZLXSDGUSA-N	624.847	8.012	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2926107	NHOYONUDLMVMLP-MNNSJKJDSA-N	548.466	6.977	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1	9934351	LRZCVOJQSGBSRK-CAQRMWTPSA-N	524.661	7.185	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(Cl)cc2)cc1	100674845	WKQREQVNUGDQQH-XMMPIXPASA-N	583.106	6.880	30	50	KKEA	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(/C=N/N(c3ccccc3)c3ccccc3)cc2)cc1	150444039	DKBBOVHILZGXDZ-IAVYKXAXSA-N	660.774	9.188	30	50	KKEA	
CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O/N=c1/oc2cc3c(cc2c(C)c1Cc1ccccc1)CCC1(CCCCC1)O3	150446306	ADNAFXATXUDINT-KAVZPQNDSA-N	642.818	7.174	30	50	KKEA	
COc1cc(/C=C2\CC/C(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)C2=O)cc(I)c1OCc1ccccc1	150480957	DSFPGCXIMBYMES-DPCVLPDWSA-N	784.428	8.901	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	245229375	WBRFQFHUEUBXFN-RDCWZDOOSA-N	598.526	7.724	30	50	KKEA	
Oc1c(Br)cc(Br)cc1C=Nc1c(-c2ccc3ccccc3c2)nc2ccccn12	252441298	NPHVEVGEIMGNJA-UHFFFAOYSA-N	521.212	7.136	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253502096	BTKOBXLKOUNJAZ-CABXOIHQSA-N	602.900	9.270	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533920	UOROQCUKQLETSA-XHHDNOKHSA-N	577.722	5.072	30	50	KKEA	biogenic
C[C@H](OC(=O)c1ccccc1)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CC[C@@H](OC(=O)c2ccccc2)C[C@H]1CC3	254296004	WDFQMBJDBZUZNP-LGOQWOPKSA-N	540.700	7.360	30	50	KKEA	
CCCCCCCC/N=C1\N=C2C(C)=CC=CN2C(=O)\C1=C/c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158438	NYZVFFUYCRZXLJ-HNMIELQASA-N	548.756	5.201	30	50	KKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O	725419187	BCWBQGSWBSFFIU-WMPMWDHYSA-N	526.541	5.479	30	50	KKEA	
C=CCOC[C@]1(C(=O)N2CCc3ccccc3[C@H]2CNC(=O)c2cc(S(=O)(=O)N(CC=C)c3ccccc3)ccc2Cl)CCCN(C(=O)OC(C)(C)C)C1	1776004880	POQHXZOWYHPIKS-ABJZOGFOSA-N	777.384	6.797	30	50	KKEA	
CC(C)(C)c1cc(C=O)c(O)c(/C=N/N2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)c1	2325809681	WZEVYPQHCIBALF-MHDJOFBISA-N	534.568	5.801	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	2955238	TZFCROAPNSESAL-VWLOTQADSA-N	542.426	5.056	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	10013535	XJYVXSLJLMUDSF-OLILMLBXSA-N	512.581	5.843	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2ccccc2Cl)nsc1SCC(=O)Nc1ccccc1Cl	12375644	LGCAXRLCWXKQBN-UHFFFAOYSA-N	509.465	5.783	30	50	KKEA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1	95618351	FVGANPIKNNCIKX-UHFFFAOYSA-O	749.909	6.055	30	50	KKEA	endogenous,world
Ic1ccc(-c2nc(-c3ccc(C#Cc4ccccc4)cc3)c(-c3ccc(C#Cc4ccccc4)cc3)[nH]2)cc1	100464069	QPTFQSFOEVFBCS-UHFFFAOYSA-N	622.509	8.815	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100551070	RMQWLSHWSJRQQQ-OOOSNSGVSA-N	567.682	6.468	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150461184	MCJRIDKPEDKFFD-HWTUVFLMSA-N	696.678	8.656	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150466148	MXAJRSUWDWHJCK-VXJPNWOUSA-N	645.778	7.488	30	50	KKEA	
CCCCCCCCCC/C=C/CCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O	150492772	PZHJQLHKUROTRN-UWHSVAFCSA-N	708.558	10.989	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	150567315	VJLLLMIZEJJZTE-VNMHCIGMSA-N	700.055	7.387	30	50	KKEA	
O=[N+]([O-])c1ccc(N/N=C2\c3ccc(cc3)CCCC3CCC(CC3)CC[C@@H]2[C@@]2(NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCCC3CCC(CCCc4ccc2cc4)CC3)c([N+](=O)[O-])c1	159754056	XLFJBRNZJOBDJA-DKSFMSKFSA-N	901.078	12.500	30	50	KKEA	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]2CC[C@]13C	257348690	HZLYNDPBZTUNLK-NSEBSNGPSA-N	520.798	8.711	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1	888090803	VOBDBVXMMCXYIN-YQMKQJDLSA-N	694.133	5.985	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017239	GRFIVKNMBYJVFU-VNSXYYLWSA-N	794.146	7.604	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)c1	2794863	BQYKCNDOPDLRMM-UHFFFAOYSA-N	559.735	9.365	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1C	9994093	UGEDZZPHQOPNKL-OAQYLSRUSA-N	522.554	5.033	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccc(OC)cc1	18172570	NTILTAXXHDKBHE-INJOXJOKSA-N	508.662	7.485	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1	18180905	KNYOBDIQBQFVLJ-JCOAXYOVSA-N	526.633	6.331	30	50	KKEA	
N#Cc1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nsc1SCC(=O)NC12CC3CC(CC(C3)C1)C2	33355139	LRHGUHPMUPHQCL-UHFFFAOYSA-N	556.823	5.369	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	59844595	UPLMTDUXUSLCSR-QUGAMOGWSA-N	544.431	5.663	30	50	KKEA	
CC(C)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671268	VDLOMMAXELCHDN-UHFFFAOYSA-N	506.196	6.547	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(Br)c2)cc1	100680276	JFXWOLRYZGRNCK-JOCHJYFZSA-N	599.503	6.353	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	118918062	RYYYEQDZTJMHCQ-XISGTKFRSA-N	500.808	9.884	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457410	GOTFXUMMRMZYHF-QJGFIUGVSA-N	641.771	6.744	30	50	KKEA	
C#CCOc1c(I)cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc1I	150618785	YBSTWPGSORMJLM-PDGQHHTCSA-N	646.313	5.380	30	50	KKEA	
CCCCCCCCCCCC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	169807929	LNDJHRZUMNSRAV-UHFFFAOYSA-M	591.424	8.742	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	253387661	RZXBGWPMHWRIBW-NNVHXDDVSA-N	875.412	6.040	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253499697	MISRCEKKHJVMIX-VLNPBSBRSA-N	574.718	5.504	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525085	NCLKUEFDBFUEAL-MTWQDKRISA-N	541.216	10.554	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	1857801111	TWJCNVOIEMSYGV-XLWIXEGGSA-N	572.878	8.431	30	50	KKEA	
CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)c1	2108686	CIUFHWNCZRGGPU-GOSISDBHSA-N	540.714	6.874	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2758148	VQAMBHNCYNEJJJ-SYBRLPANSA-N	583.750	6.932	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2758186	RVNURXVXVQTPBP-SSOJOUAXSA-N	500.422	6.317	30	50	KKEA	
O=C1N/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cc(Cl)ccc1Cl	6142425	QRRWGRPMSKYHMA-DUVZWTOYSA-N	512.340	6.436	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cnc3ccccc3n2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	18128208	ONYGMHGHIJVWRP-URAOTHONSA-N	501.590	5.334	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	33355157	PMUDFSVPVBNISF-RBTNQOKQSA-N	532.562	6.714	30	50	KKEA	
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	80546146	LJGMGXXCKVFFIS-IATSNXCDSA-N	540.917	11.080	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCOc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](O)[C@H]1O	97950605	TUSVARJTIAGHBZ-NAFPVWBESA-N	852.086	9.146	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1	100650161	RWWBTZIYKAIXBO-OAQYLSRUSA-N	534.376	6.106	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150349722	GELIGHKGWPOTMD-WRGVRERRSA-N	640.571	6.721	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1	150435586	PMSLSEYZZZLOFU-BPBRYWPMSA-N	741.891	8.911	30	50	KKEA	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCC)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441084	DUDUQJDKARDUEM-ZOLRSQNJSA-N	523.714	5.812	30	50	KKEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CON=C3C=C[C@@]4(C)C(=C3)CC[C@@H]3[C@@H]4CC[C@@]4(C)[C@H]3CC[C@]4(C)O)c2c1	253533599	OAYWHZMJOWQING-BSGYOONSSA-N	589.733	5.396	30	50	KKEA	biogenic
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253609452	RMLFYKFCGMSLTB-NQTLVFTDSA-N	568.971	11.861	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccc(OC)c(OC)c6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257349303	NFDPHCVZEIQFJM-ILQIHHBCSA-N	572.874	9.944	30	50	KKEA	
COc1ccc(OC)c(C(=O)C2=Cc3c(OC)c(OC)c4c(ccc5cc(OC)c(OC)cc54)c3CCN2C)c1	263585511	JMVWKJJEWWPYAL-UHFFFAOYSA-N	543.616	5.756	30	50	KKEA	biogenic
CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	1775953610	FELYAZAWTURXNF-CCZJMUPYSA-N	867.127	6.150	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)N2C[C@H](NC(=O)C3(CC=C)CCCC3)CC3(CCC3)C2)ccc1Cl	1875294432	RSFJOVVXKUJCIQ-AREMUKBSSA-N	678.217	7.378	30	50	KKEA	
CN(C)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	718111	UGZFCRYLVXODPS-JCOAXYOVSA-N	544.051	6.171	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OCc1ccccc1	781362	WERTVQKMNOZOJA-FWUCURJTSA-N	539.628	5.817	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)nc2scc(-c3ccccc3)c2c1=O	2679176	OCRBHFKPQAGCDD-UHFFFAOYSA-N	590.568	7.456	30	50	KKEA	
Cc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4cccc(OCC(C)C)c4)nc4ccccc34)c2C#N)cc1	2789258	NJDLDXHJFXRGDY-UHFFFAOYSA-N	531.681	8.406	30	50	KKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1	3169825	IXDRVGQOGKRPBB-UHFFFAOYSA-N	568.418	7.799	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1	97971031	WODWWEJGNSZMCJ-YTTGMZPUSA-N	582.741	6.172	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S	100838908	MLWZFYBHYVKLFU-OFWBYEQRSA-N	585.770	8.429	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150482913	XRYRFNCECYHCES-TXTDGAROSA-N	647.750	6.792	30	50	KKEA	
C=C(C)[C@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12	253502583	LXCNPSDULNZQOW-OPORZINQSA-N	572.874	9.262	30	50	KKEA	biogenic,in-vitro
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]14C)[N+](C)(C)CC3)OCO2	254291485	CDHUCXPFLWLMDT-WUFTYYTLSA-N	550.760	5.997	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	261527202	WDZCUPBHRAEYDL-QFWJEWEWSA-N	877.045	5.648	30	50	KKEA	world
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C1=O)cn2C	263585460	IXSWSOCFASCZQB-YCIJSJTNSA-N	539.540	5.024	30	50	KKEA	biogenic
COCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=NC(=O)c2ccccc2)nc1O	642880841	IAFVTVZPQIFRAU-NXPFYNPLSA-N	908.002	7.946	30	50	KKEA	
N#Cc1c(NC(=O)c2ccccc2OC(F)(F)F)n(CCc2ccccc2)c2nc3ccccc3nc12	1875287793	ZSAFSUQUMWMAFP-UHFFFAOYSA-N	501.468	5.850	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	1118966	GMADZTYVWKIUNM-AWEZNQCLSA-N	523.968	5.358	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	1201371	QAFILSKSPCGJCJ-BVZFJXPGSA-N	540.454	5.724	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2105902	VTNLXEFHPNNNID-RUZDIDTESA-N	560.872	6.221	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccccc1O	2857719	OVTWRQOJDCEIJM-INIZCTEOSA-N	507.685	5.652	30	50	KKEA	
CCCCN[P+](NCCCC)(NCCCC)N(CCCC)[P+](NCCCC)(NCCCC)NCCCC	4551983	UZYKKEFHLNUSGX-UHFFFAOYSA-N	565.857	7.782	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@H]2c2ccc(OC)cc2)nc1C	5919043	SEYWPCVNTXMGIB-XMMPIXPASA-N	562.644	5.683	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1	9777726	RYMGNYYRSYEQJK-NGQVCNFZSA-N	532.681	5.483	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1cccc(Cl)c1	14944857	HEEVFTSCLNCCOL-YPCDYVTLSA-N	506.023	6.112	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	33358270	WDPILYSGVHPNHE-XRHLQHRESA-N	620.993	6.778	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	40165434	BPLYVSYSBPLDOA-WVILEFPPSA-N	652.146	12.908	30	50	KKEA	endogenous,in-man
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	100564876	BYWFUOMQBBBQDB-JHOBJCJYSA-N	602.525	6.701	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)c1cc(Br)c2ccccc2c1O	100725393	MREJAXPGNOJWDP-UHFFFAOYSA-N	518.580	9.299	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	230126512	URNFQEMZFRRMRL-UKOABYEESA-N	625.718	5.997	30	50	KKEA	
C=CCOc1ccc([C@]2(O)NC(=S)N[C@@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@]2(O)C(F)(F)F)cc1	238899405	GHXXSKXJBNWWDS-MDNUFGMLSA-N	559.393	5.476	30	50	KKEA	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1	253505653	XOHVXTSZCPGRLC-NKVOBILMSA-N	742.777	5.323	30	50	KKEA	
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@]2(C)C(=O)[C@@H](OC(C)=O)[C@H]2[C@H](C)C(=O)C=C[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)O	253530014	MDFZYGLOIJNNRM-OAJDADRGSA-N	568.707	5.400	30	50	KKEA	biogenic,in-vitro
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC/C2=C\COC(c1ccccc1)(c1ccccc1)c1ccccc1	257356707	JTPYMYRQUZIMRF-SKRPOAHSSA-N	570.773	8.200	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCCC(=O)Nc2ccc(NC(C)=O)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595863	HUEWUCMRFWSMCZ-HNAARTIWSA-N	736.174	5.084	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(-c5ccccn5)n4)cc3)C[C@@H]1C)C2=O	888089820	KFFCUMFKMZGPDW-WNNBVUDTSA-N	557.994	5.123	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016282	ISKUBHYPLQMTBH-HVZYPQNVSA-N	943.099	8.954	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccccc2Br)cc1	2757398	KXTTZSSOKLPDHU-WVXBCFDCSA-N	572.499	6.605	30	50	KKEA	
Brc1cc(Cc2cc(Br)c(OC[C@@H]3CO3)c(Br)c2)cc(Br)c1OC[C@@H]1CO1	4552100	GUGHYOFMFMXUQO-STQMWFEESA-N	627.949	5.883	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(Cl)cc2)cc1C	5919752	PULSUVPUEGLVNU-JOCHJYFZSA-N	553.036	5.938	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)ccc1OC(C)C	9280135	SRRBUSGIVCPCQF-DEOSSOPVSA-N	521.411	5.718	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12411738	DTXWFMNSSCGRDQ-PBBNMVCDSA-N	529.681	6.734	30	50	KKEA	
CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1	18084717	FBBRWHOHGKSLDK-RWRHWQIFSA-N	510.663	6.153	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC	19880859	UOHFJEFUHCRUBD-WINIVTDRSA-N	522.041	6.205	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\[C@@]2(O)[C@H](OCOC)[C@H]3CC[C@@]2(/C=C\Sc2ccccc2)C3(C)C)COC(C)(C)O1	102319430	JJRWACDEUNUKAU-TVVKFTCFSA-N	636.851	7.307	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl	150384838	PERNMKXXDXLODB-UCGXPXSYSA-N	641.042	6.114	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	169817185	SICLCWOSNZLPCB-UHFFFAOYSA-N	588.179	10.598	30	50	KKEA	
Cc1c(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c2ccccc2n1CC(=O)NCc1ccco1	225386001	HZVQKFRSLCVVSY-SZWOAXKJSA-N	519.026	5.746	30	50	KKEA	
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@H](n4cnc5c(O)nc(NC(=O)C(C)C)nc54)O[C@H]3CO)O2)c(=O)nc1O	253496351	LZKPMFUJTWJVFX-NABYECMESA-N	995.660	6.363	30	50	KKEA	
CCc1ccccc1NC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	254484763	IZDYRXBFTDBGQL-CJACRIGYSA-N	772.892	5.062	30	50	KKEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492311	VPZQQMZIGOADDZ-PKXFSCANSA-N	527.709	5.526	30	50	KKEA	
COc1c(Cl)cc(Cl)cc1/C=N/N1C(=O)c2ccc([N+](=O)[O-])cc2N[C@H]1c1cc(Cl)cc(Cl)c1OC	2192754	DSPBPEGWQSYELX-NYSBMRNASA-N	570.216	6.826	30	50	KKEA	
Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2sc3c(c2C#N)CCCC3)C(Cl)(Cl)Cl)c1	2706793	DQSNGYQSAYNTIH-SFHVURJKSA-N	501.892	5.220	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1	4065059	OKXGTSMGTRALDT-QCBOHVIISA-N	532.640	7.262	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	97950919	UTTKBDNOVKGEIG-HSZRJFAPSA-N	553.040	7.885	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl	100726778	NZDWLQLWHPQVIU-DEOSSOPVSA-N	567.067	8.275	30	50	KKEA	
COC(=O)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1	118918935	WFZXXMUJJKQVLZ-ZCDHREBSSA-N	535.681	5.241	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	150371629	GZZYBPSYMRMTJW-KKVUYCJZSA-N	997.669	21.218	30	50	KKEA	endogenous,in-man
CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1	150382332	DAKGYNXZJJIWPH-DIENZIEHSA-N	620.294	6.862	30	50	KKEA	
Fc1c(F)c(F)c(C2=c3cc4c(cc3-c3ccccc32)=C(c2c(F)c(F)c(F)c(F)c2F)c2ccccc2-4)c(F)c1F	215868294	OXAQTDQMTJVZOI-UHFFFAOYSA-N	584.412	7.533	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(O)c(OC)c2)cc1	2757867	YWVFSGMVALMWGX-GTYOFVGBSA-N	555.627	5.393	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)cc1	4261104	SXLYVUYIVHRNHS-AJBULDERSA-N	522.630	5.739	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2ccc(C(C)C)cc2)nc1C	5355199	YDKOQKYKPZFLPB-XMMPIXPASA-N	548.661	6.242	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1C	9993925	QMIOODYBGIHBCD-DEOSSOPVSA-N	521.411	5.720	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)sc2c1CCCC2	12413850	USWMGVPZGTUSOH-XMMPIXPASA-N	524.708	6.108	30	50	KKEA	
O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1	33355424	YAMUEKACRHGQCZ-YERBRMDYSA-N	530.241	6.726	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	85560828	PUDHBQQGURLBGJ-IVFHWKNFSA-O	783.105	11.908	30	50	KKEA	endogenous,in-man
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(CC)cc2)nc1C	97967068	LLKGDUXEAYJESP-MUUNZHRXSA-N	596.705	6.861	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2OCc2ccccc2)cc1	100572032	LZLPVLHJCAXHIX-LUPQGNFSSA-N	615.726	7.258	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	100726536	LPVUQTJCRSXGQI-XMMPIXPASA-N	551.068	8.575	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	150567056	SKWFYHADBYFCMH-DSSVUWSHSA-N	780.958	11.743	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]12C	257359348	ZSGQVYLOLWOUMN-YWXAMTPXSA-N	506.771	8.465	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OCc1ccccc1	781360	WERTVQKMNOZOJA-IPBJYNAHSA-N	539.628	5.817	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(O)c(Br)c1	832954	RRYQUVGGTRXHEV-UHFFFAOYSA-N	524.249	6.317	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1	1111139	ZBHHUQMYGXTWTB-URAOTHONSA-N	542.607	5.852	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O	4111809	QNVFHGUPXPJLHQ-DWACAAAGSA-N	503.595	5.324	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCCCCCCCCCC	71788536	QEHCYTDFERPPPU-KDXMTYKHSA-N	597.066	12.904	30	50	KKEA	in-vitro
Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1	100057121	XBEQSQDCBSKCHJ-UHFFFAOYSA-N	517.408	6.732	30	50	KKEA	investigational
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	100650290	HCNCCZSHZRIWIN-VWLOTQADSA-N	537.502	5.933	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100677248	VZBJISYNXUODGK-DEOSSOPVSA-N	582.650	6.046	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100691566	OBBARAORXXPLLL-WINIVTDRSA-N	572.123	6.111	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C	150424594	XJUWVZQRZBIWQF-NNZNMFTDSA-N	689.831	7.743	30	50	KKEA	
N#C[C@]1(c2ccccc2)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	150493409	NYIVALUOJXSCJK-TXTSNRKZSA-N	671.451	10.420	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O	150521588	HBMNNYDGLOJVEF-IJAHGLKVSA-N	641.717	6.012	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	169617775	LGSLFLGFTDVEAZ-AKVABIHCSA-N	614.533	6.187	30	50	KKEA	
Oc1ccc(/N=N/c2ccc(Br)cc2)cc1B1OB(c2cc(/N=N/c3ccc(Br)cc3)ccc2O)OB(c2cc(/N=N/c3ccc(Br)cc3)ccc2O)O1	169816448	JXSXPWUPNSYUML-IAXGRCEVSA-N	908.772	9.887	30	50	KKEA	
C=CCOc1ccc([C@]2(O)NC(=O)N[C@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@@]2(O)C(F)(F)F)cc1	170623714	OJSSTAMJXQUXKD-AKIFATBCSA-N	543.325	5.311	30	50	KKEA	
O=S(=O)(c1ccc(N=Cc2cccc(Br)c2)cc1)c1ccc(N=Cc2cccc(Br)c2)cc1	254441404	ZFOJDVDBEWADQQ-UHFFFAOYSA-N	582.317	7.546	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(Oc2ncccn2)c1	888089763	GGEAXUUBIYQION-JUMZHAFNSA-N	595.004	5.021	30	50	KKEA	
C=CCN(CC=C)C(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O	2811185	PFVWYJHYXMSQEB-UHFFFAOYSA-N	560.862	5.249	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)ccc1O	9020048	NGHCOGBSJPOTSZ-NDEPHWFRSA-N	531.605	5.293	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100732408	PNMHLOUFUSRSFJ-AWHRAJPHSA-N	625.718	5.997	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(C)c2)SC1=S	100838577	XRCDKYDLGADQAB-OOAXWGSJSA-N	533.763	7.808	30	50	KKEA	
NC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150350228	YLJKMIXDTZLFEB-MDZRLIFHSA-N	661.105	6.182	30	50	KKEA	
O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)N(C1CCCCC1)C1CCCCC1)C(F)(F)F	150391286	SQMUKKMIHYZRSE-MUUNZHRXSA-N	682.684	9.083	30	50	KKEA	
CCCCCCCC[C@H]1[C@@H](CCCCCC)CC[C@@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)[C@@H]1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1	238791338	GRQBQBFHMNSGNT-FWVCUEOWSA-N	861.258	14.992	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	239297084	DSOCIAZTFLTVEI-KGFIZIGJSA-N	825.208	10.556	30	50	KKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C	252695376	ZATVJUKEEGPYDP-XVEYWGTHSA-N	529.677	5.252	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCc1ccc(-c2ccccc2)cc1	1501016268	ARDSEHFOHOBGPW-PSXMRANNSA-O	690.879	8.672	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525081	FAIXXHWUFODNRO-HQJFLXGMSA-N	526.915	10.915	30	50	KKEA	
C[C@@H](/N=c1/scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	1875320170	JRRSXAADVGMDRS-LGBQUOJDSA-N	661.340	8.532	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	797895	UWNSODAXIAXQBH-DEOSSOPVSA-N	546.963	5.577	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc(OC)ccc2OC)sc2c1CCCC2	1422458	CYKJNOYVZRTFEJ-VWLOTQADSA-N	564.704	5.673	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cn(Cc2ccc(Cl)cc2)c2ccccc12	1661685	OREQNSPAFLLDAI-MGBGTMOVSA-N	517.072	8.806	30	50	KKEA	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)c2ccccc2N[C@@H]1c1cc(Br)ccc1OCC#C	2747096	ATSFDJGIVLJOSN-FLANDWEYSA-N	593.275	5.836	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	2758039	NRQPIDDNLYAGFL-AFJIDDCJSA-N	594.491	6.691	30	50	KKEA	
COc1ccc(OCc2cc([C@@H]3C(C(=O)Nc4cc(C)ccn4)=C(C)NC4=C3C(=O)CCC4)ccc2OC)cc1	8450309	QGZMEUWKCPAVQP-SSEXGKCCSA-N	539.632	5.593	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	59844593	UPLMTDUXUSLCSR-WGDIFIGCSA-N	544.431	5.663	30	50	KKEA	
Brc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1	68572919	CHCDXQCAPZUEDT-TURZUDJPSA-N	530.430	5.387	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1	97966866	CKCDOWLWXQZWIN-UMSFTDKQSA-N	582.656	7.540	30	50	KKEA	
CCCCCCCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCCCCCCC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	100013559	YFGMQDNQVFJKTR-UHFFFAOYSA-N	614.786	8.684	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	100677239	MVAGHKDWIGXSRX-RUZDIDTESA-N	572.614	6.651	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	100677331	VAJBLVZBNBVMHC-QHCPKHFHSA-N	534.609	6.148	30	50	KKEA	
CCCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1	103008816	PXRBTDRCRUGDFB-KTMFPKCZSA-N	522.711	6.864	30	50	KKEA	
CCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3)c2)C1=O	150495608	JNQUOOMSBMKUTE-DEOSSOPVSA-N	710.574	11.213	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2cccc3ccccc23)[C@H](C(=O)c2cccc3ccccc23)[C@H]1c1ccc(C)cc1	245228836	GRTPIHHHRMATFQ-DMKGYTPYSA-N	657.810	9.341	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	4531520	WBRFQFHUEUBXFN-RSORRPJOSA-N	598.526	7.724	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	8214701	PVNIQBQSYATKKL-UHFFFAOYSA-N	807.339	16.429	30	50	KKEA	endogenous,in-man
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1OC)C(Cl)(Cl)Cl	97994415	KNFRJBBZJNUSKR-KRWDZBQOSA-N	513.875	5.453	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N/N=c2\sc3ccccc3n2C)cc1	102313171	PXMVPESGHZVCKL-KTMFPKCZSA-N	559.842	7.894	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1	150384187	CHVVQGHEFPJINB-FXVJXKIMSA-N	635.639	5.636	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	150448820	FNNBOMBCALBAGJ-MIOXIQPJSA-N	640.714	6.325	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150460582	OGZWQOFRWNQHLP-JNYBUSFRSA-N	689.831	7.887	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150483198	AZVRWLNYYROJON-NBLPZQPVSA-N	678.576	6.467	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164730591	MEXQRXXROOSHGK-FISFEFSVSA-N	950.120	11.001	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	195874734	XYEDARKTPFADFA-QPFWZBEESA-N	757.087	13.450	30	50	KKEA	
C=C(C)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217812123	NOYPKRXHHRKFGW-IBGZPJMESA-N	500.503	5.276	30	50	KKEA	biogenic
N#Cc1c(N2C(=O)[C@@H]3[C@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)sc2c1CCCC2	2076747	QNTCQMBXSRRGIZ-PRSBGKBPSA-N	594.328	5.908	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191856	ZTSPAGWGZUEXNR-LFVRLGFBSA-N	527.996	5.698	30	50	KKEA	
Cc1ccc2nc(-c3cc(/N=C/c4ccc(C(=O)Oc5cc(Cl)ccc5Cl)cc4)ccc3O)oc2c1	3139648	AVDFKEYQJJDJHG-IBBHUPRXSA-N	517.368	7.785	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	10013534	XJYVXSLJLMUDSF-AFJIDDCJSA-N	512.581	5.843	30	50	KKEA	
C/C(=N\N=C1c2ccccc2-c2ccccc21)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1	20157584	YLPJCCBCBHOOIM-HBHSWBPBSA-N	507.409	6.700	30	50	KKEA	
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC	32786165	LADGBHLMCUINGV-UHFFFAOYSA-N	554.853	9.407	30	50	KKEA	endogenous,in-man
CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	43799381	WCLNGBQPTVENHV-MKQVXYPISA-N	526.890	10.690	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC	51943778	GNENAKXIVCYCIZ-PGUFJCEWSA-N	668.997	10.812	30	50	KKEA	
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95697023	SHTZQFTXUMCALC-UHFFFAOYSA-N	600.109	6.894	30	50	KKEA	in-vitro
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	100499131	YQMSMCUOIYLKPZ-MRXNPFEDSA-N	517.748	6.299	30	50	KKEA	
CC(C)(C)C1=CC(=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O	100661069	BOTSFIKTVXKGFK-UHFFFAOYSA-N	626.966	11.617	30	50	KKEA	
Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2s1	150355578	LHAOSQMTESAKAI-YPXUMCKCSA-N	625.795	7.970	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@@H]2[C@H](C)C(=O)[C@H](OCOC)[C@H]3CC/C(=C\[C@H]2Sc2ccccc2)C3(C)C)COC(C)(C)O1	150663705	NHPHKNHAAZVJRU-SZMAMSCQSA-N	650.878	7.636	30	50	KKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(-c3ccc(C(=O)O)cc3)o2)=C(O)C1=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	218000900	FCRCZMBLDZJJJJ-SZPZYZBQSA-N	684.606	5.373	30	50	KKEA	biogenic
C=C[C@H]1O[C@@H](c2ccccc2)OC[C@]1(/C=C\[C@]1(O)[C@@H](OCOC)[C@H]2CC[C@@]1(/C=C\Sc1ccccc1)C2(C)C)OCOCC[Si](C)(C)C	257355959	DXRRANUKLXLCII-ZOFGBPQESA-N	695.007	8.373	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	708077	NKGFUFPEMNDYQE-MYUZEXMDSA-N	524.013	5.638	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2776496	RBPYSUXUCHVSBR-SSOJOUAXSA-N	556.453	5.487	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2926286	LMLCYIRKTSXPKP-MHZLTWQESA-N	507.652	5.538	30	50	KKEA	
O=C1N/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@H]1Cc1cccc(Cl)c1Cl	6142426	KRMQVOHTSBTKJG-RJVZVWCNSA-N	512.340	6.436	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	8916515	WLBTWEJSMDEORT-KPURRNSFSA-N	520.069	6.976	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	33358249	JGKRXGLYGYOROR-JOCIVYRRSA-N	634.172	8.075	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	33358440	ROBLFUDGKWWUMO-WINIVTDRSA-N	616.574	6.220	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1	59706456	PPVCRBFDVMPTRO-XYFQYJLHSA-N	536.672	5.909	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	64624388	BPHQIXJDBIHMLT-UHFFFAOYSA-N	538.066	7.193	30	50	KKEA	in-vitro
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95669615	CXGONMQFMIYUJR-UHFFFAOYSA-N	614.092	6.986	30	50	KKEA	in-vitro
CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OC[C@H]1COCCOCCOCCO1)C(=O)OC[C@H]1COCCOCCOCCO1	150344456	PQDPQSWXOQEQHB-NCRNUEESSA-N	817.155	8.578	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463164	IDKBOMZMDYJKGY-DNNDWWBDSA-N	662.233	7.858	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150482804	ITUOTMFVHYQISU-QMMFTLRZSA-N	691.803	7.335	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)c1OC	218124508	PJDDNSRQOCYBFI-LLLIGWKVSA-N	590.628	6.317	30	50	KKEA	biogenic
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)N(C)C[C@@H]5C)CC[C@]4(C)[C@@H]3CC[C@@]21C	253504061	ACCZPKBWXZLDOB-XYEUNPBLSA-N	613.887	6.491	30	50	KKEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)O[C@@H]3CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)c2c1	253504808	DWMYNKHBZJVIJZ-UWZSFMRKSA-N	604.744	5.757	30	50	KKEA	
COc1ccc2[nH]cc(CCNC(=O)C[C@H](C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c3ccc(O)c(OC)c3)c2c1	824758569	SIANUXCNGWBTAC-ZUERQSGRSA-N	705.160	5.829	30	50	KKEA	biogenic
Cn1ccnc1Sc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	714683	SUSIEWGTEPTQLL-MHZLTWQESA-N	510.619	6.942	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2108439	WVVZFWLOQZMFHZ-VWLOTQADSA-N	529.555	6.070	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1	2188624	PRZUFNFXHBRXAW-QHCPKHFHSA-N	555.469	5.447	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2758109	QKLNHFBYNOCREW-HVNZXBJASA-N	507.630	6.579	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC	97944281	HCWKYEAMGMQHRV-RQOIEFAZSA-N	530.922	12.381	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950804	SHBUKBKBPUUYSG-NRFANRHFSA-N	518.784	8.919	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Cl)cc2)nc1C	98050347	PGFWZYPIZUXBLH-NRFANRHFSA-N	539.009	5.548	30	50	KKEA	
FC(F)(F)C(OP(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F	100040100	MJOVEPJSFHDSOJ-UHFFFAOYSA-N	532.058	6.743	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Oc1c(Cc2ccccc2)cc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	150628709	OVCASUMZZJVEKE-UHFFFAOYSA-N	728.168	12.021	30	50	KKEA	
C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](CO)C/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	238737395	GAIFBEYPAFEXOA-ANDQXFBWSA-N	575.063	13.366	30	50	KKEA	biogenic
CC1=C2CC[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)CCCC(C)C)[C@@H]2CC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	257349319	NIBJHZMALCCDHM-UIDLYSMESA-N	510.679	8.286	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](C)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]12C	257355865	DCEURDVASYPZBM-OQUSDIGYSA-N	520.798	8.711	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cc4ccccc4nc2O)CC(=O)O3)C1=O	263585904	NROFMQUZHKLTQP-OCBWPWIBSA-N	525.513	5.023	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1	263586047	PEXWYUVQCVRWNA-LJAQVGFWSA-N	607.744	6.355	30	50	KKEA	biogenic
COc1ccc2c(c1)[C@@H](CCNC(=O)C[C@@H](C1=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N2	824751054	NBOQESPYXLVXRR-UCQAPYCXSA-N	721.159	5.231	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671823	OHUHREATTUBVAH-BTYLTHJLSA-N	857.994	6.047	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCc1ccc(/N=N/c2ccc(CCCC)cc2)cc1	1501017181	YOEPDENSWVOMRQ-VGDFDPFWSA-N	664.972	11.476	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N[C@H]2CCN(C(=O)[C@@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cl	1776004981	VHAZFSVUGGZCOO-UXCMTWRGSA-N	719.732	6.689	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C	1848443634	KGRMPAZZOSBBBA-YUTKVNGLSA-N	525.217	10.195	30	50	KKEA	
CC[C@@H]1CN(C(=NCCc2ccc(F)cc2)NCc2cc(Br)cc(Br)c2)CC[C@@H]1c1ccccc1	2325836861	XORYVWZWXCZVFA-LXFBAYGMSA-N	601.402	7.555	30	50	KKEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)c5ccc(-c6cc(Cl)cc(Cl)c6)s5)CC4)cccc3C2=O)C(=O)N1	2325899123	POHDUSRHBQBHJW-VWLOTQADSA-N	606.531	5.387	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2Br)c1	2105715	GAOCLLYRGMFMRC-QHCPKHFHSA-N	556.453	5.527	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)c(C)c1	2508967	DKENPBJBWAWCQS-IMRQLAEWSA-N	547.640	5.100	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	2726765	MIQFOXRQRYVYGK-JOCHJYFZSA-N	542.426	5.137	30	50	KKEA	
COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2N1	12845615	PPCZDQMMNHULRJ-FXAWDEMLSA-N	501.534	5.616	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	59706312	NQNFBJVDSBFERH-VKGTZQKMSA-N	614.964	7.444	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	97950927	KBZUQJHRQKIRCW-HSZRJFAPSA-N	598.037	7.794	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	100555434	UXDYYOUDMJICQL-HZPZFAMDSA-N	584.507	6.178	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1OC	100678355	CZYJWNRGPUWWBJ-GDLZYMKVSA-N	536.584	5.456	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100691561	OBBARAORXXPLLL-UZTOHYMASA-N	572.123	6.111	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	100726579	VEUMPFFRJZWXQD-RUZDIDTESA-N	594.093	8.225	30	50	KKEA	
CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)cc1	150397942	KJKBFWBBIHMWRK-UHFFFAOYSA-N	664.440	7.659	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1F	150414016	PYXGHWHTBGYKHT-JGCGQSQUSA-N	659.764	9.006	30	50	KKEA	
C=C([C@@H]1C[C@H](C[C@H](C)CC/C=C(\C)COCc2ccc(OC)cc2)OC1=O)[Sn](C)(C)C	169832340	WISNYOOQFRHHPM-NDQNBHBESA-N	535.313	6.330	30	50	KKEA	
CC(C)[Si](C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C#C[Si](C)(C)C)cc4)cc3)cc2)cc1)(C(C)C)C(C)C	169982890	IMOOOZCWGQHCRD-UHFFFAOYSA-N	655.046	10.684	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21	225217015	FPXSAVMIPWIPHN-OGQOOFKISA-N	617.496	5.799	30	50	KKEA	
COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)N(C)C[C@H]2C)cc1	257360796	HYHFNIUSIBDVRR-LVYFECSPSA-N	619.891	6.496	30	50	KKEA	
C=CCC[C@H](CC(C)C)C(=O)N[C@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)CC2(CCC2)C1	1875295513	ZWYCCCXCMVZQIA-IXCJQBJRSA-N	626.263	6.851	30	50	KKEA	
COC(=O)c1ccc([C@H]2NC(=O)N(Cc3ccc(OC)cc3)C(c3ccc(Br)cc3)=C2C(C)=O)c(Br)c1	2325837506	OIVBUYQQRQCWAM-RUZDIDTESA-N	628.317	6.274	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc3c(c2)OCO3)cc1	1201582	XTOKWTPBUWQIBS-XJFCNFDWSA-N	537.612	5.571	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(Br)cc2)cc1	2758156	KMWPQXBPAOYOPE-PIKZIKFNSA-N	550.493	6.695	30	50	KKEA	
CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	2859375	PBMGWGQUYRRUFF-KRWDZBQOSA-N	536.727	5.294	30	50	KKEA	
COc1cc(Br)cc(C2C3=C(CCCC3=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c1O	2861181	OJXOPATZBLRIAB-UHFFFAOYSA-N	512.375	5.920	30	50	KKEA	
O=C(NN1/C(=N/c2ccccc2)SC[C@@]1(O)c1ccc(Cl)cc1)c1cccc(Br)c1	25560109	ISJZZBUXMOFOIT-CKVBZJJFSA-N	502.821	5.329	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	96006127	ZZQWQNAZXFNSEP-JCOQVFCVSA-N	890.319	10.111	30	50	KKEA	endogenous,in-man
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2ccc(Cl)cc2)cc1	100603415	YOWZRGPUTJZTCG-HSZRJFAPSA-N	596.042	5.629	30	50	KKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2c(C)ccc3ccccc23)CC1	100692878	KMUVMUGDCAXFHX-UHFFFAOYSA-N	557.786	8.354	30	50	KKEA	
CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1	113977494	BUTABAGHRNZUHX-UHFFFAOYSA-N	522.435	8.936	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(OCc3ccccc3)c2)cc1OC	150436463	VRNOJHGSFGRXQW-UKZNZPTOSA-N	645.752	7.267	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1	150655542	WQXOZFWSVBEZPH-PQHLKRTFSA-N	646.851	9.847	30	50	KKEA	
Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc([N+](=O)[O-])c(NCc5ccccc5)c4)CC3)c3ccccc32)cc1Br	162787020	MWALJONHOAQMBS-HIELXXDYSA-N	639.554	6.525	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1	245229067	MJIDTFLOMGOJSN-FNKBUZRESA-N	756.318	9.249	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12	248190172	KHTBQXMEHFNCNM-LCINZOQNSA-N	512.694	6.726	30	50	KKEA	
COC(=O)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1	252695199	WFZXXMUJJKQVLZ-CQWGFDNJSA-N	535.681	5.241	30	50	KKEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)O[C@@H]3CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1	253504807	DWMYNKHBZJVIJZ-MUEVYTTASA-N	604.744	5.757	30	50	KKEA	
C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1	263585824	MYNZXBBWUWLTFL-HXUWFJFHSA-N	514.530	5.579	30	50	KKEA	biogenic
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccc(C)cc4)C3)[C@@H]2c2cccnc2)cc(OC)c1OC	718116	PCEKRTASLDKZSE-RBBQXQBVSA-N	575.665	6.630	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1082054	UKPQXGLLCQUQJB-HMILPKGGSA-N	566.492	6.314	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1	1132129	ZNOJXNMKRIELNN-PIIWDFAUSA-N	513.546	5.122	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(Cl)c(Cl)c3)n2)cc1	2030121	ZXJHLCRWIJKYGR-UHFFFAOYSA-N	535.452	7.586	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	2851490	KNCAZDBSKRXPGX-GOSISDBHSA-N	532.695	5.426	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(-c3ccc(Br)cc3)o2)C2=C(CCCC2=O)N1	8450307	SDBLPFQOAJHIBN-SANMLTNESA-N	518.411	6.019	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1	18180902	KNYOBDIQBQFVLJ-BGOLNKOXSA-N	526.633	6.331	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCCCCCC	85585551	LPXFOQGBESUDAX-NLEYBKGJSA-N	758.075	11.869	30	50	KKEA	endogenous,in-man
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681634	SIDINRCMMRKXGQ-UHFFFAOYSA-N	564.085	6.351	30	50	KKEA	in-man
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	97950739	AOSADNJLKBKCGA-XMMPIXPASA-N	581.050	7.663	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Br)cc2)cc1C	97968474	SYLMTKYCZYZGCU-VWLOTQADSA-N	543.502	5.857	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCc1ccccc1	100215778	PGDYFEWJRFZBDO-VWLOTQADSA-N	560.444	6.168	30	50	KKEA	
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	136551832	OQQKQIDQBNEPBI-KPOXMGGZSA-N	507.715	6.842	30	50	KKEA	
C=C1[C@@H](n2cnc3c(OCc4ccccc4)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1	150347512	OXHGMTPGAFKZHK-QQVWZEJNSA-N	820.006	10.737	30	50	KKEA	
COc1cc(Br)cc(/C=N/c2ccc(Cc3ccc(/N=C/c4cc(Br)cc(OC)c4O)cc3)cc2)c1O	150391475	IOFQSVOLECYGRT-CBLSGYJOSA-N	624.329	7.732	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150464015	DXVHJJDRGKOWGR-HOTYXSFQSA-N	623.481	5.731	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	150643799	XJSGZAAWTKGYRA-HSZRJFAPSA-N	662.937	8.871	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2OC(C)C)CC(=O)O3)C1=O	218011777	DUHNIXHLLBZBHY-SNWZXBDOSA-N	516.546	5.557	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1	245229069	MJIDTFLOMGOJSN-RDCWZDOOSA-N	756.318	9.249	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2C)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1C	248289393	JFLNVJYZFUGLFX-ZQBSIFDSSA-N	626.580	8.341	30	50	KKEA	
CCCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCCC)cc3)c(Cl)c2)cc1	257347262	BNYXPXVYAZRGLU-UHFFFAOYSA-N	519.129	9.759	30	50	KKEA	
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3OC)C5=O)cc2c1	263586244	RQCFYJFELVORJJ-RIMPEIONSA-N	555.539	5.032	30	50	KKEA	biogenic
CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)C(=O)NC2(c3ccc(Cl)cc3)CC2)CC1=O	669367205	IUWUTHQKJSMUDX-GBIHXZFOSA-N	776.455	9.408	30	50	KKEA	
C=CCC[C@@H](C(=O)N1CC[C@@](CF)(NC(=O)c2cc(S(=O)(=O)N(CC=C)c3cccc(C(F)(F)F)c3)ccc2Cl)C1)c1ccccc1	1875294076	LZZRDDGIMPDEAW-YDYNHKSESA-N	692.175	7.161	30	50	KKEA	
O=C1CCCC2=C1[C@H](c1ccccc1F)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1445792	BNSMKGKOCGNNSQ-INIZCTEOSA-N	500.020	6.151	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2OC)cc1	2757384	KJSDZCUULQFACH-GTYOFVGBSA-N	539.628	5.688	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2779921	WTGKVODIAWBCMT-PZGXJGMVSA-N	514.021	6.324	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H]3c2ccc(C)cc2)cc1	53359690	BZWSAHKQUOCUFU-GJBXTBEHSA-N	583.515	8.525	30	50	KKEA	
O=C(Nc1cccc(C(F)(F)F)c1)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100558	VFOFGHHOROTIDC-KWQFWETISA-N	639.180	7.517	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3ccccc3c2O)c1	97950609	MPOWTFWMINMSNX-UHFFFAOYSA-N	721.404	11.892	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	100679962	VNFHOLGWEJBYNR-MUUNZHRXSA-N	612.704	7.382	30	50	KKEA	
COc1ccc(/N=C2/S/C(=C/c3cc(Cl)c(OCc4ccc(I)cc4)c(Cl)c3)C(=O)N2C)cc1	150663632	JRICUCAGRKKVOL-PIBLFTNCSA-N	625.315	7.419	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@@H](CCC(C)C)c3ccco3)C(=O)[C@@]12C	253409678	MFGREMZEBVDNAO-BTPLGSOOSA-N	521.610	5.361	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261519062	IVKFRZJXXGDYJH-JIGRMPJLSA-N	873.115	8.779	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3	1811794	YQEGDWZEZLUKOF-UHFFFAOYSA-N	551.715	5.769	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1sc2ccccc2c1Cl	2553099	SPZHMBABDAEHTC-LGJNPRDNSA-N	500.432	6.748	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	2731768	QEHAGPMYBWRUGJ-UZTOHYMASA-N	526.029	5.299	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	9379652	LINRIBTYCIXLBC-NDEPHWFRSA-N	531.605	5.206	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	100550717	MZQGMZCHLANECT-ZTOMLWHTSA-N	544.047	6.202	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)OC[C@@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC	150339766	GNCZTBXGLUHKAP-JOZUOZHYSA-N	775.058	11.003	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NNc1c(F)c(F)c(F)c(F)c1F)C(=O)C(O)=C3C(C)C)/C(=C/NNc1c(O)c(F)c(F)c(F)c1F)C(=O)C(O)=C2C(C)C	150350411	BCLMKOKSNJUKSL-XFQWXJFMSA-N	876.729	9.270	30	50	KKEA	biogenic
O=[N+]([O-])c1ccc(N/N=C2\c3ccc(cc3)CCCC3CCC(CC3)CC[C@H]2[C@@]2(NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCCC3CCC(CCCc4ccc2cc4)CC3)c([N+](=O)[O-])c1	159754179	XLFJBRNZJOBDJA-XJLNHAHPSA-N	901.078	12.500	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	169617264	PGYQQEYWYHVHOW-JHPRIADQSA-N	584.507	6.265	30	50	KKEA	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC	196805241	AQMIKCLTKVMFHY-ZCXUNETKSA-N	608.945	10.743	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CCCC(=O)O	205696482	QBGKCWKQYJQHJX-JGCGQSQUSA-N	538.898	11.336	30	50	KKEA	in-vitro
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1	217769012	QLVWOPDRXGJXHV-SANMLTNESA-N	504.630	8.117	30	50	KKEA	biogenic
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	226074072	CHVZIVSVLWSTOX-WJOKGBTCSA-N	500.646	7.260	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@@]12C	257348314	DIMQJEPYTJOMTQ-IAQMMDIJSA-N	542.804	10.250	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@@]6(C)CC[C@@]5(C)[C@@]4(C)CC[C@H]3C2(C)C)cc1	257350162	VFGHBIXKSXXDAP-OUFMJGGXSA-N	582.935	9.826	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)CC45CC6CC(CC(C6)C4)C5)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671829	UXIXADRYVTZZGI-SEIQEWARSA-N	872.021	6.437	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c(OC)c2)sc2c1CCCC2	1422455	SCGSALZPDAJXGN-XMMPIXPASA-N	550.677	5.370	30	50	KKEA	
CC(C)Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(Cl)cc4Cl)c3C#N)c3ccccc3n2)cc1	2108171	WOQJYMZECNNZDV-UHFFFAOYSA-N	556.518	9.260	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2776317	IBLCDNBCYHVWPB-QYBDOPJKSA-N	509.986	5.010	30	50	KKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	4636142	MHQPYUJMTMQVDE-PPHZAIPVSA-N	514.528	5.694	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)O	8437598	PEZXEQJZQAVYCZ-NLMPBQEBSA-O	664.794	6.143	30	50	KKEA	in-vitro
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCCC	8444097	YRAMIVRCEXKZOZ-LHAPQZOASA-N	552.715	7.965	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1	97971032	WODWWEJGNSZMCJ-JGCGQSQUSA-N	582.741	6.172	30	50	KKEA	
CC(C)CC(NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100155235	XSDVRBYPXOEYHM-SANMLTNESA-N	560.691	5.607	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	100681093	JKYHNCRWTDENEE-NRFANRHFSA-N	575.470	6.507	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)c(C)c2)SC1=S	100837090	MTVQMCFFWPHZRA-IADYIPOJSA-N	561.817	8.588	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	150401346	HAMWMRUKAKBIBD-HMILPKGGSA-N	646.600	6.141	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1	263584801	AUNVAGMULMMSAE-XMMPIXPASA-N	572.654	7.363	30	50	KKEA	biogenic
C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C	9261897	CIUAXABDGVIMMR-HSZRJFAPSA-N	528.078	5.292	30	50	KKEA	
Brc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1	9296430	ASDIRWWHBOXCDO-YZSQISJMSA-N	510.440	5.321	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	16729976	WQOMZOBWYCOEJQ-MUUNZHRXSA-N	533.621	6.280	30	50	KKEA	
CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1	43200331	UVWFHYIIBHXZCQ-UHFFFAOYSA-N	513.730	6.436	30	50	KKEA	in-vivo
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl	97950933	XIBZWAIQYSPCSF-XMMPIXPASA-N	567.067	8.275	30	50	KKEA	
COC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340138	XCSZRHBSQLYKOK-VYNVVFCLSA-N	842.136	8.707	30	50	KKEA	
CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)N(CCCCCCCCCC)CCCCCCCCCC)ccc1-2	150546930	ZHPRNJPPDUEASN-UHFFFAOYSA-N	989.575	17.076	30	50	KKEA	
Cc1cccn2c(=O)c(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(Cl)cc3)c(Nc3ccc(SC(F)F)cc3)nc12	170621872	DBIIIQCWFGNYLG-MHDJOFBISA-N	686.122	6.870	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253497441	RJECHNNFRHZQKU-LFRBHPPWSA-N	651.117	13.977	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@@H]5[C@H](C)CCCC(C)C)[C@@H]4CC[C@@]3(O)C2)cc1	257350457	XPJNEQXDOHDZSX-SAFXVOIASA-N	558.869	8.305	30	50	KKEA	
C#CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501018190	NJYXOUTYLFAWKP-OTMQOFQLSA-N	713.978	10.276	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	1082060	OLDNWIDHYRLCSP-SLGOVJDISA-N	569.654	5.826	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(OC)c(OC)c2)cc1	2030083	KWRXYIZHROWWHE-YQPGIBNTSA-N	533.668	8.103	30	50	KKEA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1	2542974	HNWNQVJUGJWZHW-STBIYBPSSA-N	504.011	6.432	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(Br)cc2)cc1	2963233	XUBGKVMJZNTWOM-GJBXTBEHSA-N	552.512	8.848	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1Br	8450345	DRKGLZVVLXKDQS-MUUNZHRXSA-N	687.816	7.454	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccc(C)c2)cc1OC	9598294	MTVWEYWXOQBVCU-DLLPINGYSA-N	522.645	6.321	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cccc(OC)c1	12413033	NUIKJYLRGYAXQU-BERHBOFZSA-N	519.594	5.606	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	100574837	UHHNMSBZGDALBH-CRICUBBOSA-N	534.867	6.588	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100691557	OBBARAORXXPLLL-PPHZAIPVSA-N	572.123	6.111	30	50	KKEA	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1	150606209	HHHWOJPZAAIUTQ-RBERFYKESA-N	721.872	6.372	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1OC	253624011	YYEAZTNQKQJBNS-ZMPUUUETSA-N	525.513	5.023	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254387237	PTTHZFHYUGPBTR-MPTFKNNHSA-N	935.424	5.342	30	50	KKEA	biogenic
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	5918665	CPWXMAVLODQFDH-HSZRJFAPSA-N	566.632	5.217	30	50	KKEA	
C=C(Cl)CSc1nnc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)n1-c1ccc(OC)cc1	12218224	CHDQXFZYNCXWBM-UHFFFAOYSA-N	518.042	5.695	30	50	KKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]3c2ccc(C)o2)ccc1OC(C)C	16426460	IWBKTFLUPHSHET-PWWNZBMUSA-N	535.637	5.468	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	19770359	LOZMCCCAIVYRCU-BTYSJIOQSA-N	531.649	5.600	30	50	KKEA	biogenic
Cc1ccc([C@@H]2C(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=C(c3ccccc3)Oc3ccccc32)cc1	104203320	JOWZIVQUXPHWIV-INQTWUCUSA-N	506.518	6.845	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150472462	DEXMIHRCJXSOCU-UUALVTFQSA-N	650.178	7.060	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150483089	GCMDYJPZUKJBDF-QMMFTLRZSA-N	742.703	8.502	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@@H]3c3cccc(Cl)c3)ccc2O1	150484879	GKZPVEVDUNHMNT-KNZGKXHUSA-N	644.989	7.740	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n(C)c2ccc(S(C)(=O)=O)cc12	150596955	FITSANICTSHTPZ-POTMTVGHSA-N	728.122	10.060	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163963877	QRLOKTBZZPZAMX-CJBPLCDJSA-N	618.080	7.326	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	239309360	HKOTWZKSAOCKEN-LYTRPQFFSA-N	582.863	8.748	30	50	KKEA	biogenic
CCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253609216	HODJWNWCVNUPAQ-ZQOURVSASA-N	623.063	13.197	30	50	KKEA	
O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	1772768752	BDBWQANRZRCMMD-LJQANCHMSA-N	533.444	6.669	30	50	KKEA	in-vitro
Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325899073	MHPHWIJUHSUIRD-RBUXCVQISA-N	679.004	5.265	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	690281	VSBOCUSBQMPYBY-XHCCPWGMSA-N	520.526	6.845	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	986566	JQCXXEPNSXRKKH-GTYOFVGBSA-N	552.627	5.801	30	50	KKEA	
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)F)c4)c3n2)cc1	2107828	PRBKGCOPECTRMH-UHFFFAOYSA-N	574.428	6.777	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(F)cc1	8450874	KCUNCRISXGIODP-YRSDHNRQSA-N	664.731	5.751	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97950771	ODLLPOLMEZBIRH-AREMUKBSSA-N	573.074	9.030	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557429	WZXFVRSYNRSROX-ZTOMLWHTSA-N	530.020	6.029	30	50	KKEA	
CCCCCCCCCCN1C(=O)C(=C/C=C/[C@@H]2C(=O)N(CCCCCCCCCC)C(=S)N(CCCCCCCCCC)[C@@H]2O)C(=O)N(CCCCCCCCCC)C1=S	150339586	XDRMUCPEPWWVLX-XOOOFMRWSA-N	887.439	13.351	30	50	KKEA	in-vitro
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150471591	NKLITVLXWCXDHB-HWTUVFLMSA-N	678.232	7.621	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OCCc5ccc6c(c5)CCO6)cc3)CC(=O)O4)C2=O)c1OC	217969918	WHNZMUJENNPELC-XTYFKDDUSA-N	590.628	6.317	30	50	KKEA	biogenic
Nc1ccc(C#Cc2cc(C#Cc3ccc(N)cc3)c(C#Cc3ccc(N)cc3)cc2C#Cc2ccc(N)cc2)cc1	231476405	MSLWUVXIOXYPQH-UHFFFAOYSA-N	538.654	5.615	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1	253412152	QARCHDBNGLTCEN-BELHPSACSA-N	548.591	6.383	30	50	KKEA	biogenic
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3Br)CC(=O)O4)C2=O)cc1	263585763	MEYPKLXWZDDAMH-UMUMUWHJSA-N	505.320	5.293	30	50	KKEA	biogenic
C=CCOc1cn(-c2ccccc2)nc1C(=O)N[C@H]1CN(C(=O)[C@@]2(CC=C)CN(C(=O)OC(C)(C)C)CCO2)CC[C@H]1c1ccc(OC)cc1	1776004929	SBRCGJIXWRXQTH-HGGRHQTJSA-N	685.822	5.142	30	50	KKEA	
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccccc2)cc1	1245173	SBCDDAWGPSWJFK-UGDMGKLASA-N	509.606	5.518	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	2757959	MJQQIMJHCHDHRC-HPMVVLTCSA-N	597.664	5.613	30	50	KKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2	5928495	CYQMBEUCQWAYDA-OAQYLSRUSA-N	532.529	6.187	30	50	KKEA	
N#Cc1ccc([C@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	8432804	VUORRXOQXFTQMI-JRPXNJEYSA-N	509.537	5.463	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC	12416366	DPRVUXBHNBYQCX-DWXRJYCRSA-N	500.620	5.766	30	50	KKEA	
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681837	FIAHOPQKBBASOY-UHFFFAOYSA-N	618.177	7.386	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCn1c(SC/C=C(/C)Cl)nc2c1c(=O)[nH]c(=O)n2C	96019543	BUEWVDJDRFFMFD-UZYVYHOESA-N	511.176	7.139	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	100552362	AUQWYBAKCDNTOD-DFXYEROKSA-N	590.072	6.047	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Br)cc2)nc1C	100680994	QKAMEWXTXKWXST-IBGZPJMESA-N	559.413	5.621	30	50	KKEA	
Cc1cccn2c(=O)c(/C=N/c3ccc(I)cc3)c(Nc3ccc(I)cc3)nc12	102303261	KABBPALAEDCLAB-DHRITJCHSA-N	606.205	5.706	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150462868	ZVYZBUBZZSZXNM-VGZNNGDKSA-N	675.804	7.497	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150463102	VNPUIRGWYUCACF-MIOXIQPJSA-N	670.740	6.334	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	150600503	SEXQYTHSXJHLGB-SANMLTNESA-N	628.663	6.822	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)cc1Br	1140821	BEXWGMIAOUADRX-OYLFLEFRSA-N	546.483	5.841	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)s1	2188626	JNMJVSIKIYLBBM-FQEVSTJZSA-N	569.443	6.510	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccccc1O	2857720	OVTWRQOJDCEIJM-MRXNPFEDSA-N	507.685	5.652	30	50	KKEA	
COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C	4179484	WCDVEMRVZHFNBB-ZJIVOUCISA-N	518.595	5.738	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C	5355767	PQNKSDPCPCKJGW-IBGZPJMESA-N	531.417	6.026	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(OC)cc2OC)cc1	19830816	QYFOWFHGFDHNCE-JRPXNJEYSA-N	531.649	5.950	30	50	KKEA	
CCc1c(C)sc(N(S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1C#N	20191291	XVYAOWLSEZICFH-UHFFFAOYSA-N	515.465	5.382	30	50	KKEA	
COc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	100561444	QHSQDUNBWYYYEZ-DPRPFSSYSA-N	565.651	6.855	30	50	KKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl	100823064	RVHOUVZMOKHMIB-MRXNPFEDSA-N	507.742	6.843	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)cc1	101130042	MHRDFAOOZDADJR-HKOYGPOVSA-N	533.675	5.950	30	50	KKEA	
FC(F)(F)COc1nc(NCCCCCNc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)nc(N(c2ccccc2)c2ccccc2)n1	150434335	CGTYBVAECOBYTF-UHFFFAOYSA-N	857.579	8.906	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150476833	RFWJPSNBOKFQGD-TXTDGAROSA-N	664.205	7.306	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(OC)c(OC)cc2Br)cc1OC	150483194	AZVRWLNYYROJON-ULKXQASOSA-N	678.576	6.467	30	50	KKEA	
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1OC	254556780	OFMYWHBYBLTYQF-RDPSFJRHSA-N	548.632	6.279	30	50	KKEA	biogenic
COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccc(OC)cc23)C4=O)cc1	263585809	MVXTYIHDSBYCAV-TVGVDIJASA-N	601.655	6.874	30	50	KKEA	biogenic
CO[C@H]1C[C@@H](CN2C(=O)[C@@H](CC(=O)Nc3ccc(Oc4ccccc4)cc3)S/C2=N/c2cccc(O)c2)C1	1875350752	ZCAPXBOHEKNUOH-PEGJERAHSA-N	531.634	5.570	30	50	KKEA	
O=S(=O)(c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	1952280	KVRFEHSUTMNNRW-JTOYJDTJSA-N	556.643	7.738	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355597	FRGGTRBJECFARK-RUZDIDTESA-N	578.687	6.297	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc3ccccc3n2)cc1	8427527	RJBNLKOTFOUXMI-SXZDHJFLSA-N	524.664	8.634	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1	9380510	GAUYAKUYMONNGV-MUUNZHRXSA-N	515.606	5.588	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	20149733	KYNXMUCTYHCXFX-KQKQTWRPSA-N	510.030	6.148	30	50	KKEA	biogenic,in-vitro
N#Cc1c2c(c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCCC2	50704823	YRYWCTOMIUDDMV-HKBQPEDESA-N	532.091	6.803	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](C)NC(=O)c1cccs1	59603595	RMUIRTWSTJQROX-HNNXBMFYSA-N	534.505	5.127	30	50	KKEA	
FC(F)(Cl)[C@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)[C@](F)(Cl)Br	95676958	QJQQQFAGKHFLNC-IJPDMPKCSA-N	553.666	6.467	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1OC	97969522	PDYGNIITUIKPGV-WJOKGBTCSA-N	572.702	5.901	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97973635	MECWEBCHRKVTNV-RLWDVSNXSA-N	771.852	7.176	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCc1ccccc1	150439908	VYFRXGUGTUNNRV-DNPZSINUSA-N	726.276	8.411	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC	198313222	BLTYBZOYIMOWDF-VJOZURCUSA-N	606.929	10.519	30	50	KKEA	
COc1ccc(NC2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)cc1OC	245226009	CZCYLMJWKDADHN-VRWKUANESA-N	846.927	5.087	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671834	WMHNWRMEPGNRAU-JOTPONILSA-N	919.078	5.847	30	50	KKEA	biogenic
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(C)c2)cc1OC	2542886	TWWXGQZLIYPROE-VULFUBBASA-N	528.428	5.314	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355426	KOPJVESHNJQPNM-RUZDIDTESA-N	576.671	6.073	30	50	KKEA	
Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2cc(Br)ccc2O)c(C)c1	59626684	DTHJGTMLEBIHSY-UHFFFAOYSA-N	534.439	5.622	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	100554443	OSYLXJNWFDIIDE-IPBJYNAHSA-N	539.628	5.688	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2OCc2ccccc2)cc1	100572035	LZLPVLHJCAXHIX-IIZRLQMASA-N	615.726	7.258	30	50	KKEA	
O=C1C(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C2=O)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1	100660277	LNVGQORMYRDBIW-UHFFFAOYSA-N	614.744	10.281	30	50	KKEA	
O=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150349408	POBJJNLGHQDYKA-UHFFFAOYSA-N	633.298	8.788	30	50	KKEA	
CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	150397937	YHEUOZHKPASVBB-QPNXRCJGSA-N	653.757	5.298	30	50	KKEA	
CCCCCCCCCCCCCCCCCOC[C@@](Oc1ccc(P(O)O)cc1)(c1ccc(P(O)O)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	150497105	CODHPLBIFCDDLF-ANFMRNGASA-N	823.004	11.727	30	50	KKEA	
C[C@]12C=CC(=NOCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	253534144	ZPXHVNPZTXFIOI-FEHMPDRPSA-N	534.697	5.224	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccc(OC)cc6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	257349681	QHAWWXDLICZWMB-SBBGXDIWSA-N	542.848	9.935	30	50	KKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCCc3ccc(OC)cc3)CC(=O)O4)C2=O)cc1	263586436	ULPUUULHZVPPMY-SIBAOGJBSA-N	576.601	6.161	30	50	KKEA	biogenic
C#CCOCC[N+](CC)=C1C=CC(=C2C(=O)C(c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3)=C2O)C=C1	526058402	QPTMPGRSZGVDMZ-UHFFFAOYSA-O	555.698	6.291	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	681752	LPRZLVPWXHUBQR-CBZJRKILSA-N	535.438	6.542	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1COc1ccc(C#N)cc1	695899	ARFCYWWTTNMIKS-QYTMHSNXSA-N	596.687	6.541	30	50	KKEA	
Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)c2C#N)cc1C	2061411	BPPNNRLMYLTWCM-UHFFFAOYSA-N	505.687	7.932	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2063223	JIJGVAKBMFLSFY-BTYSJIOQSA-N	514.021	6.324	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2758113	ZDAGKKOYVJLTEP-GOXGLGGOSA-N	556.102	7.480	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(F)c2)cc1	16730266	BMQCETMJVAMGAN-OAQYLSRUSA-N	524.570	5.339	30	50	KKEA	
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	40165444	SRRQPVVYXBTRQK-XMMPIXPASA-O	510.673	5.602	30	50	KKEA	endogenous,in-man
Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	100090183	FQQMUCAKAYUZFS-UHFFFAOYSA-N	511.175	6.735	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S	101128984	WDWWHUHNTVEXBP-XIEYBQDHSA-N	505.709	7.028	30	50	KKEA	
CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	136926960	FWDJMVRDGFEPLQ-VNIMEATCSA-N	650.899	9.167	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cc(OC)ccc1OC	150398264	QOVIRWIFXYQBLG-MNNLRPMLSA-N	734.960	10.859	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)ccc1OCc1ccccc1	150439916	VYFRXGUGTUNNRV-QCRSBAEDSA-N	726.276	8.411	30	50	KKEA	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150481693	KLRNWIFWGCGFSE-SBXHHDGASA-N	642.542	6.543	30	50	KKEA	
CCN1/C(=C/C=C(Cl)/C=C/c2n(-c3ccccc3)c3ccc(C#N)cc3[n+]2CC)N(c2ccccc2)c2ccc(C#N)cc21	685944687	PAWKWOBNKGZIRK-UHFFFAOYSA-N	594.142	8.337	30	50	KKEA	
C=CCCC[C@@H](C(=O)N1CC[C@](CF)(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)C1)c1ccccc1	1875293720	AHTVABVFXFFPOJ-ANHUGMMASA-N	638.205	6.532	30	50	KKEA	
Cc1cc(CNC(=NCCNC(=O)c2cc(Br)c(Br)n2C)N[C@H](C)c2ccccc2)cc(C)c1F	2325831572	KEZAFGWXCWCODQ-GOSISDBHSA-N	607.366	5.532	30	50	KKEA	
Cc1cc(C)n(-c2ccc(CN=C(NC[C@@H]3CCCO3)N3CC[C@H](c4ccccc4F)C3)c(C(F)(F)F)c2)n1	2325852505	IXLISUQJDWEEEX-UPVQGACJSA-N	543.609	5.761	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	667041	SWKHBNIKHUSKEA-YUDQIZAISA-N	558.074	6.505	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(I)c1O	2188088	LCSWXTXTCFHNLI-VWLOTQADSA-N	539.413	6.858	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1	2544029	FOQLNPYVSVBQCC-AFUMVMLFSA-N	514.401	5.006	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	19880853	UOHFJEFUHCRUBD-PPHZAIPVSA-N	522.041	6.205	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CCCCCCC)cc3)nc3ccccc23)cc1	98050388	HYVGGJBUHOETBI-UHFFFAOYSA-N	563.782	9.967	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	100650292	HCNCCZSHZRIWIN-RUZDIDTESA-N	537.502	5.933	30	50	KKEA	
O=[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	170162335	VCPJPAQHWCNPKF-UHFFFAOYSA-N	828.898	9.666	30	50	KKEA	
CN(C)c1ccc([C@H]2O[B-](c3ccccc3)(c3ccccc3)O[C@@H](c3ccc(N(C)C)cc3)P2c2ccccc2)cc1	195777864	WXURTBQDYIQWHH-HUPKRMINSA-N	571.490	6.627	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	216187385	CZLYRDVGVLEYOE-KRCBVYEFSA-N	518.844	5.321	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC	248259130	LXAWUIOWWNQCQA-XTYJWPIVSA-N	855.383	17.093	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@@H](C)NC(=O)c1ccccc1C	1123852	HAANTQCRBOPHAB-CQSZACIVSA-N	550.429	5.035	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccccc2OC)cc1	1202369	KWLSNHUQYAMMOH-YUDQIZAISA-N	509.602	5.809	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	2188620	BBZCIZMIURUTGH-HSZRJFAPSA-N	574.596	5.712	30	50	KKEA	
C=CCn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	2851413	LQKGCSOHFFGFQI-UHFFFAOYSA-N	523.467	5.633	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(OC)c2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1	4531528	FNECHBRPZNHWQK-LEYWGUNPSA-N	589.688	6.435	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(F)cc2)cc1OC	9598327	CJPRHNWQOPZIKK-YKGWIAGDSA-N	526.608	6.152	30	50	KKEA	
COc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1OCc1ccccc1	16956902	LAMWVKUHENQBIO-JFLMPSFJSA-N	506.584	5.103	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C	77312206	MKJFKKLCCRQPHN-QHCPKHFHSA-N	538.726	5.682	30	50	KKEA	in-vitro
O=C(Nc1nc2ccccc2s1)[C@](F)(OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F	150422052	GRYMHPIWCVUSQW-VIFPVBQESA-N	710.265	7.606	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2OCc2ccccc2)cc1OC	150436576	ZTUKLNHJEHCEDX-HTOJEEBVSA-N	645.752	7.267	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150486365	WGGTVAGDGFMINY-YZUJGMDRSA-N	726.704	8.665	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCCCCCCCC	169808173	YVHDRFKHKGNLNW-UHFFFAOYSA-L	799.895	15.638	30	50	KKEA	
CCC1(CC)C(=O)C=CC(=O)C2(CCCCC2)C(=O)C=CC(=O)C(CC)(CC)C(=O)C=CC(=O)C2(CCCCC2)C(=O)C=CC1=O	254308802	MBXYPKFNRMBSHL-UHFFFAOYSA-N	632.794	6.291	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1501017144	QFPQHJPAWCNJAS-XAEODDMLSA-O	965.368	13.496	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017354	RFBLXZKZNTVZAR-ZIDSZFGNSA-N	958.636	19.025	30	50	KKEA	
COc1ccc(CCN=C(NCc2cccc(N3C(=O)N[C@](C)(C4CC4)C3=O)c2)N2CC[C@H](c3cc(F)c(F)c(F)c3)C2)cc1	2325835814	VOIFXEBTLRWINW-OHWKKVTOSA-N	619.688	5.515	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)c(Br)c1	1152229	HVKKHYAFVBLEAO-NPMXOYFQSA-N	500.364	5.131	30	50	KKEA	
CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)c1	2108684	CIUFHWNCZRGGPU-SFHVURJKSA-N	540.714	6.874	30	50	KKEA	
C=CCc1ccccc1OCCOc1c(Br)cc(/C=C2/SC(=S)N(C)C2=O)cc1OC	13941733	VGMWFZNCZDXMPO-XSFVSMFZSA-N	520.470	5.475	30	50	KKEA	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	33354871	OFPSPPPCWWWDFA-QFIPXVFZSA-N	540.797	5.980	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1OC	53359617	RZVXFMYOFMTGIN-XDCSYDRFSA-N	579.096	7.880	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	59844662	IWOCRYKSOJBYNE-RBTNQOKQSA-N	537.678	5.457	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	97950957	DFIIVVGDGFKBRX-QFIPXVFZSA-N	568.011	7.785	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150361962	JFKGKULDMWLHEK-REBZZEHGSA-N	915.523	19.101	30	50	KKEA	endogenous,in-man
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C	150424758	GBPUHCCXKPGCJX-XXAHXYPMSA-N	740.731	8.911	30	50	KKEA	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@H](NC(=O)C3(CC=C)CCCCC3)[C@H](F)C2)c1	1875295205	TZPACRUTWQNSSF-IZLXSDGUSA-N	618.171	5.535	30	50	KKEA	
CCCCCCCCCCCC/C=C/[C@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)/C=C/CC/C=C(\C)CCCCCCCCC	2332918114	SUBYBSQARMSYNW-CVQSIZDESA-N	726.049	6.300	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1	2105661	DTMMOYYETBUGCM-AREMUKBSSA-N	510.030	6.095	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Br	2765649	KZQKNWGEMHCVPE-BXKMTCNYSA-N	530.846	5.654	30	50	KKEA	
COc1cc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc(OC)c1OC	9956774	XXIGWYZFBKPLFU-FMIVXFBMSA-N	520.379	5.880	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19858218	HMGRBYFAVRKIJP-CDNPAEQRSA-N	511.615	5.381	30	50	KKEA	
COc1ccc(C/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	97977028	BCZXJCUWBBTIAH-UHFFFAOYSA-N	533.231	6.526	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1cc(F)ccc1[N+](=O)[O-]	100670266	AHVXJUBIJSHKKO-PMERELPUSA-N	600.647	6.268	30	50	KKEA	
CCCCCCCCCCCC(=O)Oc1ccccc1-c1ccccc1OC(=O)CCCCCCCCCCC	101017433	ZEVBBBBPRGPFQB-UHFFFAOYSA-N	550.824	11.006	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccccc1Nc1nc(Cl)nc(Cl)n1	101727737	GAUUMFMYBKCPBP-UHFFFAOYSA-N	591.180	7.710	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1	150422263	LLZXFOFHTIFZMK-ZRUWLVFBSA-N	642.774	7.468	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br	150429582	JFTBUCCUCYHBDF-RJIGRWNCSA-N	633.498	5.989	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(/C=C\c3cccc(OCCCC)c3)=CC(OB(F)F)=C2C(C)=O)cc1	169805585	IAFBLSUIBVZXME-ZMAKUTRGSA-N	508.414	7.955	30	50	KKEA	
CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1	217699962	UDGUYCSKTMTGQH-HSZRJFAPSA-N	558.627	7.060	30	50	KKEA	biogenic
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)c1OC	217986311	YOLHRVRSZUPKAB-HUTJOEHLSA-N	510.498	5.176	30	50	KKEA	biogenic
CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)cc1	225411244	PAUJHKJHBSBARW-AZIXZEHSSA-N	604.744	5.561	30	50	KKEA	biogenic
COc1cc(/C=C2/C[C@H](C(C)(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	252337699	MVFZFKNUNYNNOG-CDPJAVMRSA-N	510.627	6.230	30	50	KKEA	
N#Cc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]3S(=O)(=O)c2ccccc2)cc1	257357603	PAVXJUWEWPSSRT-VABBLKDXSA-N	553.705	5.613	30	50	KKEA	
CCN(CC)CCOc1ccc(CNC(=NCCSc2ccc(Cl)cc2)NCC2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1OC	2325837505	OIMHBPKCLKPEJD-UHFFFAOYSA-N	682.331	7.707	30	50	KKEA	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	690158	MHQPYUJMTMQVDE-WINIVTDRSA-N	514.528	5.694	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc3c(c2)OCO3)cc1	861038	XONPCGYGGUGLMB-NGOKVRLYSA-N	501.579	5.271	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br	861329	KQOWMLIMJYONIQ-FNZWTVRRSA-N	524.455	6.019	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(Br)c3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1	1057453	ZUVLWCQARMCGPA-NXCFDTQHSA-N	510.391	5.742	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(OC)cc2)cc1	2026070	WNEJMDOIWKHPFQ-GZGVDWRWSA-N	503.642	8.094	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br	2776163	FWODIQDIUTXXKV-NFQMXDRXSA-N	536.466	6.305	30	50	KKEA	
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	4215094	UDSAIICHUKSCKT-UHFFFAOYSA-N	669.967	6.159	30	50	KKEA	biogenic,in-man
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	8440114	SEDHYIFVHXUKLC-GKVSMKOHSA-N	590.898	5.758	30	50	KKEA	biogenic,in-vitro
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c1	8846430	ZIZNRDRXYNZBRS-QFIPXVFZSA-N	512.787	6.202	30	50	KKEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccc(F)cc2)c1	18250729	LWWZDGPEXWLRMU-DWXRJYCRSA-N	510.487	6.297	30	50	KKEA	
CCCCCCCCOc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1	53339079	XZANMQHNKJNRQJ-UHFFFAOYSA-N	578.511	5.844	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	100576025	IAZBIUXATMFCNK-NGOKVRLYSA-N	536.068	6.682	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)NCCCNC(=O)C[C@@H](CC#N)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150352413	MCGIOYZUTKDSIL-NNUNARBDSA-N	956.047	6.724	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/CCCCCC/N=C/c1cc(Br)cc(Br)c1O	150383909	YRGVVDIRGPXFOI-KOZSXFMUSA-N	640.008	7.246	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150460662	IEOXKJNPQFGQCR-QMMFTLRZSA-N	641.101	6.935	30	50	KKEA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)C(=O)N1c1c(F)c(F)c(F)c(F)c1F	226374692	JDRWLVAGSXHNPM-ITDVNAQQSA-N	670.545	5.777	30	50	KKEA	
CCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	253609213	HODJWNWCVNUPAQ-CETSJFFCSA-N	623.063	13.197	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4Cl)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254511859	AKNNGEYQDAFAKK-KRPPJWCVSA-N	868.760	6.451	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNCCCCCCCCCCCCCCCC	1875251929	ZQNNKLUCKJTSNH-OQYJSAOUSA-N	629.068	8.572	30	50	KKEA	
CCC/C=C\CCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	2069425426	UBLZCYPJNBKYLG-YYFFCWQBSA-N	650.130	12.684	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	720348	OVJISNFBOFEAQE-HSZRJFAPSA-N	536.378	5.336	30	50	KKEA	
Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1	2542603	XNYOWYUQKUPGDU-DHRITJCHSA-N	502.821	5.951	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	4068128	WPCIETQUBPSGIM-QXNWPYRLSA-N	558.074	6.592	30	50	KKEA	biogenic,in-vitro
Brc1cc(Cc2cc(Br)c(OC[C@H]3CO3)c(Br)c2)cc(Br)c1OC[C@@H]1CO1	4552101	GUGHYOFMFMXUQO-BETUJISGSA-N	627.949	5.883	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3OCc3ccccc3)C2)[C@@H]1c1ccccc1	8994509	QDEIVCZTHRBAPE-JKFCTSDTSA-N	514.625	7.186	30	50	KKEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)c1	59620824	NZAHUMVDGBGOEQ-GOGYHYQUSA-N	562.619	5.004	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	60124176	MREGRWYAGQKWIQ-RRHRGVEJSA-N	667.137	12.671	30	50	KKEA	
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681880	HBZFBSFGXQBQTB-UHFFFAOYSA-N	532.190	6.505	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	97950738	RMTMJRPJWOYDRO-DEOSSOPVSA-N	581.050	7.663	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	100079662	KGDBLLAEZBFXTN-DLLPINGYSA-N	547.139	7.424	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100677288	YCFSLPJJEAMVOS-HHHXNRCGSA-N	606.741	7.159	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C2=C/C=C3\CC[C@@H]([C@@H](OCOC)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1	101142892	YCDDVFKGDRUCLS-FAEOEQAZSA-N	540.697	5.785	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150340108	CKSBRWXVWDFKJD-ALCWIDLZSA-N	907.459	18.205	30	50	KKEA	endogenous,in-man
O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	150347607	RDOWGIMCLCAGHK-UHFFFAOYSA-N	660.408	5.611	30	50	KKEA	
COc1ccc([C@@H]2C[C@](O)(c3ccc(Cl)cc3)[C@@H](C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(OC)cc3)[C@@]2(C#N)c2ccccc2)cc1	150493396	RGESMLOVLVXCFK-OFXSLFESSA-N	662.613	9.130	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	216187332	CZLYRDVGVLEYOE-XJYHXZFBSA-N	518.844	5.321	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)OCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1772491760	KVPMCLKPCBKTGV-BWWBUEQCSA-N	514.835	10.418	30	50	KKEA	
CCCCCCCCOc1cc(C)c(C(CCC)c2cc(C(C)(C)C)c(OCCCCCCCC)cc2C)cc1C(C)(C)C	2070218695	CWIZLSIYVIYJBP-UHFFFAOYSA-N	607.020	13.309	30	50	KKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nnc2ccccc21	872740	VKWOHZHSACNWNY-UHFFFAOYSA-N	511.622	5.888	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl	2927077	JMTIVDWDQSEGIT-BVZFJXPGSA-N	500.422	5.935	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3c(Cl)cc(Cl)cc3c2=O)cc1	4081990	NYBVZQLZJCWAEK-JWIGPWBQSA-N	533.411	7.088	30	50	KKEA	biogenic
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2ccc(C(C)C)cc2)nc1C	5355207	YDKOQKYKPZFLPB-DEOSSOPVSA-N	548.661	6.242	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	8440645	PRDNVQXFLDZIEX-HHHXNRCGSA-N	535.568	5.037	30	50	KKEA	
C[C@@H](C(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1)N1C(=O)c2ccccc2C1=O	18205233	DJXYBWQDRIAXEV-XRHLQHRESA-N	572.617	5.214	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(Cl)cc2)nc1C	97970980	SWWMGYQBJVKDFO-AREMUKBSSA-N	603.096	6.952	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCC	100049840	FSEJJKIPRNUIFL-UHFFFAOYSA-N	669.085	11.567	30	50	KKEA	
CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2	100454833	QCYAXXZCQKMTMO-QFIPXVFZSA-N	549.469	5.577	30	50	KKEA	
COc1ccc([C@](Cl)(c2ccccc2)c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1	150352316	FSYYFUVFEYRUHN-QHCPKHFHSA-N	754.908	11.168	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccccc1	247857397	UTIKFJUWPWYULH-NZQYORLDSA-N	684.619	9.641	30	50	KKEA	
O=C1C[C@H](c2ccccc2Br)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	252496573	PLXLNUNRZGIZMS-NGMPYOPUSA-N	501.254	5.924	30	50	KKEA	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253533311	GUYZSCCGONIRKK-AVALIMBESA-N	578.750	5.523	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	1501017134	BLGKYYVFGMKTEZ-NXGGQJKOSA-N	702.071	7.611	30	50	KKEA	
CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)[C@H]1C(=O)Nc1ccccc1	2325809558	IVIZDMWCJUPQSO-DSPMFFIESA-N	544.651	6.696	30	50	KKEA	
Cc1nn(Cc2cccc(C(=O)Nc3sc4c(c3C#N)CCCCCCCCCC4)c2)c(C)c1[N+](=O)[O-]	2735607	RMTROHBWDUGZHE-UHFFFAOYSA-N	519.671	6.861	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5919201	SKMINXOTNHPCBJ-VWLOTQADSA-N	578.687	6.297	30	50	KKEA	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc2)s1	8427377	LBMPIUFCACVAGT-UHFFFAOYSA-N	623.495	5.764	30	50	KKEA	
COc1ccc(/C=N/Nc2cc(C)nc(-c3cc(Br)cc(Br)c3O)n2)cc1OC	8444956	BXUJHMLYPZGLCZ-AUEPDCJTSA-N	522.197	5.146	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(C)o2)cc1	9598340	OXEVCTJTKMBJSG-PRAQEBQASA-N	528.605	5.614	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccccc1OC	14944947	SNZRSYCQYKRFIZ-RYTUXRKISA-N	519.594	5.606	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	100652396	PVQAQPUODMPGGG-UHFFFAOYSA-N	647.258	18.191	30	50	KKEA	
CCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)CCCCCCCCCCC	100684630	NSOIUBZSMZMIOF-UHFFFAOYSA-N	512.884	9.245	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCc2ccccc2)C(N)=O)[C@@H]1OC(C)=O	150345847	UYDBJCWAOQKLSC-ADBHKHPQSA-N	980.254	6.514	30	50	KKEA	biogenic
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150346409	YRQAXTCBMPFGAN-UNHDIWNRSA-N	824.920	7.316	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	150662929	DENDCZBQFBGATG-FTBPSBKWSA-N	628.644	6.433	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(Cl)cc5c3=O)CC(=O)O4)C2=O)cc1	217776394	HTRQTSCIGYRQTH-ZASXCATISA-N	500.890	5.512	30	50	KKEA	biogenic
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)c(=O)n21	245326402	JVCGCSLTFVGVDW-MGBGTMOVSA-N	664.581	6.199	30	50	KKEA	
C=CCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccc(C)cc2)c1=NC(=O)c1ccc(Cl)cc1	334158559	VGHDJIAHDBRIHC-UHFFFAOYSA-N	517.010	5.191	30	50	KKEA	
Cc1ccc(-n2nc(CCCNC(=O)C34C[C@@H]5C[C@H](C3)CC(C(F)(F)[C@H](F)C(F)(F)F)(C5)C4)c(C#N)c2N)cc1	2325878057	CXXSTMRIXKIHIM-KNOQULOBSA-N	567.578	5.806	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)cc1Br	1140822	BEXWGMIAOUADRX-MYYSRTQBSA-N	546.483	5.841	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cccc(OC)c2)cc1	1460973	GDKQKOOTDWDHKY-WKRVVKTRSA-N	554.643	5.721	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	1477077	QOCCXORTOXDSBK-LJAQVGFWSA-N	542.632	5.097	30	50	KKEA	
C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc23)ccc1C	2191695	RRWJKEZHXSKWNY-UHFFFAOYSA-N	535.467	5.801	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5356013	OXMDWCBWIAYTSU-JOCHJYFZSA-N	518.591	5.284	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	8836076	YNVLOYNXWUTHNM-NRFANRHFSA-N	508.571	5.674	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	9044743	QWMACSNRFOZTCR-VWLOTQADSA-N	509.603	5.002	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2F)cc1OC	9598279	IDNHKNAFDYRKSA-URAOTHONSA-N	526.608	6.152	30	50	KKEA	
Cc1c(NC(=S)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)c(=O)n(-c2ccccc2)n1C	11852724	KXUYBZIWIDNAMI-UHFFFAOYSA-N	538.514	6.176	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccs2)cc1OC	19727599	NWFJWXGQZMBDHV-OLILMLBXSA-N	514.647	6.074	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(C)o2)cc1OC	20367624	VYPDCCTWWRRWGN-URAOTHONSA-N	512.606	5.914	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	97969462	OLRSOERJFFSIBI-SSEXGKCCSA-N	588.701	5.520	30	50	KKEA	
CCCCCCCCNC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	100045911	GVNXTSFNUSLHNK-CMPLNLGQSA-N	607.301	7.336	30	50	KKEA	
CCCCCCCC[Si]1(CCCCCCCC)c2cc(Br)sc2-c2sc(Br)cc21	169990102	PVZQCRDPHHCCRP-UHFFFAOYSA-N	576.580	9.599	30	50	KKEA	in-vitro
COC(=O)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1	252695201	WFZXXMUJJKQVLZ-SWKPSPLJSA-N	535.681	5.241	30	50	KKEA	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](C1=CCOC1=O)[C@H]1C=C(/C=C/[C@@H]2C(=C)CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)C(=O)O1	261492348	WQHWOZANSOUSAY-PNFRWIEVSA-N	664.880	5.368	30	50	KKEA	biogenic,in-vitro
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl)c1ccccc1	1875294271	PVYWINKGKSUWLV-FIRIVFDPSA-N	681.255	6.168	30	50	KKEA	
N#Cc1nc(-c2cccc3ccccc23)oc1NCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	2050025109	UFTOVYRZHUAPRO-UHFFFAOYSA-N	501.977	7.485	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	666919	OSUWSLKXPZXDPE-UZTOHYMASA-N	522.041	6.292	30	50	KKEA	biogenic,in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2OC)cc1	2757385	KJSDZCUULQFACH-FWUCURJTSA-N	539.628	5.688	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757884	TVDMOJUSJNCZDC-RNWIMVQKSA-N	524.573	5.579	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Br)cc1	2926188	XTUMXOQPPWQDGX-KOSHJBKYSA-N	530.846	5.654	30	50	KKEA	
O[C@H](C#CC#C[C@@H](O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	4552078	NRPMJYIZFDHEAB-NCRNUEESSA-N	594.754	7.784	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2cccc(Cl)c2)nc1C	5355134	HBJUQQYSRAUAOQ-NRFANRHFSA-N	541.025	5.772	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1cccc(Cl)c1	12413048	HEEVFTSCLNCCOL-WOVHNISZSA-N	506.023	6.112	30	50	KKEA	
CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\CCCCCCCCCCC	150561933	KLJBLQFSKZACGJ-MMKOEKFTSA-O	787.137	12.356	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	195966758	GQOBJNOATQOLJE-OBGJVLMYSA-N	707.007	10.728	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(Cl)cc5c3=O)CC(=O)O4)C2=O)cc1	217776475	HTRQTSCIGYRQTH-MLZDUOQFSA-N	500.890	5.512	30	50	KKEA	biogenic
C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(OC)c(O)c4)oc3c21	217874543	CXSDZJAIUFOBNK-GOSISDBHSA-N	500.503	5.276	30	50	KKEA	biogenic
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242400321	AUFAGMAKCNOJNR-AUBAKQONSA-N	980.146	10.364	30	50	KKEA	in-vitro
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1OCCc1ccc2c(c1)CCO2	253401423	FPDZGGFAABJODT-VZZDOBOISA-N	650.680	6.335	30	50	KKEA	biogenic
CC1(C)C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253503778	VZPAJJOLRAYDSO-YYSCKYEJSA-N	576.822	6.716	30	50	KKEA	
COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)N(C)C[C@@H]2C)cc1	257360795	HYHFNIUSIBDVRR-FPCXQRHZSA-N	619.891	6.496	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@]([O])(=O)OCC[N+](C)(C)C1CC(C)(C)N(O)C(C)(C)C1	605704793	ABIIVKQEYVVLNX-JHXSWNAYSA-N	901.305	14.019	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	1501017152	BYPSANXFBMSGGS-KEZKEMBKSA-N	934.228	8.709	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	2108467	JDUFYWIKRXFTFZ-SANMLTNESA-N	554.481	6.204	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2775695	SPOJOFQGLUDWLZ-SSOJOUAXSA-N	546.447	5.649	30	50	KKEA	
C=C[C@@H](C)C[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](COCc1ccc(OC)cc1)C1SCCCS1	43763347	LXMPBKPAHRKEQW-JJUMQRNRSA-N	530.796	7.467	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	53305932	ZBTVEZAYTNGJOI-ACSYHNTCSA-N	550.577	6.947	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@]2(F)[C@@](F)(C1(F)F)C(F)(F)C(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F	87515315	QKENRHXGDUPTEM-AJSXGEPRSA-N	624.106	7.213	30	50	KKEA	in-vitro
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1	97967097	VJOIBDUYMQIKCH-GDLZYMKVSA-N	548.724	5.628	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	100523211	IVBXFHDOINPFHG-WJOKGBTCSA-N	537.656	6.622	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	100557152	ZGURNGYTFRSYSI-WINIVTDRSA-N	572.123	6.024	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	100559347	MGZSQHBGHWAAHA-YKGWIAGDSA-N	560.046	6.038	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	100726781	DUQUETWRAXSZIZ-XMMPIXPASA-N	551.068	8.575	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)N/N=c2\sc3ccc(S(=O)(=O)O)cc3n2C)cc1C(=O)O	150545717	ACLJLSKRXVFLTA-MVJHLKBCSA-N	731.981	6.234	30	50	KKEA	
CCCN1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	226619071	LDVRSCVKOXAOLH-WYOOIXGGSA-N	554.750	8.910	30	50	KKEA	
COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)cc2OC)cc1	253398397	CCYKMLQHXXHLAT-WVVPCBRLSA-N	538.552	5.976	30	50	KKEA	biogenic
C[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)CN1C	253533249	DUWJWUDMHJCAJI-JTYWTGPQSA-N	589.865	6.487	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=C/c6ccc(OC)c(OC)c6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	257349302	NFDPHCVZEIQFJM-ICFJZYOSSA-N	572.874	9.944	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017404	WBOZIXHPUPAOIA-XZTXARSMSA-N	810.255	10.284	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	1772491564	BVMVRPVYRJQROP-JHGZNLRWSA-N	556.872	9.095	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525118	KGGMAUFOYSKGAF-RTWZWTKZSA-N	534.825	9.695	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2108433	WVVZFWLOQZMFHZ-RUZDIDTESA-N	529.555	6.070	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	8398931	BOQPLAUTHCGLAV-QNLPTKCRSA-N	545.595	6.818	30	50	KKEA	
CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N\c3cccc4ccccc34)NC2=O)cc1OCC	8444234	TXKYASBAMGJLGK-YDZHTSKRSA-N	555.450	5.835	30	50	KKEA	
CC(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(OC(F)=C(F)F)cc1	95696970	XAUHHCMRFFGRMF-UHFFFAOYSA-N	546.385	9.283	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OCCC)cc2)cc1	100677306	IPMCHLYSTKERAQ-DEOSSOPVSA-N	564.660	5.989	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	100681161	VSIKBRXJLASUMY-SSEXGKCCSA-N	534.612	6.831	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCC	145872788	CFYLSUZUMMPFNC-GBPFXZCASA-N	610.021	10.094	30	50	KKEA	
CCCCCCCCCCCC[C@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	150345292	JQADLJKVUIDLRH-UMSFTDKQSA-N	778.649	12.163	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	150384797	RFHOVXJLKWHJPN-GVXSCFBNSA-N	628.644	6.433	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	150663309	ZHPQLLDBXUYCLU-FTBPSBKWSA-N	655.651	6.202	30	50	KKEA	
CCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253503164	IICXHZZUMLIVPU-FKODDNJCSA-N	582.998	12.539	30	50	KKEA	biogenic
CCCCCCCCCc1ccc(N=Cc2ccc(C=Nc3ccc(CCCCCCCCC)cc3)cc2)cc1	299888718	VAFLBDQPHZYEIC-UHFFFAOYSA-N	536.848	11.774	30	50	KKEA	
C=C([C@@H]1C[C@H](C[C@H](C)CC/C=C(/C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C	1501069147	CKVJWQIDKSKNOE-LKWSUGAZSA-N	545.425	6.433	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	2108428	JWEZIWWBHCXQCX-AREMUKBSSA-N	543.582	6.460	30	50	KKEA	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2	2863468	UNUDBVACSUZELC-HHHXNRCGSA-N	543.973	5.613	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2F)cc1C	5919765	BHPGRFBIUKQASP-JOCHJYFZSA-N	536.581	5.423	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(F)c2)nc1C	16805469	YHERJSRYHOWWCJ-FQEVSTJZSA-N	510.518	5.164	30	50	KKEA	
O=[N+]([O-])c1cccc(/C=N\Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1	30732502	ZPLWMWQBENTKOW-MBTHVWNTSA-N	509.448	5.637	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12	43380062	HZIRBXILQRLFIK-VPZZKNKNSA-N	575.751	6.199	30	50	KKEA	in-vitro
FC(F)(F)c1ccc(Cl)c(-c2ccc(/C=N/N=C/c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)o2)c1	100406127	WEVKUUJHHZRWLB-QNIRRPGASA-N	545.266	9.004	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3ccc(OCc4ccc(F)cc4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1	150432736	OVVLNFBVTQBUGM-BHVANESWSA-N	666.746	6.293	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1	150435788	ZSBDCRHJZKDDML-KFLIVHAJSA-N	711.793	7.345	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150457680	HIBLOLNHIVPKHV-FPRSLYQBSA-N	682.651	8.266	30	50	KKEA	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	162093847	UNOTXUFIWPRZJX-SMOALOAFSA-N	744.826	6.820	30	50	KKEA	
CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253505788	LSZOKMBLNYAFQW-CQTRBJPZSA-N	631.807	5.377	30	50	KKEA	
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1	2544011	GUZLCWONZHQUKI-DHRITJCHSA-N	518.820	5.651	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccc(Br)cc1	9019504	DOQOTQDKVINXDS-PZVJUEDKSA-N	504.336	5.330	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16730916	YOBASLXBHWFRFH-HHHXNRCGSA-N	524.658	5.193	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCOC)cc1	16731638	BQGDFUPTILNBGQ-LJAQVGFWSA-N	529.633	5.978	30	50	KKEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccc(F)cc2)c1	18250723	LWWZDGPEXWLRMU-HFJWLAOPSA-N	510.487	6.297	30	50	KKEA	
CCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCC	102189322	MIOIPSRFEJKMJG-JGCGQSQUSA-O	594.879	9.070	30	50	KKEA	
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150340825	HFKIAPZSCAKSNP-UHFFFAOYSA-N	828.147	9.616	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150466088	LBDPJTIUJPUCTP-RIEKNRFYSA-N	666.752	6.722	30	50	KKEA	
C=C([C@@H]1C(=O)OC[C@H]1C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831805	RXYQLQPRULXDNC-YRENEJKASA-N	545.425	6.291	30	50	KKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	239377514	OBFXFIRRJYJXQD-GIUSITLXSA-N	555.803	8.335	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)c(Cl)c4)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253387657	RIZUOCKIRKKSEN-BQDZAXMKSA-N	917.449	6.529	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC(=O)[C@]3(C)[C@H]5[C@@H](C[C@H]43)C[C@]3(CC[C@H](C)CO3)[C@@H]5C)C2)cc1	257347706	QWQFMYVCCQLNEC-QJVRYJAFSA-N	582.847	7.358	30	50	KKEA	
C=C(C)CNC(=O)[C@H](c1cnc(C)c(C)c1)N(C(=O)[C@H](OC)C1CCC(F)(F)CC1)c1cnn(-c2ccc(C)cc2C)c1	2325838854	ARSKJQHSHNQYSY-XZWHSSHBSA-N	593.719	6.108	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1OCC(=O)O	886031	MXGNOAIBOZPUQX-UHFFFAOYSA-N	533.415	5.321	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1	1178698	HDPIVSMPIGAEOR-JRPXNJEYSA-N	500.042	6.717	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	2062037	YPKRIIQTVRPBLZ-DEOSSOPVSA-N	556.453	5.390	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	2779840	YBRWMZZQAVGXSC-SANMLTNESA-N	570.480	5.693	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	2927489	JVHRMJASSYUKKW-OOWIMERYSA-N	507.630	6.580	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	9071443	XOQODQCTXPSPKB-JOCHJYFZSA-N	500.382	5.257	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccc(C)cc1)C(=O)C[C@@H]2c1ccc(F)cc1	14944868	AQGPFKXVTQFWOQ-VHSZZVNMSA-N	503.595	5.906	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1	35973777	UOTNZHGSFWZXOM-OKKIPLHTSA-N	505.611	5.416	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl	59771902	ONPQWFBCOGIOJJ-NRFANRHFSA-N	576.948	6.128	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97950916	NAFDEMAXWOZJJC-QFIPXVFZSA-N	557.459	8.530	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1\sc(-c2ccc(OC)cc2)nn1C	150544546	AOBZLDKROVXWSX-YHZPTAEISA-N	660.903	7.510	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccc(Cl)c(Cl)c3)N4)c2C#N)C1	169619809	ITZFUOKPWLCVBT-CGQHOMIXSA-N	554.425	7.160	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242400322	AUFAGMAKCNOJNR-HUIMXUKNSA-N	980.146	10.364	30	50	KKEA	in-vitro
COc1ccc(-c2c[n+](CC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]4CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]54)C3)c3n2CCCCC3)cc1	253612714	BZFLFZOHYQSRPY-XCWXNVAXSA-N	670.015	10.131	30	50	KKEA	
C=C[C@H]1O[C@@H](c2ccccc2)OC[C@]1(/C=C\[C@@]1(O)[C@H](OCOC)[C@H]2CC[C@@]1(/C=C\Sc1ccccc1)C2(C)C)OCOCC[Si](C)(C)C	257355958	DXRRANUKLXLCII-VVUJVSRLSA-N	695.007	8.373	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017400	VQADGGHNXABKOV-NHSILHBXSA-N	714.082	7.777	30	50	KKEA	
COc1cc([C@H](CC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1848442738	HOZNIUUAMCKCDS-FJXWXZMDSA-N	670.155	5.134	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2ccc(O)cc2)N(Cc2ccc(F)cc2F)C(=O)N[C@H]1c1cc(Br)c2c(c1)CCO2	2325832274	DETKPBCGVRHKPS-DEOSSOPVSA-N	613.411	5.178	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1	1003353	MAONXHJBGQWIMD-RUZDIDTESA-N	524.545	5.099	30	50	KKEA	
Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)c1	2542915	IRIVVARJFUDBKI-NDZAJKAJSA-N	509.587	5.754	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	2771959	MXRKTSQDXIMWGM-KBMIEXCESA-N	510.974	5.190	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4067508	QFFUMWYJDFGFQK-IQMFZBJNSA-N	546.845	5.741	30	50	KKEA	biogenic,in-vitro
CCCCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8444105	KUHFNBIQGOQYCS-GUZYMRFCSA-N	542.679	8.080	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9554157	KGYNGDXWAJYGKD-DLLPINGYSA-N	515.569	6.805	30	50	KKEA	
CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)CC)C4)c3ccccc3n2)cc1	20568588	IHDJWGRGQZHRRE-HSZRJFAPSA-N	521.730	8.581	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(OC)c(OC)c2OC)cc1OC	59736179	XXIUIUFNGUFWHP-UVDDSOTQSA-N	598.696	6.038	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](CC)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	118918090	LHYSLMYPHSEIKW-DAKQVPMKSA-N	548.852	10.085	30	50	KKEA	
O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N(O)[C@H]1CCCC[C@@H]1N(O)C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1	150340894	VWHFLRGVWVBFFY-CXNSMIOJSA-N	714.906	9.583	30	50	KKEA	in-vitro
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150387090	WQMWNXHUUDIZBP-DFXXOVSGSA-N	663.749	6.555	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1F	150663313	OWQSYSUQJIASIT-BUUDZMLXSA-N	628.644	6.433	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCO)OC(=O)CCCCCCCCCCCCCCC	195844368	IXNPCKDSMINAHO-PGUFJCEWSA-N	692.956	10.530	30	50	KKEA	
CCOC(=O)/C(=c1/cc2c(c3ccccc13)=N[C@]13CCCC[C@@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23)[N+](=O)[O-]	227244460	VBEWRQSREMKTAH-JJLBAVJDSA-N	557.650	5.952	30	50	KKEA	
C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	230144238	MQAFQLQGIRXNRR-BGOLNKOXSA-N	502.662	7.351	30	50	KKEA	
Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(N=Cc2cc(Br)ccc2O)c1	252679853	SDOUSYDPCPDKSX-UHFFFAOYSA-N	516.264	5.682	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(CCCCCC)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253505536	KUYJAUBIDWYCSR-HOSJOPKTSA-N	590.933	12.023	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OC[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525120	KWQNFBDQIWUYNL-OCFJBLMMSA-N	500.808	9.884	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2OC)cc1	801123	QCLBTILWSZSRMP-XJFCNFDWSA-N	523.629	5.851	30	50	KKEA	
CCOC(=O)[C@H](C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[N+](=O)[O-]	2518897	CZJGKIFOVQVZDU-SANMLTNESA-N	555.756	7.628	30	50	KKEA	
COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1cccc(Br)c1	4293114	OWOKTPCUASTHJL-DHRITJCHSA-N	502.365	5.137	30	50	KKEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2C#N)C1	22752577	ULJKZPYPUSGDNY-LJQANCHMSA-N	517.114	5.710	30	50	KKEA	
CCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118918034	IICXHZZUMLIVPU-XRHVRPROSA-N	582.998	12.539	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1	150570376	QMEYUKHOCBVSAQ-COCZKOEFSA-N	669.991	11.530	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533123	APYIVIUDKTVWSJ-NWWBNWMXSA-N	548.724	5.902	30	50	KKEA	biogenic
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccc(OC)c(OC)c3OC)C5=O)cc2c1	253623876	RQCFYJFELVORJJ-NZYROCMPSA-N	555.539	5.032	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	647812	MIQFOXRQRYVYGK-QFIPXVFZSA-N	542.426	5.137	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	2542088	PMUDFSVPVBNISF-LYZGTLIUSA-N	532.562	6.714	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1	2731665	FCAUSICTNCICAB-RXFWQSSRSA-N	512.071	6.007	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2788623	QWBFAAGXYQRXOV-RXFWQSSRSA-N	522.623	5.261	30	50	KKEA	
CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1	3918293	RINPELQWLUGERM-UHFFFAOYSA-N	582.792	7.005	30	50	KKEA	in-vivo
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	12416282	VEMVMQGEMHQTFH-XRHLQHRESA-N	500.620	5.766	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC	97944278	AHZZHULAOVWYNO-RRKDMDGFSA-O	563.781	6.510	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)/N=c1\cc2oc3cc(N(CC)CC)ccc3nc-2c2ccccc12	100035953	MYWBZQJIXVRCJC-JQJRJOTLSA-N	583.861	10.621	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@H]1c1cccs1	100842507	INAKWCMQBPRSDX-RQLGBQGVSA-N	557.480	5.593	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)[C@@H](Oc2ccccc2)C(=O)Nc2ccccc2Cl)cc1	101022633	XFWWVXXKJHMZAY-KXQOOQHDSA-N	647.300	10.809	30	50	KKEA	
CC(=N/CCCC/N=C(C)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F	111292161	QPCPZROEXPJHRP-DLSPPRCKSA-N	596.576	6.504	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl	150391104	KXZSJAMIOUAYPJ-CGOBSMCZSA-N	617.037	5.338	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1C	150606723	KZPBWTRQWVHPPQ-LEWFHKMSSA-N	704.805	5.458	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@]2(O)CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]1C)C2(C)C	150663753	ZTMGJVFYXMJGBO-QDTLAUGHSA-N	851.046	8.555	30	50	KKEA	
O=C1OS(=O)(=O)c2cc3c(cc21)[C@@H]1[C@H]([C@H]2[C@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	254734310	BQRVEIVYDIPWIB-QVEOTFHKSA-N	779.778	8.650	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC	1501017368	RXEAEJDDQFAFLW-RSWWYJSWSA-N	876.223	5.602	30	50	KKEA	
COc1ccc(CN2C(=O)N[C@H](c3cc(C)ccc3OC(F)F)C(C(C)=O)=C2c2ccc(Br)cc2)c(OC)c1	2325838146	HDYRVABDNVABJZ-AREMUKBSSA-N	601.444	6.643	30	50	KKEA	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1	2531747	CGSSJVAAVCZBNQ-OGLMXYFKSA-N	508.983	5.424	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCC)cc1	2771907	JIQNOCSYXPWRHJ-IDISGSTGSA-N	510.030	5.680	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8424656	LBFMOEICPXLQTJ-UHFFFAOYSA-N	526.791	7.239	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C	100680314	LJAXNBAQJPPBRF-QHCPKHFHSA-N	567.063	6.410	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)cc2)nc1C	100681444	YBGOHABOYLVKKK-HXUWFJFHSA-N	526.973	5.678	30	50	KKEA	
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)c3ccco3)C[C@@]21C	118912985	MQSRYBUSMJCANR-LOEZDJGHSA-N	594.648	5.888	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150343808	IBUKXRINTKQBRQ-KCKFLZCVSA-N	811.044	7.724	30	50	KKEA	in-vitro
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(Cl)cc4C(=O)c4ccccc4)C3=O)n2)cc1	150360240	IYVZYMJOUVYKGX-JTHRFTPNSA-N	637.077	6.830	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1	150426799	GOCQOEBYHGTZJY-WBMUNJTESA-N	634.135	6.220	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	150559741	MHUZXLUKTLNHIX-GUNPMBPGSA-O	797.132	12.298	30	50	KKEA	in-vitro
COc1cccc(NC2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)c1	253387615	FZGBMGVZTSXDFW-CFMWXENESA-N	816.901	5.079	30	50	KKEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)c(OC)c1OC	253399808	DHRXMDOCLXQIAQ-GEUHTFEZSA-N	511.530	5.261	30	50	KKEA	biogenic
C[C@@]12CC[C@@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/N=C3\CC[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)CC[C@H]12	253500741	TWJCNVOIEMSYGV-HKVDLKRGSA-N	572.878	8.431	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H]([C@H](C)OS(=O)(=O)c5ccc(C)cc5)CC[C@H]4[C@H]3CC[C@@H]2C1	257356844	KQXNMPZKGZHXNM-LKTYUWKSSA-N	530.727	5.858	30	50	KKEA	
C#CCCCCN1/C(=C\C=C2\CCC/C(=C\C=C3\N(CCCCC#C)c4ccc(S(=O)(=O)O)cc4C3(C)C)C2=S=C2C=CC(=NC(=O)CCCC(=O)O)C=C2)C(C)(C)c2cc([S+](=O)(O)O)ccc21	328579079	NZZLONDFFAWKEB-RAVRFBKLSA-O	979.276	10.471	30	50	KKEA	
COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cocn2)C(=O)c2ccc3nc(C)ccc3c2)cc1OCCCC#N	2325838963	DVKSZQGQAUNSMM-WJOKGBTCSA-N	581.673	5.665	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2)cc1	672323	SYUCUYJSRZXWJT-XDCSYDRFSA-N	560.650	6.927	30	50	KKEA	
Cc1nc(SCCS(=O)(=O)Cc2ccccc2)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1	1141558	CNGZUPIHGVIZBA-UHFFFAOYSA-N	527.671	5.888	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	4068270	UOFXXVJASTWENW-QABMSTFYSA-N	509.602	5.896	30	50	KKEA	
C/C(=N/Nc1nc(Nc2ccc(C)cc2Br)nc(N2CCOCC2)n1)c1ccc(Br)cc1	8397186	FVOOAUKKZYUXCU-FDVSRXAVSA-N	561.282	5.121	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	8413455	LDMYPUOAPDOVQS-GDLZYMKVSA-N	523.633	5.912	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	8450878	ZREZDRVSQVMIAQ-DLJDGCESSA-N	694.757	5.702	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2C)cc1OC	9598266	DOEGIDHWYOMUEL-SLGOVJDISA-N	522.645	6.321	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	9985154	SFSASJUSQJUBDK-IBVKSMDESA-N	515.704	6.482	30	50	KKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc(OC)c1OC	18244275	CRJHXFPNGHDAIO-JOCHJYFZSA-N	504.505	5.418	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC	19760635	JWOQJTNGEITARA-HLADLETHSA-N	523.629	5.851	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	40165429	MJQIARGPQMNBGT-WWUCIAQXSA-N	565.968	10.343	30	50	KKEA	endogenous,in-man
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2	59603586	ZXGLJVVOZYJQSK-ROTAYESASA-N	568.626	5.441	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85587016	XVYPOHCSLJZFED-QZEVRULJSA-N	730.065	12.430	30	50	KKEA	endogenous,in-man
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Br)cc1	100183709	XDEOJAJPLXXYKA-UHFFFAOYSA-N	575.056	7.915	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	100523206	IVBXFHDOINPFHG-HKBQPEDESA-N	537.656	6.622	30	50	KKEA	
COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4c(Br)cc(Br)cc4Br)C3=O)n2)cc1	150341096	WSBPCWCMAGZWNH-KOEQRZSOSA-N	628.144	6.297	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C(=O)c1cc(Br)c2ccccc2c1O)c1cc(C(=O)O)cc(C(=O)O)c1	150390420	BWFPPIJUUNGFFU-UHFFFAOYSA-N	682.696	10.613	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150460461	ALQKXVGNBJDBLA-HYVCFMKYSA-N	661.777	7.107	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC	169818419	KOTNVNBHCWHDFC-UHFFFAOYSA-N	761.522	20.679	30	50	KKEA	
N#Cc1ccc(-c2nnc(COC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)o2)cc1	1875352799	PPEKJQFZVSATNC-UHFFFAOYSA-N	508.321	5.916	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2OC(=O)c2ccc(Cl)cc2)cc1	2531124	MUULCRJAEZJZID-KBVAKVRCSA-N	583.449	6.053	30	50	KKEA	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1	8846376	COAKUYHRDDZAQI-PUBOWXGGSA-N	508.761	5.751	30	50	KKEA	
CC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)O[C@@H](C#N)c1ccc(Oc2ccccc2)cc1	20512593	SVQHJDITYPKCJD-HBFSDRIKSA-N	505.206	6.490	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950941	LAKVDTKMUVCIII-OAQYLSRUSA-N	528.790	8.375	30	50	KKEA	
Cc1cc(Br)c(Nc2nc(N/N=C\c3c[nH]nc3-c3ccccc3)nc(N3CCOCC3)n2)cc1Cl	100520305	IDDOWSMSMUWIRG-MUXKCCDJSA-N	568.867	5.012	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCc1ccccc1	100678614	UFUJDUDMELDWTA-LJAQVGFWSA-N	538.575	5.895	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@H]([C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC	150340889	HWKVXMKNXIZHLF-LLPUSWRMSA-N	963.564	17.897	30	50	KKEA	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br	150345311	CQRCJOLFCXVADJ-GGGKMGHNSA-N	862.670	8.613	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCCC(C)C	150422324	ZCNQECCZCOAFAV-QMMFTLRZSA-N	691.803	7.191	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457422	GOTFXUMMRMZYHF-DNNDWWBDSA-N	641.771	6.744	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150477246	QNALETOPSUWILV-VEZPTTSMSA-N	651.766	7.170	30	50	KKEA	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	250703545	VADLDXMTZVOQGZ-ZSBSYDTGSA-N	774.392	6.473	30	50	KKEA	
CC1=C(c2ccccc2)[C@@]2(c3ccccc3)[C@@]3(C)C(=O)[C@@](C)(C(c4ccccc4)=C3c3ccccc3)[C@]2(C)C1=O	254795428	NBMUMLNUVRPNNO-RNATXAOGSA-N	520.672	8.207	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(OC)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	257361206	MGHUUVMVADBVMO-NCRXFZMKSA-N	763.072	11.543	30	50	KKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3c(F)cccc3Cl)C5=O)c(O)nc2c1	263585877	NNBKHXOLFJLVRV-FHLSJSRISA-N	517.896	5.799	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	1501017109	BFYYTWCCULRNIX-YZWNWEKHSA-N	860.149	9.331	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc3c(c2)OCO3)cc1OC	1111159	QFLZUQODKRTDAC-UVDDSOTQSA-N	552.627	5.741	30	50	KKEA	
CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccccc2)cc1	1245172	SBCDDAWGPSWJFK-UVDDSOTQSA-N	509.606	5.518	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2C)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	1422754	WOPKTOAFEOZQMS-IEXUWNMDSA-N	507.652	5.551	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	2860442	UQZUMERWRSXLEO-HNNXBMFYSA-N	597.366	6.372	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1OC	5431927	MVTQTQOWBAGXBC-BNHRFMORSA-N	551.687	6.079	30	50	KKEA	
Cc1cccc(OP(=O)(N/N=C/c2cc(Br)ccc2O)Oc2cccc(C)c2C)c1C	12462921	WEGOCNUQJFBTMP-AFUMVMLFSA-N	503.333	6.578	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccsc2)cc1OC	19723308	ITWIHCVXYVAJDI-PIKZIKFNSA-N	514.647	6.074	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	19762584	LQIXZGMQNMHKER-FZBPCLLLSA-N	510.030	6.061	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1	20171591	OBJGKHCFPASYGR-NDEPHWFRSA-N	514.622	5.200	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2ccccc2I)nc2c(c1-c1cccs1)CCCC2	33354133	IAESGHOPMRBSRE-UHFFFAOYSA-N	531.444	5.896	30	50	KKEA	
CCOC(=O)[C@H](S)Cc1ccc(OC[C@]2(C)CCc3c(C)c(OCc4ccccc4)c(C)c(C)c3O2)cc1	44126499	QZUSUWOXZPFSTN-NSJVFKKDSA-N	534.718	6.758	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)c(C(=O)O)c2)cc1	67970486	ASKXWSNJZHXDQX-UHFFFAOYSA-N	687.874	10.727	30	50	KKEA	
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95713829	QUKRIOLKOHUUBM-UHFFFAOYSA-N	518.163	6.115	30	50	KKEA	in-vitro
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(OC)c(OC)c1	97966778	DSLQPSVZQXDPCA-SSEXGKCCSA-N	558.675	5.511	30	50	KKEA	
CCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/CCCCCC	150343826	SKGWNZXOCSYJQL-IKVQWSBMSA-N	801.291	15.757	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O	150567043	NXXSEGVRTTVEEI-QPKMWZFCSA-N	720.969	11.510	30	50	KKEA	in-vitro
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]5[C@@H]4CC[C@@H]3C2)cc1	257347158	WEYZMRCZHLHLOW-PWEIZKSLSA-N	554.885	8.751	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br	861327	KQOWMLIMJYONIQ-IBVKSMDESA-N	524.455	6.019	30	50	KKEA	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191803	LMGFFYYMPQXCSU-FYSMJZIKSA-N	507.578	5.434	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(Cl)c2)c(C)c1	5357280	JYCUKPBWJZSVNC-QFIPXVFZSA-N	553.036	5.938	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccc(-c3ccccc3)cc2)[C@@H](C(=O)C(F)(F)F)N2c3ccc(Cl)cc3C=C[C@H]21	17652359	SURRITGOIOIUCH-GVAUOCQISA-N	503.911	6.540	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1	36178877	XHZMTTZICDAOHN-HWNQJZBBSA-N	602.753	7.835	30	50	KKEA	in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1	53319152	QTLVZYOFSGOZDZ-PMERELPUSA-N	533.584	7.312	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	85588324	WTBFLCSPLLEDEM-JIDRGYQWSA-N	788.057	11.062	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	87496076	VQFKFAKEUMHBLV-BYSUZVQFSA-N	858.340	10.483	30	50	KKEA	investigational
CCCCCCCCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103001723	VHHWBBIWXCXINP-UHFFFAOYSA-N	615.559	10.103	30	50	KKEA	
CCCCCCCCOc1ccc([C@H](CC(=O)OC)C2=C(O)C(=O)C([C@H](CC(=O)OC)c3ccc(OCCCCCCCC)cc3)=C(O)C2=O)cc1	217940254	GPHLLQKPQKUOBL-AQOUDTPCSA-N	720.900	8.935	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	245228696	CPICIMAOYNHTNT-RDCWZDOOSA-N	667.416	9.031	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@H]2C)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	252693842	FZFTUTOQKMIXAT-RIJXOBGXSA-N	735.827	5.429	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/N=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253502002	SZJMBFDWIKYQBS-PVKGHWNSSA-N	576.910	8.591	30	50	KKEA	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](C1=CCOC1=O)[C@@H]1C=C(/C=C/[C@@H]2C(=C)CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]32C)C(=O)O1	261492349	WQHWOZANSOUSAY-RKNJWGNGSA-N	664.880	5.368	30	50	KKEA	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12	1501015219	DTKFNXTYJHMTOP-DLRORBIYSA-N	674.904	8.302	30	50	KKEA	
CCCCCCCCCCOc1cc(-c2ccc(C=O)cc2)c(OCCCCCCCCCC)cc1-c1ccc(C=O)cc1	1848350140	QBIINBXJNLKGDH-UHFFFAOYSA-N	598.868	11.685	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O	14208575	HESSNRGIEVBPRB-QDDPNBLJSA-N	527.653	5.300	30	50	KKEA	investigational
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85588297	SVOUGFFDROZBJI-DNALCEECSA-N	812.079	11.394	30	50	KKEA	endogenous,in-man
CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCC	95918703	HOMYIYLRRDTKAA-HIMJKWBMSA-N	714.038	6.134	30	50	KKEA	biogenic,in-vitro
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCc1ccccc1F	100214873	UCYXHVPHLMJVKY-RUZDIDTESA-N	533.983	6.198	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1coc2ccccc2c1=O	100550639	NTRWZYNDDHPIKG-KTBRYMIGSA-N	592.648	5.819	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(CC)cc2)nc1C	100680009	UCRIWDVPWDXZCT-VWLOTQADSA-N	560.672	6.319	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(SC)cc1	100732580	VVHFZLSNRTVJLO-LPPUWEFUSA-N	535.662	5.131	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	150458802	FVOAECDJDNKZBH-WGGXKBPPSA-N	640.714	6.325	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463438	GWEAJFAZYLBVED-KBNMONRCSA-N	663.821	8.112	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533438	KQGBJEZYOYEOPW-RSMJNFLCSA-N	522.686	5.057	30	50	KKEA	biogenic
CCN1/C(=C/C=C(/C=C/c2n(-c3ccccc3)c3ccc(C#N)cc3[n+]2CC)c2ccccc2)N(c2ccccc2)c2ccc(C#N)cc21	685944461	OPXHBASPPOCWJJ-UHFFFAOYSA-N	635.795	9.298	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCC	1501017302	MBKBHFOACJJHAN-NBVWUYLUSA-N	567.940	8.924	30	50	KKEA	
Fc1ccc(-c2nc(-c3ccccc3)c(/N=C(/c3ccccc3)N3CCN(c4ccccc4)CC3)s2)cc1	2050025108	UERLHFMBSMJWSY-GXVXDJONSA-N	518.661	7.517	30	50	KKEA	
COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1OC	1430158	RNEFLBHOADPWOK-LJQANCHMSA-N	504.652	6.070	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(Cl)cc2)cc1	2030053	NOLBOUUVEQETBV-CAQRMWTPSA-N	508.061	8.739	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(OC)c(OC)c2)cc1	2030089	KWRXYIZHROWWHE-XKWLHOGNSA-N	533.668	8.103	30	50	KKEA	
Cc1cccc(C(=O)N[C@H](NC(=S)Nc2sc3c(c2C#N)CCCC3)C(Cl)(Cl)Cl)c1	2706791	DQSNGYQSAYNTIH-GOSISDBHSA-N	501.892	5.220	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2OCc2ccccc2)cc1	2757479	NXAZICIOEBUESW-UTONBFNKSA-N	551.683	6.835	30	50	KKEA	
CCOC(=O)c1cc2c(cc1Cl)N(CC)CC(/C=C\C=C1N(CC)c3cc(Cl)c(C#N)cc3N1CC)=[N+]2CCCS(=O)(=O)O	4558568	KWLMHMQSPVUPCC-UHFFFAOYSA-O	661.632	6.009	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	8415007	QIACYQXKJWAVDE-MMTVBGGISA-N	532.562	6.714	30	50	KKEA	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccc(Br)cc1	9019954	DOQOTQDKVINXDS-VTJDKEBTSA-N	504.336	5.330	30	50	KKEA	
Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCCCCCN3C(=O)[C@@H](CC(=O)Nc4cc(C)ccc4C)S/C3=N/c3ccccc3)C2=O)c1	150345314	GOKRPDKBVDXWNV-NQYQTXQESA-N	789.040	9.101	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC)c3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)c1OC	218051576	RITLMYZGXMUWKC-LLLIGWKVSA-N	620.654	6.326	30	50	KKEA	biogenic
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)N4CCOCC4)CC[C@]3(C)CC[C@]21C	245297271	SJUQBTKRFGXBGO-YUIBNRCSSA-N	539.801	6.187	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	253609519	XHRPOTDGOASDJS-KZNLMDEBSA-N	653.133	14.201	30	50	KKEA	endogenous,in-man
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@H]4CC(=O)[C@@]3(O)C2)cc1	257350669	ZFEOVDNNRKFJRG-KGDNEHIISA-N	572.852	7.484	30	50	KKEA	
O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1c(Cl)c2ccccc2oc1=O	334160992	QJQVMYTXMIOUPX-VWJSQJICSA-N	536.927	5.745	30	50	KKEA	
O=C1C(O)=C(/C=C2/Sc3cc(-c4ccccc4)ccc3N2CCCS(=O)(=O)O)C(=O)/C1=C/c1sc2cc(-c3ccccc3)ccc2[n+]1CCCS(=O)(=O)O	685944675	RTZBFHAMTVLWHU-UHFFFAOYSA-O	801.966	6.880	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)OCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	1772492730	UQHHSSJZGSONDE-JUYYLGCHSA-N	516.876	10.745	30	50	KKEA	
CCN1C(=CC=Nc2ccccc2)N(CC)c2cc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)ccc21	1875390514	BOWXVVDFYIWIAJ-UHFFFAOYSA-N	649.476	8.195	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1	688481	OQCCAFUIDVCOFV-FQEVSTJZSA-N	517.221	5.213	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458963	QEMRRNBETSHQPM-QCBOHVIISA-N	560.650	6.927	30	50	KKEA	
Cc1ccccc1NC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccc(Cl)cc2)c1C#N	2311075	WHPRCIYWJSMHPI-UHFFFAOYSA-N	527.049	6.874	30	50	KKEA	
COc1c(Cl)cc(Cl)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	9232652	DJLDTOKIFCJGDC-SANMLTNESA-N	521.444	7.459	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1	20065367	QKWLJBVDQKSNNY-SANMLTNESA-N	504.652	5.556	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1	100678338	HWYCZCRKQABHDR-SANMLTNESA-N	608.713	6.243	30	50	KKEA	
O=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1	136413553	WJWPLPNIXAVFPX-LBFZIJHGSA-N	538.640	5.727	30	50	KKEA	
CCCCCCCCCCCCNC(=O)OCCN(CCOC(=O)NCCCCCCCCCCCC)C(=O)COc1ccc(Cl)cc1	150384635	UKMWPSCITAOCGR-UHFFFAOYSA-N	696.414	9.842	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@@H](COC(=O)NCCCCCCCCCCCCCCCCCC)O1	150608322	PSOOPLNQRHCFFQ-COCZKOEFSA-N	723.181	13.509	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(Br)cc5c3OCOC5)CC(=O)O4)C2=O)cc1	217612678	ASDJEMNJUNRMLE-ISHMLTSJSA-N	535.346	5.381	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccc(OC)cc23)C4=O)cc1	263585808	MVXTYIHDSBYCAV-HWKLWZPUSA-N	601.655	6.874	30	50	KKEA	biogenic
Cc1sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(C#N)c1-c1ccc(F)cc1	2773130	LYVKHFBPIWAULN-UHFFFAOYSA-N	507.546	6.931	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2927096	PPDVPSDWFKHACX-KPURRNSFSA-N	530.020	6.029	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O	8860528	XPAXRSJGGFVTFM-RUZDIDTESA-O	538.683	5.782	30	50	KKEA	in-vitro
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	19770183	TVIMWXDXVPZHKE-HRFSGMKKSA-N	524.013	5.587	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(Cl)cc1Cl	19804579	GJHXNCDBOVBURW-DEOSSOPVSA-N	506.385	6.314	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(F)cc1	33354990	CDXRSUQFAPYXKQ-KJYTXNCISA-N	652.641	6.380	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	64859338	BXXNXBAVXQJVER-IJPAJFNPSA-N	592.935	7.152	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	85480941	SDNYRTVJOFMYIW-OIVUAWODSA-N	863.447	17.989	30	50	KKEA	endogenous,in-man
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1	97966913	HEEQRHZPHKVVPP-LJAQVGFWSA-N	544.623	5.014	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccccc2)cc1	100675283	JKRRAKCOZFODSC-XMMPIXPASA-N	548.661	6.226	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1	100679729	XWEJUKPOAWWIBU-RUZDIDTESA-N	562.688	6.713	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	100854040	XDGVTVKZRHJTIR-UHFFFAOYSA-N	512.713	6.476	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150474505	RIFRTGGQCDRODE-QMMFTLRZSA-N	691.803	7.335	30	50	KKEA	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	161601616	JFCFGYGEYRIEBE-YVLHJLIDSA-N	780.381	5.003	30	50	KKEA	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl	248287655	GNUAFQNRAAFJAY-CZOATELVSA-N	790.763	9.903	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	261520641	MKOKWBRPIBQYJJ-AGVHEDAYSA-N	972.396	8.108	30	50	KKEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492227	AMCGLWBXMGUNLP-PNGLLMKTSA-N	545.724	5.482	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1	718272	CLXOGWXCTKHVCL-DLLPINGYSA-N	508.618	6.420	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2OC)cc1OC	1123286	BWUAZFHBAMPFTM-UGDMGKLASA-N	538.644	6.021	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)sc2c1CCCCC2	2088442	KIGFTAGJKTXBQX-WMZOPIPTSA-N	519.980	6.651	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	2107696	YXQIRMHCTPBNCS-QHCPKHFHSA-N	529.992	5.557	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2sc(C)c(-c3ccccc3)c2c1=O	2679202	SULGXDDQRHNPHI-UHFFFAOYSA-N	508.668	7.261	30	50	KKEA	
Brc1cccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c1	8434806	NNZSBVHSGKUTOQ-YZSQISJMSA-N	510.440	5.321	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	8836675	SEXSWBQPTIBYIW-HXUWFJFHSA-N	510.999	5.798	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	9010200	BDIROGJSONMMGD-WXTAPIANSA-N	526.029	5.766	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c3N2)cc1	17130916	UTWQIDTZDATZCR-LPLGYCIKSA-N	515.561	5.862	30	50	KKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	28654649	RWIALJIVPUCERT-DRCQUEPLSA-N	526.758	7.107	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	97950906	WOJFBBAMSJUISJ-QHCPKHFHSA-N	537.041	8.185	30	50	KKEA	
Cc1cc(C)cc(C(C(=O)N(O)[C@H]2CCCC[C@@H]2N(O)C(=O)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1	100532469	UXJIDQVUTGVBNI-UWXQCODUSA-N	646.872	8.865	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2OC(C)C)cc1	100553845	XLUUKDLKKYWMFT-UBOZLPQGSA-N	551.683	6.630	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557436	WZXFVRSYNRSROX-MNNSJKJDSA-N	530.020	6.029	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(SC)cc1	100732603	NUXISBIELAMQPK-DNRSQYFGSA-N	535.662	5.131	30	50	KKEA	
CC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1ccc(Oc2ccccc2)cc1	239412554	SVQHJDITYPKCJD-GGPKGHCWSA-N	505.206	6.490	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253505920	OADZSFPWAGMTDV-NARGBEJISA-N	703.020	11.526	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)c(Cl)c4)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254839392	IWYABMCTSJQLMK-XMQCWVDVSA-N	931.476	6.919	30	50	KKEA	biogenic
C[C@H]1CC(=O)C=C2CC[C@H]3[C@H]4CC/C(=N\N=C5/CC[C@H]6[C@@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@H]7CC[C@]56C)[C@@]4(C)CC[C@H]3[C@@]21C	1857795436	SUDAZYBPONYEQT-VPXKAEIYSA-N	596.900	9.339	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cc(Br)cc(Br)c2O)C2=C(CC(C)(C)CC2=O)N1	825847	IRAWZXNAJKVOTF-GOSISDBHSA-N	527.253	5.473	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1O	1136919	IMETWJJBANOZMC-HXUWFJFHSA-N	514.397	5.046	30	50	KKEA	
CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1cc(OC)cc(OC)c1	2866435	RRGBSJYRSAXOKP-UHFFFAOYSA-N	565.655	6.512	30	50	KKEA	
CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	3977824	OBZHEBDUNPOCJG-RTOYRIAGSA-N	570.767	6.828	30	50	KKEA	in-man
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1OC	4788129	UMNQDRFZNBAWBB-GPNASLBKSA-N	551.687	6.079	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2F)c(C)c1	5919113	MAFHSWYDPNZOLU-NRFANRHFSA-N	524.570	5.257	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1OC	17970927	AXCFTEFLILHMEZ-WRGVRERRSA-N	589.088	6.380	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F	53305926	ZBTVEZAYTNGJOI-AFJIDDCJSA-N	550.577	6.947	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC	85810532	JADYBWICRJWGBW-UHFFFAOYSA-N	512.816	8.836	30	50	KKEA	endogenous,in-man
CCCCCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC	100893801	CNJQPMDVVKQWKL-HAVVHWLPSA-N	542.499	5.876	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c(N)nc3ccccc3c21	114358178	RRTPWQXEERTRRK-UHFFFAOYSA-N	593.901	9.096	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCC)CCCCCCCCCCC(=O)O	116451117	XXHBLSWAKHZVLN-JGCGQSQUSA-N	538.898	11.336	30	50	KKEA	in-vitro
CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OCC)c1C	150356093	YQVGXCJQSFTHOE-UHFFFAOYSA-N	703.367	7.358	30	50	KKEA	
CCCCCCCCCC[C@H](CCCCCCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@H](CCCCCCCC)CCCCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43	150372461	NWRUYRQLNMLUMB-ZRKBJOGQSA-N	985.084	16.386	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150460641	LXHVFFQYHQIHKY-IBGUXELQSA-N	707.874	8.511	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150477266	WUNPPVGYBQJZLO-ONQGDUAMSA-N	650.178	7.060	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150482801	ITUOTMFVHYQISU-VEZPTTSMSA-N	691.803	7.335	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	150565059	DFWGLDMQBSRTKG-GOQPZEPVSA-N	632.742	5.224	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1	245229035	LMISCJNEHIFLER-OIPVWHMQSA-N	742.291	8.859	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253503313	KNVVNPTUMKQDSI-KEWVPRRJSA-N	587.761	5.909	30	50	KKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5cc(C(=O)OC)cc(C(=O)OC)c5)o3)CC(=O)O4)C2=O)cc1	263585641	KXXYVPGXBXEKTB-KVURCKEDSA-N	608.555	5.364	30	50	KKEA	biogenic
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@H](c2ccccc2)N2CCCCC2)cc1	1775974982	AKTWZIXMSLDEEN-JGCGQSQUSA-N	556.779	8.681	30	50	KKEA	
O=C(COC(=O)c1ccc(-c2ccc(F)cc2)cc1F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1875352875	SJCAVLNCFUVMBX-UHFFFAOYSA-N	503.345	6.465	30	50	KKEA	
C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@@H]12	2080959833	VXHGZMADPGKYHA-OCLSIYBYSA-N	556.831	9.080	30	50	KKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccc(C)cc2)cc(OC)c1OC	1250327	ZYFUAQQTTQNKKR-XDCSYDRFSA-N	574.677	7.235	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1OC	4082344	BSHFYTWAZOXKIQ-XKWLHOGNSA-N	562.666	7.271	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@@H](c3ccccc3)C[C@@H]4C(F)(F)F)c2C#N)C1	8455851	XLYNOCUQHCNVHY-XHBKTUGNSA-N	519.980	6.507	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1cccs1	8846355	KOSGRGSZYAPMSN-JIYROHSKSA-N	526.746	8.527	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	100559104	IBBPXOSLUYBARN-BNHRFMORSA-N	572.101	7.113	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100559602	YLDRQZWRUAOEIV-VVFBEHOQSA-N	541.091	6.554	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(Cl)cc2)nc1C	100680309	LJAXNBAQJPPBRF-HSZRJFAPSA-N	567.063	6.410	30	50	KKEA	
Clc1ccc(COc2c(Br)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2Br)c(Cl)c1	150344768	OSGVHWPNRWAUKO-AMVVHIIESA-N	702.235	5.402	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150484758	PDEIGHZULVIIMG-MIOXIQPJSA-N	659.786	6.724	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12	248190174	KHTBQXMEHFNCNM-WIHSJIRLSA-N	512.694	6.726	30	50	KKEA	
COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533869	VLWUGOWENZPUIF-CXFBXBGDSA-N	714.987	8.010	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CCCc4c3[nH]c3ccc(Cl)cc43)C(=O)[C@@]12C	263586570	VVZPTPXQBLANKB-IZUCGRKOSA-N	547.007	5.371	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)N[C@H](C)c2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442951	PNNYGGJYQCSUGQ-XWADOLBASA-N	681.138	5.564	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1ccc(O)cc1	2081065463	HYPGZTAORBPAHX-LPJRZBLMSA-N	507.671	5.275	30	50	KKEA	
Cc1cccc(C)c1NC(=O)[C@@H](c1nccnc1C)N(C(=O)c1cc(-c2ccc(C#N)cc2F)on1)[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1	2325851444	ZVICDWWLNVNNRV-NLGDKJDOSA-N	681.769	6.678	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(COc3ccc(C#N)cc3)o2)C2=C(CCCC2=O)N1	689058	PCESBNYBAHEURR-MHZLTWQESA-N	559.420	5.494	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC	858167	UFXNAOYKNHJWPJ-XMMPIXPASA-N	522.395	5.287	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1	861312	KHQUNXVLPVWIQM-RCRUUEGKSA-N	574.073	6.210	30	50	KKEA	
C=C(C)C(=O)Oc1ccccc1Oc1c(F)c(F)c(Oc2ccccc2OC(=O)C(=C)C)c(F)c1F	2069049	JVODEHJWZRRXJC-UHFFFAOYSA-N	502.416	6.791	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC	2731697	UONYBUPCUXDFNQ-BCHFMIIMSA-N	512.071	6.007	30	50	KKEA	
N#Cc1c(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCC2	2801928	ZGAZAWZAWVXIIF-UHFFFAOYSA-N	503.052	6.494	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1	2926485	HOZIATCLFCATPS-YUDQIZAISA-N	544.047	6.332	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc12	2927661	XPDOTZOSMMGQHT-WVXBCFDCSA-N	511.618	5.790	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	8406558	PENRZMVNKWOFIT-FQEVSTJZSA-N	501.808	5.447	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	8450291	JTLSSSUGFQDQCN-WXTAPIANSA-N	515.411	5.239	30	50	KKEA	
COc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1COc1ccc(Cl)cc1Cl	8454542	OGYPSKRIVCADDI-XNWCZRBMSA-N	539.196	7.082	30	50	KKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	9043434	LXGHNPOMJXIZJG-LGGPFLRQSA-N	505.530	6.402	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	16729909	WZLBBQZZIGUEKU-HHHXNRCGSA-N	519.594	6.034	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950926	WNOLVXCIXADVNL-QFIPXVFZSA-N	591.904	9.184	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100669829	JFCLPWQIYVKUMZ-MMTVBGGISA-N	546.545	6.434	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1	150349633	WNIFXKPDILJURQ-FHAYHJGCSA-N	723.180	13.133	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426885	GFTKTQWWAQYFNS-JIYROHSKSA-N	662.577	6.631	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1	150435556	LOSQQCCTQRVVIX-QCRSBAEDSA-N	709.821	7.897	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150445731	QXFMDUZJAZNDKG-VMFRQMAUSA-N	631.751	7.098	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)[C@H]3CC[C@]12C	216030172	QZEIDYFAHGMHPU-UBIJSIRPSA-N	510.679	7.998	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5cc(OC)ccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	217924877	FGXVIBQRKDVLFF-BDWZVBCLSA-N	551.595	5.732	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3nc(-c5ccccc5)cs3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253387759	KSDGEPQEFBVELT-KMHDGCPXSA-N	939.097	5.904	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253504215	BALGDULYYHOAJB-ZFAKQYHBSA-N	638.955	9.290	30	50	KKEA	biogenic
Fc1ccc(-c2cc(-c3cs/c(=N/CCc4ccc(Cl)cc4Cl)n3/N=C/c3cnn(-c4ccc(C(F)(F)F)cc4)c3)on2)cc1	1875320690	VLYLVBKCUAFHLY-GXNDBXGWSA-N	671.507	8.548	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	861311	KHQUNXVLPVWIQM-YKGWIAGDSA-N	574.073	6.210	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	2776581	VLXLDFDHOQYYOH-HKBQPEDESA-N	539.628	5.864	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8413129	XQASWRBPCXGCEO-XMMPIXPASA-N	503.624	5.556	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	9680310	ZCFRLLZAVWCIRM-WINIVTDRSA-N	522.041	6.292	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416327	FVQNLOMMHFJLMS-WGDIFIGCSA-N	502.567	5.616	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCCCC)c(OC)c2)cc1	16730027	IALZFGZBKJIVTJ-NDEPHWFRSA-N	533.621	6.425	30	50	KKEA	
CCCCCCCCCCCCCCO[C@@H]1[C@@H](OCCCCCCCCCCCCCC)[C@@H](OC)O[C@H](CN)[C@H]1O	49881690	DJVFNDPRLMVKKO-KJQSSVQNSA-N	585.955	8.850	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	59595927	MCWDVWIPHJOPBP-QHCPKHFHSA-N	527.415	5.169	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	86022768	BVKCQBBZBGYNOP-UHFFFAOYSA-N	535.042	15.070	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	87520299	BLGKYYVFGMKTEZ-SGUSGNBCSA-N	702.071	7.611	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97950756	ZIPKTQLZRBQNEO-QFIPXVFZSA-N	601.910	8.639	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC)cc3)c3cc(C)ccc3n2)cc1	98050386	NEEQNCZVCILIBT-UHFFFAOYSA-N	509.646	7.771	30	50	KKEA	
CCCCCCCOc1ccccc1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O	100040360	OWYJQLGUBRFZPJ-UHFFFAOYSA-N	550.703	7.615	30	50	KKEA	
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	100985757	KOGAJBXEFRAPAQ-MRXNPFEDSA-N	564.748	6.141	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C	150427658	QSUZWZDAXVEFJU-MIOXIQPJSA-N	642.730	6.549	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C	150448823	FNNBOMBCALBAGJ-WGGXKBPPSA-N	640.714	6.325	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC	150457064	FZIFKBJLIYHAAG-ZRUWLVFBSA-N	642.774	7.612	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150463522	KLHFHAIGLXADFB-QBCYBHDASA-N	645.778	7.344	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)[C@H]3CC[C@@]12C	257349765	QZEIDYFAHGMHPU-IKEPIMNLSA-N	510.679	7.998	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261490471	ARBKTKAUJNRJQD-ACTKWLKRSA-N	572.878	8.431	30	50	KKEA	
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccc(OC)cc34)C5=O)cc2c1	263586682	WXOQCMVGFNDJMF-GPBZHFFBSA-N	548.551	5.507	30	50	KKEA	biogenic
CC(C)C/C(=N\c1ccc(COC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C1=C(O)CC(C)(C)CC1=O	1857524441	NPQLJRFJRUQEMA-GQVZARDDSA-N	680.798	7.822	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCc3ccc(Cl)cc3Oc3ccc(F)c(Cl)c3)NC[C@@H]3CCCCO3)CC2)ccc1[N+](=O)[O-]	1875320189	KJKLPJPGMJXCBS-SANMLTNESA-N	660.574	7.069	30	50	KKEA	
CCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(CC(C)C)cc4)nc4ccccc34)c2C#N)cc1	2108102	HNPRNNGCQBGLON-UHFFFAOYSA-N	529.709	8.824	30	50	KKEA	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cnn2c(C(F)F)cc(C3CC3)nc12	2781050	UIPSVDTZIBJQKB-UHFFFAOYSA-N	524.368	5.679	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2925200	LFXSNJLWQWCDRC-IVCQMTBJSA-N	524.957	5.292	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(Cl)cc2)c(C)c1	5357235	AECKIEFARABMBS-NRFANRHFSA-N	539.009	5.548	30	50	KKEA	
CCCOc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	9327508	FERUFQUYQKNRQF-ICACTRECSA-N	510.634	6.795	30	50	KKEA	
CCOc1cc(/C=N\Nc2ccccc2Cl)cc(Br)c1OCC(=O)NCc1ccccc1	32465097	ILOWBLJMTJKGAA-MBTHVWNTSA-N	516.823	5.642	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1	59627002	OQDHZDWCCYGKEM-MRXNPFEDSA-N	576.948	6.225	30	50	KKEA	
CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O	64454549	HJZFRHKAXRLQSG-RGEXLXHISA-N	540.229	5.320	30	50	KKEA	
O=C(N[C@@H](c1ccc(Cl)cc1)[C@@H](/N=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1	140898586	KXXAWMDWJDXTAO-YRFMJXHESA-N	542.293	8.632	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150417228	HCAHEUHRPNCUGH-QJGFIUGVSA-N	643.787	6.886	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C	150424791	CTAWVJVNFGXURT-QMMFTLRZSA-N	742.703	8.358	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150463395	NAZIKHTWASDAMV-PLQDCEFPSA-N	685.868	8.056	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(C(F)(F)F)C(F)(F)F	169795511	QDMSRGGEFLUJOO-GNSDDBTRSA-N	762.116	9.324	30	50	KKEA	
COc1ccc(Br)cc1/C=C1/C[C@H](C)C/C(=C\c2cc(Br)ccc2OC)C1=O	252516737	WGGLZKRIXPJDJG-CYTZHPSJSA-N	506.234	6.695	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	254816439	GKLODRKAVQZDTM-NVRPYQQASA-N	597.025	12.929	30	50	KKEA	
NC(=O)c1cc(-c2cs/c(=N\CCc3ccc(Cl)cc3Cl)n2/N=C/c2cccc(OCc3ccc(F)cc3)c2)ccc1O	1875320716	VYMCMRXJFAKIBR-MAMTXKPISA-N	635.548	7.072	30	50	KKEA	
Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2C#N)c1	2533848	PIBUQDVIUNCHMW-UHFFFAOYSA-N	520.374	6.749	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1	2756207	PUFNNKRQCYLHDL-RUZDIDTESA-N	558.900	6.849	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C	5927672	QGTNYPHTZGXBSP-RUZDIDTESA-N	560.672	6.408	30	50	KKEA	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1	5944463	LOKPTJJGMWXYPT-WKULSOCRSA-N	514.478	6.606	30	50	KKEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	8398959	IUMUMPGNKFQTDX-MHZLTWQESA-N	536.459	7.851	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccccc1OC	14944944	SNZRSYCQYKRFIZ-KFDHSVMUSA-N	519.594	5.606	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Br)c1	97966793	XBKOPFMOZUEHHR-SANMLTNESA-N	550.449	5.951	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1[C@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1	100660272	MAJBDWQUVDTCDL-VWXIVLILSA-N	616.760	10.228	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(C)cc1	100693449	BCLZXYAPMHGUCZ-AREMUKBSSA-N	569.079	8.843	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	100871301	SKSKDZIZPSTUBH-IZHYLOQSSA-N	565.717	5.390	30	50	KKEA	
C/N=C1/C(c2ccc(Cl)c(Cl)c2)=C(O)c2ccccc2[C@@H](O[C@H]2c3ccccc3C(O)=C(c3ccc(Cl)c(Cl)c3)/C(=N\C)N2C)N1C	150431092	YURDEIHQQKBOOP-KRTBVXIDSA-N	708.473	9.814	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445326	DBTSEWGIPDXBLH-QMMFTLRZSA-N	668.724	6.170	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@H](C)c1ccccc1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@@H](C)c1ccccc1)C(=O)C(O)=C2C(C)C	150473910	QZMZXIWBPGRBOD-BDCGSQRTSA-N	724.898	9.781	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@@H](OC(C)=O)[C@@H]([C@@]23CC[C@@H](C[C@H]2OC(C)=O)C3(C)C)S(=O)(=O)c2ccccc2)COC(C)(C)O1	216533604	ONJFTOBFUWLCRF-ZOQKFUOLSA-N	684.848	5.820	30	50	KKEA	
C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](Sc2ccccc2)[C@@H]1OCc1ccccc1	222235025	OZARVANREPUDBF-BVMCXEQJSA-N	582.762	7.462	30	50	KKEA	in-vitro
CCCC(=O)OCC(=O)[C@@]1(OC(=O)CCC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CCC)C[C@@]21C	253506176	QKTADHMUJJPNMQ-MKKATQRFSA-N	602.740	5.949	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)c(Cl)c4)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	254392145	BRUACYJYMUOONR-VKFBJWTQSA-N	889.439	6.349	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596113	MLENNGHSIKYQRU-HONJXVLYSA-N	683.198	5.361	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501015234	LCKJYJKOGOEUAZ-NMTYEUOSSA-N	903.233	11.010	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NC[C@H]2CCCN2C(=O)C2(CC=C)CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl	1776004944	SKBFWKAAIUYBJF-MUUNZHRXSA-N	719.732	6.689	30	50	KKEA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1	2520061	AIEWZALHGJOWFH-WPWMEQJKSA-N	517.003	5.059	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(Cl)c(C(F)(F)F)c3)c2C)nc2sc3c(c2c1=O)CCCC3	2679232	MCFOAPBSOIJHKW-UHFFFAOYSA-N	592.108	7.578	30	50	KKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1	19202482	LLJXFFJGMGLGNS-PMERELPUSA-N	520.080	6.795	30	50	KKEA	
COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	22170740	OPCHRDGCKYESHK-ZOYWYXQUSA-N	500.598	6.906	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1	53354711	NAJLLHGWNKKCAO-HSZRJFAPSA-N	542.813	6.211	30	50	KKEA	
CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	64857570	VMFBZOVDPMVFHJ-YKKCXQPRSA-N	646.939	5.324	30	50	KKEA	in-vitro
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O	96095521	SFHGEOGVGJYLEK-USQBYQOHSA-N	749.023	12.290	30	50	KKEA	in-vitro
O=S(=O)(Oc1ccccc1Cl)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)Oc3ccccc3Cl)ccc1-2	97950727	APOMSXHCRDIIOB-UHFFFAOYSA-N	651.549	7.374	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	100681104	UTYNMPUDOPFQRZ-HHHXNRCGSA-N	598.677	6.992	30	50	KKEA	
N#Cc1ccc(C#N)c2cc(/C=C\c3ccc(/C=C/c4ccc5c(C#N)ccc(C#N)c5c4)cc3Br)ccc12	101144557	JDSKAINDZBCROD-YDCWOTKKSA-N	561.442	8.583	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1F	150384183	CBVKJEBZJXDTHC-FQLPYIGMSA-N	652.641	6.380	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150401355	YMVLZIVZGIELPG-VKGTZQKMSA-N	646.600	6.229	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	150567328	YMYQEDCYNANIPI-YHPPCQIISA-N	728.109	8.167	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2[C@@]1(C)CCC(c2ccccc2)(c2ccccc2)O1	245391946	OHAANEIIOVTZON-DYTIMTQYSA-N	508.746	8.647	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C	252694469	LECFLFJCNVVCCI-ILWCVTRJSA-N	590.761	9.322	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525140	RYYYEQDZTJMHCQ-IHKKVMTKSA-N	500.808	9.884	30	50	KKEA	
Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Nc4cc(C)ccc4C)ccc2-3)c1	675864	GRZALDBFOBMUOW-UHFFFAOYSA-N	561.685	5.729	30	50	KKEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c(OC(=O)c2ccccc2)c1)c1ccccc1	2530385	PHJCUXNEJINRIV-RDRPBHBLSA-N	534.977	5.091	30	50	KKEA	
C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1	2868666	BZFZQSRCCYXUFY-UHFFFAOYSA-N	501.450	5.141	30	50	KKEA	
CCCCOc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cc(-c3ccccc3O)n2)cc1	6041170	BWQUGYLUPIKCQY-RDRPBHBLSA-N	517.427	6.904	30	50	KKEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	8398966	IUMUMPGNKFQTDX-HHHXNRCGSA-N	536.459	7.851	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cccc(F)c2)cc1OC	20367638	XZKJPCMGDFFRMT-SMSORMJASA-N	526.608	6.152	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1	36178926	XHZMTTZICDAOHN-KKUMVYOXSA-N	602.753	7.835	30	50	KKEA	
CCCCCCCCNC(=S)NCCN(CCNC(=S)NCCCCCCCC)CCNC(=S)NCCCCCCCC	101162542	BWPLCPVNAXASDG-UHFFFAOYSA-N	660.165	6.762	30	50	KKEA	
Cc1ccc(S(=O)(=O)OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1	150561591	UWKYJUWMVCYLNX-BWQHEFHFSA-N	892.957	7.008	30	50	KKEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cc(OC)c(OC)cc3OC)C5=O)c(O)nc2c1	263585450	ITUZLFVORDADMQ-JYYMDEETSA-N	555.539	5.032	30	50	KKEA	biogenic
C=CCCC[C@H](C(=O)NC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1)c1ccccc1OC)c1ccccc1	1875294939	YPZTUDOXCQBVAZ-VBTAUBHQSA-N	686.274	7.457	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc(O)c2)cc1	1461088	RTYGDAVITRRDKH-DFXYEROKSA-N	540.616	5.418	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2[N+](=O)[O-])c1	8450284	YIVKNYGSDRLGHB-ZIIROOFJSA-N	640.689	5.896	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16729988	TXUZIRZGSAPCSH-MHZLTWQESA-N	503.595	6.416	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	59596138	WLSNVHVFDLTDLC-MRFDPFKHSA-N	529.564	5.016	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccccc1	100564805	NAVVCAFGVXOQBK-YJNPBZNESA-N	563.694	7.122	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	100701601	QUOSMCFHZJLUNC-NRFANRHFSA-N	543.432	8.140	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1	263585941	OBOSRLXSIHLKNW-VWLOTQADSA-N	507.026	7.457	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCc2cccc3[nH]ccc23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595855	HAAREGSXUYOKQT-NNQZDPBTSA-N	661.107	5.778	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	888089278	SDLLZQLFPYRLFM-VPQXBJNXSA-N	610.999	5.397	30	50	KKEA	
COCO[C@H](C)c1cc(F)c([C@@H]2NC(=O)N(Cc3ccccc3)C(c3ccc(Br)cc3)=C2C(C)=O)cc1Br	2325835356	JPQMZIVMFRMZQB-CLYVBNDRSA-N	646.351	7.299	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(Br)cc2)cc1	2185565	RTAJDTNBBMIRIQ-YUDQIZAISA-N	588.498	6.442	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(F)cc2)nc1C	16805387	LBZQONRAOMYBRJ-FQEVSTJZSA-N	510.518	5.164	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	20146226	NLJWUDLATOVVSB-BYXUUWECSA-N	514.449	6.705	30	50	KKEA	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	25782828	YXWCBRDRVXHABN-RYMFKXGFSA-N	510.392	7.931	30	50	KKEA	in-man
CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	43352736	MLKLDGSYMHFAOC-AREMUKBSSA-O	566.737	6.563	30	50	KKEA	in-vitro
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccc(Cl)cc3c2=O)cc1	59844673	BAXQRYJHVNFLRS-AREMUKBSSA-N	534.008	5.802	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150339448	UJVUMTUBMCYKBK-JULCEDCESA-N	891.023	7.841	30	50	KKEA	in-vitro
O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)O)C=C1Br	150340987	XGEHUIVKAMUHDA-UHFFFAOYSA-N	985.551	9.156	30	50	KKEA	
N#Cc1c(/N=C/c2cc(I)c(OCc3ccccc3)c(I)c2)sc2c1CCCC2	150356546	XJPGZPAFYGCYNO-UVHMKAGCSA-N	624.285	7.037	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	150385557	ZHPQLLDBXUYCLU-IEZKXTBUSA-N	655.651	6.202	30	50	KKEA	
Cc1ccc(N2/C(=N/c3ccccc3)SCCCCS/C(=N/c3ccccc3)N(c3ccc(C)cc3)/C(N(C)c3ccccc3)=C\2N(C)c2ccccc2)cc1	150547602	DXRBOGSFGMOWPE-FNFUYKAUSA-N	773.088	12.651	30	50	KKEA	
COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3ccc4c(c31)O/C(=C\c1cccnc1)C4=O)c(=O)n2CC(C)C	263584859	BPYJYHXKGILTJK-UTVZRWHFSA-N	522.557	5.118	30	50	KKEA	biogenic
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492226	AMCGLWBXMGUNLP-NHEVCZRZSA-N	545.724	5.482	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2cccc3[nH]ccc23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442716	GTLHGIQIXZLILJ-IWZMQSCNSA-N	705.160	6.090	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc3c(c2)OCO3)cc1	861039	XONPCGYGGUGLMB-WTYVLRPYSA-N	501.579	5.271	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC	1427264	SUJSHHAROWEXNE-QLXKLKPCSA-N	518.610	5.905	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C	5355759	PQNKSDPCPCKJGW-LJQANCHMSA-N	531.417	6.026	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	27547419	GFBPNEGEURKNGS-JOCHJYFZSA-N	506.927	6.741	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	32786368	ZJVVOYPTFQEGPH-GLIYQNSVSA-N	650.130	12.684	30	50	KKEA	endogenous,in-man
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	100690748	VONVIVQCDRGQAX-WVXBCFDCSA-N	579.715	5.677	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	100726541	FTJLDFRDSDPRPM-HSZRJFAPSA-N	605.931	9.574	30	50	KKEA	
CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	100969865	KSYZCRJODFWSSC-UHFFFAOYSA-N	573.284	10.081	30	50	KKEA	
CCCCCCCCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118918068	VYQZKFDYFAVOLO-RLUAZTLVSA-N	655.105	14.319	30	50	KKEA	biogenic
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	150384799	RFHOVXJLKWHJPN-IEZKXTBUSA-N	628.644	6.433	30	50	KKEA	
CCCCCCCCOc1ccc(/C=N/c2ccc3c(c2)C(=O)c2cc(/N=C/c4ccc(OCCCCCCCC)cc4)cc(C(=O)OCCCC)c2-3)cc1	150396396	KWTYHEUNZKSXSA-JHKUMVJASA-N	743.001	12.835	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@@H]1c1cccc(Br)c1)c1cc2ccccc2o1	150461640	RUMYUXWZDGIPOO-HHHXNRCGSA-N	654.567	8.275	30	50	KKEA	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150479445	PDMDNGJPODFPCH-QMMFTLRZSA-N	635.767	7.505	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC)c3OCCc3ccc5c(c3)CCO5)CC(=O)O4)C2=O)cc1	217992922	UHVNGFMVRAAZOP-XTYFKDDUSA-N	590.628	6.317	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1ccc(O)cc1	253501572	HYPGZTAORBPAHX-QEPQNFDZSA-N	507.671	5.275	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	253501806	VVPXASQNOLYBCR-XEKXPWNRSA-N	673.932	5.792	30	50	KKEA	
CCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253502689	OWFITFPJEGOCHV-LWTWUGSDSA-N	570.943	11.979	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	261518554	HLIJNIKSBCIDGO-HPKZQFQUSA-N	862.196	5.211	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501016442	WBOZIXHPUPAOIA-JCOQVFCVSA-N	810.255	10.284	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017483	ZZQWQNAZXFNSEP-HJBCWPNNSA-N	890.319	10.111	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2Br)c1	648543	GQPIICZHNMFQIU-VWLOTQADSA-N	540.454	5.814	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(F)cc2)cc1	2543916	ZFPLEXNXNWULHA-DHRITJCHSA-N	502.365	5.137	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccc(C)cc1[N+](=O)[O-]	8440511	ANWCJBLXEARRES-LJAQVGFWSA-N	633.499	6.255	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1	9071733	SXGZJCAGMVXKRU-LJAQVGFWSA-N	526.677	6.011	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCCC)c(OC)c2)cc1	16729970	YRHDKANVVZVZMN-CUBQBAPOSA-N	537.653	5.810	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	20081457	VFBRRMSRZRNELH-MHZLTWQESA-N	524.658	5.054	30	50	KKEA	
Cc1c(CCC#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	20132265	LKNFDTYOAXAXGE-UHFFFAOYSA-N	510.645	6.035	30	50	KKEA	
CCOC(=O)c1ccc(NC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	95100482	FOHBKEGDBOPXFE-AAEUAGOBSA-N	643.246	6.674	30	50	KKEA	
CC1(C)C(/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21	96068399	OHOQEZWSNFNUSY-UHFFFAOYSA-O	912.029	5.129	30	50	KKEA	in-vitro
CCCCCCCCCCCCOc1ccccc1NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O	100813133	JOPZQLTVGBHRJJ-UHFFFAOYSA-N	514.688	6.024	30	50	KKEA	
CCCCCCCCCCCC[C@@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	150345290	JQADLJKVUIDLRH-UUWRZZSWSA-N	778.649	12.163	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150349728	GELIGHKGWPOTMD-KEEVHDRGSA-N	640.571	6.721	30	50	KKEA	
CS(=O)(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1	150371830	CILSTBQZISAPNO-GBEVQUFSSA-N	806.937	7.165	30	50	KKEA	
CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1c(Br)cc(Br)cc1Br	150397903	UWPLNCJJKBJIRZ-XYGWBWBKSA-N	632.563	6.942	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	150567619	MEAZTWJVOWHKJM-HIIAJUEOSA-N	892.335	10.335	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163652781	IJDRCJGYWUCJTR-YGIVHSIPSA-N	828.109	8.619	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	253389785	FPXSAVMIPWIPHN-MLSLEFIRSA-N	617.496	5.799	30	50	KKEA	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	253503147	GUYZSCCGONIRKK-AUMYNAPHSA-N	578.750	5.523	30	50	KKEA	
Cc1ccc(/C(=N/c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)N2CCC(Cc3ccccc3)CC2)cc1	1857800452	DJRSGNXUHQGQMV-GUPKEBGXSA-N	562.182	9.472	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	649471	CLISYCFXCUKRNB-RUZDIDTESA-N	515.528	5.824	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	2927485	JVHRMJASSYUKKW-NJHZRGNWSA-N	507.630	6.580	30	50	KKEA	
Brc1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(Nc3ccccc3)n1)OCO2	8935103	IFEXWOKKENPIQB-DHRITJCHSA-N	504.348	5.296	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccs2)cc1OC	9598275	IELDSQJFOKRGPB-ACSYHNTCSA-N	514.647	6.074	30	50	KKEA	
Cc1ccc([C@@H]2C[C@](O)(c3ccc4ccccc4c3)[C@@H](C(=O)c3ccc4ccccc4c3)[C@H](c3ccc(C)cc3)[C@@]2(C#N)c2cccc(C)c2)cc1	150493465	FKCUKXQZBVUVHA-RIRFVRBKSA-N	675.872	11.038	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCC(=O)O	220111486	UDVUYIQAYAGAPJ-UHFFFAOYSA-N	606.882	6.839	30	50	KKEA	
N#C[C@H](C(N)=O)[C@@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1	226877076	PNWGDFJSFHZKND-QTJGBDASSA-N	570.472	5.349	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226292	PGLAVFHFQCBDAZ-ILVXCRACSA-N	980.552	7.019	30	50	KKEA	
COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O	255222521	KFUFLYSBMNNJTF-RUCIQRESSA-N	815.998	5.049	30	50	KKEA	biogenic
COc1ccc(C(=O)O[C@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]5[C@H]4C[C@@H]4O[C@@]43C2)cc1	257356847	KQZNNHHBRGZDCQ-JSJFKPDWSA-N	536.797	8.473	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	8433249	CPGNKBXILRHJNY-QHCPKHFHSA-N	548.661	6.026	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1	53354708	NAJLLHGWNKKCAO-QHCPKHFHSA-N	542.813	6.211	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	85585084	AJFWREUFUPEYII-PAHWMLEVSA-N	790.073	11.286	30	50	KKEA	endogenous,in-man
Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	97970955	DXYCMAVYPSEBEB-PMERELPUSA-N	540.660	5.183	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100583199	NBGFRSMHANGMDW-JPZYQRIQSA-N	604.099	6.437	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(Br)c1	100673856	MUZUFURXRCREBI-KSNOWIBYSA-N	568.464	5.172	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	100679384	RECMOFRKXWMAEW-JOCHJYFZSA-N	589.497	6.897	30	50	KKEA	
CCCCCCCCCCCCNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1CO	101358616	PKBAHLATVMBYGR-AZWXHJKFSA-N	569.783	6.671	30	50	KKEA	
CCCCCCCCCC[Si](CCCCCCCCCC)(CCCCCCCCCC)CC[Si](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC	169818495	SRUMEPWGHNJFOI-UHFFFAOYSA-N	931.894	24.728	30	50	KKEA	
C=C([C@H](CO)C[C@H](O)C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169832362	RTZZLFCCMUSLCI-BZOBLLTISA-N	549.457	5.861	30	50	KKEA	
O=C1C[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1	217939091	WVRVLVPECKTFRC-PVYGGJOHSA-N	531.564	5.695	30	50	KKEA	biogenic
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1C(F)(F)F	230027202	LIVYZLWPRDTFGB-NQHRYMMQSA-N	594.561	5.592	30	50	KKEA	
COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1	230027480	LPZWASJGDVNTTC-QLBJFCOMSA-N	594.561	5.592	30	50	KKEA	
CCCCCCCCCOc1ccc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]3(C)C2=O)cc1	390834806	ASXCKFFVMRQIIU-JRFUWDIESA-N	514.750	8.943	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	2858752	VJENFOURUFQDKT-KRWDZBQOSA-N	525.487	5.085	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	8860514	DUUSFCFZBREELS-WWBBCYQPSA-O	769.122	12.382	30	50	KKEA	in-vitro
CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n1	16448441	YFUVVIMCVFCEMS-UHFFFAOYSA-N	521.602	6.400	30	50	KKEA	
CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC	58649696	LRIPXDCMGANCAE-PKTZIBPZSA-N	567.657	5.268	30	50	KKEA	in-vitro
OC[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150343729	IVWMVBZXKIOILW-MDZRLIFHSA-N	648.106	6.689	30	50	KKEA	
O=C(Nc1ccc(-c2nc3cc(Br)c(NC(=O)c4ccc(/N=C/c5ccccc5O)cc4)c(Br)c3[nH]2)cc1)c1cc(Br)c(/N=C/c2ccccc2O)c(Br)c1	150354907	DTHWOBSFBIKWGY-UNQIJADKSA-N	986.313	11.697	30	50	KKEA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCc3ccccc3C#N)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	150489114	FCIABVXVFQVNNS-PGNBASISSA-N	771.633	6.024	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	226917598	CEDHVXMBSQRJTQ-FRXPANAUSA-N	512.650	6.785	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)OC2=C(C(=O)C[C@H](c4ccc(OC)cc4)C2)[C@H]3c2ccccc2)cc1	239164758	MVURFWVERIYHRR-NGBRXVAQSA-N	506.598	6.619	30	50	KKEA	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	250703541	VADLDXMTZVOQGZ-VOGVJGKGSA-N	774.392	6.473	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1	253502273	BVMVRPVYRJQROP-BKQZDTFHSA-N	556.872	9.095	30	50	KKEA	
Cc1ccc(/C(=N/C[S@@+](=O)(O)c2ccccc2)NC(=S)N(c2ccccc2)c2ccccc2)cc1	334159375	LLDSHQUQASTGSU-UHFFFAOYSA-P	500.669	6.444	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(F)cc2)cc1OC	647977	YYJNCXIYHAURDF-NGOKVRLYSA-N	505.586	5.690	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccccc2Br)c1	648518	KMQFJGJDSFMVHI-VWLOTQADSA-N	526.427	5.568	30	50	KKEA	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc(Br)ccc3OCc3ccc(Cl)cc3Cl)n2)cc1	4044943	ZYHVBZINYPNHCC-PUHLOBNQSA-N	669.367	7.923	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(Br)ccc2OC)cc1	19774810	PQJJSAZGUULVDW-DEOSSOPVSA-N	512.400	5.178	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCC	64858722	HWBAKTCCNWQOTL-SSEXGKCCSA-O	610.903	8.923	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	95631306	WLWWVTPUDQTUJU-KDXMTYKHSA-O	736.162	12.007	30	50	KKEA	in-vitro
Cc1cc(F)ccc1[C@H]1CC(=O)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	116131702	GMZGGIIEDNOWCW-SPLOXXLWSA-N	504.446	6.691	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	245229411	XHNIYRRYQDMUPY-DIKHQHBXSA-N	589.688	6.435	30	50	KKEA	
CCc1ccccc1NC1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	253387630	IZDYRXBFTDBGQL-NGZGZMSRSA-N	772.892	5.062	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253504358	CDARBWAJYBBEIL-AOEYFENESA-N	646.909	9.219	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	257198939	MONAOJUXJOXWQB-SFPHBOFTSA-N	738.962	10.123	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	257350440	XMGNMSAMPZFGJW-BHYCKXPLSA-N	558.869	8.161	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	1772820158	RLNHEXTWRDXJRW-CAFGHCHISA-N	562.835	9.301	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCOC[C@@H]2CN(C)C(=O)C2(CC=C)CCOCC2)c1	1875295254	VGKTXSFLKCHSMJ-VWLOTQADSA-N	650.625	5.047	30	50	KKEA	
O=C1OCCN1c1ccc(-c2cs/c(=N\Cc3ccc4c(c3)OCO4)n2/N=C/c2cc(F)ccc2Oc2cccc(Cl)c2)cc1	1875320682	UVIOJTKQAKLZCZ-XJCIGMMBSA-N	643.096	7.470	30	50	KKEA	
COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5oc(-c6cccs6)nc5C#N)CC4)ncnc32)cc1	2050024945	JYVGYYGSUBZPSV-UHFFFAOYSA-N	559.655	6.011	30	50	KKEA	
CSc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	696089	VTDUPFPVYLYMDJ-QFIPXVFZSA-N	512.473	5.809	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1C	1123850	HAANTQCRBOPHAB-AWEZNQCLSA-N	550.429	5.035	30	50	KKEA	
CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C	4261799	WXPNWDZVBHQEAA-XTQSDGFTSA-N	624.391	7.469	30	50	KKEA	in-vitro
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2sccc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1	25783571	KIXFEUJQJSGEGS-SIBVEZHUSA-N	522.592	7.076	30	50	KKEA	
Ic1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1	59696287	JMEJTSRAQUFNOP-TURZUDJPSA-N	577.430	5.229	30	50	KKEA	in-vitro
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1	95681727	ZFJPGQQBBNLQOX-GSVOUGTGSA-N	526.133	6.420	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(OC)c(Br)c2)cc1	100578660	WKPDYGDGBFXPSA-ONOMSOESSA-N	580.519	6.704	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1	150384185	CHVVQGHEFPJINB-DOEKTCAHSA-N	635.639	5.636	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150418209	IECSAWRQOZEICZ-XKNZNLGKSA-N	664.205	7.231	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150469564	NLGCCBHKMREHBL-CJJGVWJISA-N	634.135	6.446	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150472464	DEXMIHRCJXSOCU-ONQGDUAMSA-N	650.178	7.060	30	50	KKEA	
CCCCCCCCCCCCCCCCN1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@@]2(C)C1=O	253565029	HFSLLZAXTNWAJN-IVCVJKHQSA-N	541.820	9.596	30	50	KKEA	
CC(=O)O/N=C1\C[C@H]2[C@H](CC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@]2(C)CC[C@@H](OC(C)=O)C[C@H]12	257350503	XZLPTBXLHLBGFG-AEAFEVHZSA-N	501.752	7.568	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261490472	ARBKTKAUJNRJQD-FDIREXLUSA-N	572.878	8.431	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1OC	1194367	YOCGHQJKMDMKMA-UHFFFAOYSA-N	535.422	5.282	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Br)cc1	2061989	RIXJYSLSUUMODO-KOSHJBKYSA-N	514.847	6.417	30	50	KKEA	
Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S	2304584	SPQJEIATIQCGDE-FBCYGCLPSA-N	533.043	5.483	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccco2)cc1	8846682	YXJBVGKGKIRLFE-DWXRJYCRSA-N	508.540	7.040	30	50	KKEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)CCOC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12	14530905	JUQKGQALLPFDGF-HXUWFJFHSA-N	531.657	5.679	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl	97950908	PRZAENMOGHMALP-QHCPKHFHSA-N	537.041	8.185	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	100677700	LAPDXXYUJNBTIY-QFIPXVFZSA-N	538.597	5.647	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1	100679734	XWEJUKPOAWWIBU-VWLOTQADSA-N	562.688	6.713	30	50	KKEA	
O=C(NC(Cc1ccccc1)Cc1ccccc1)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/O	104168855	NOLMQFZJDOWUDN-CCFHIKDMSA-N	567.514	5.202	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1)c1ccccc1C(=O)Oc1ccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	150352015	BENVPNAGBNSUDL-YXCHESFLSA-N	732.800	12.457	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	253471272	OPACMWRZDCOYPZ-VWLOTQADSA-N	597.531	5.215	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	253495819	RJECHNNFRHZQKU-JMPVHVTESA-N	651.117	13.977	30	50	KKEA	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253505626	SXJXXDFKTCCRQQ-LLZRAFLISA-N	555.632	5.734	30	50	KKEA	
CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253533870	RVGUHRFMQGWNAX-HZTVLSDGSA-N	526.890	10.978	30	50	KKEA	
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccc(OC(C)C)cc3)c1)=C2	263586674	WVBTWJPWQQJHIA-UHFFFAOYSA-N	593.474	5.938	30	50	KKEA	biogenic
COc1ccc(C(=O)c2oc3cc(N/C(C)=C4\C(=O)C=C5Oc6c(C(C)=O)c(O)c(C)c(O)c6[C@@]5(C)C4=O)ccc3c2C)cc1	824651643	KIXJXEICLILJMF-DAMMQNOWSA-N	607.615	5.975	30	50	KKEA	biogenic
C=C(C(=O)N(C[C@H](CC1CC1)OC)[C@H](C(=O)Nc1ccc2c(c1)CCC2)c1nc(Br)c(C)cc1F)C1CC1	2325839345	QPTXUJQWMYYJHP-IGKIAQTJSA-N	584.530	6.070	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3	1896095	AADYFHUHTDEAFF-UHFFFAOYSA-N	565.742	6.077	30	50	KKEA	
CCCCN(CCCC)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CCCC)CCCC)ccc1-2	33353139	RWIKRYQUGRVKAQ-UHFFFAOYSA-N	577.813	6.075	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC	59735501	OOPIBKKGCVISMZ-PVAZPRTOSA-N	598.696	6.120	30	50	KKEA	
C=CCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(O)c(Br)c2)cc1Br	97982999	IQABBECQJZWHAN-UHFFFAOYSA-N	605.924	5.840	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCC2	100312464	XWRJFGIAELUOHC-UHFFFAOYSA-N	571.355	6.481	30	50	KKEA	
CCCCC[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100719390	URGZDZHNZBWSBI-SSDOTTSWSA-N	511.269	6.446	30	50	KKEA	
Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC/N=C(/c1ccccc1)C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O	150348866	SLOLCMHNLVSMTR-CWAJCWQHSA-N	646.747	7.903	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(NC(C)=O)cc1	150398255	LLOCQSSHYTUGSW-QKGCXDLZSA-N	731.960	10.801	30	50	KKEA	
CC(=O)C1=C(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)S[C@@H]2C[C@@H](C(C)(C)C)CC[C@H]12	245247561	WBJBIUBQWVNGAH-TZMHWPCISA-N	644.577	7.127	30	50	KKEA	
C=C[C@H]1O[C@@H](c2ccccc2)OC[C@]1(/C=C\[C@@]1(O)[C@@H](OCOC)[C@H]2CC[C@@]1(/C=C\Sc1ccccc1)C2(C)C)OCOCC[Si](C)(C)C	257355957	DXRRANUKLXLCII-DDOYVYJVSA-N	695.007	8.373	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	257356440	IAEKFZXJTDNGTI-LHBPPFLESA-N	542.870	9.190	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	1501015248	LDQFLSUQYHBXSX-RLMDRAOCSA-N	949.314	7.605	30	50	KKEA	
CC1(C)OB(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C	1848350150	SIBUCPJWEIWPQT-UHFFFAOYSA-N	584.374	7.292	30	50	KKEA	
Cc1c(Cl)cccc1NC(=O)COc1cccc2ccc[n+](CC(=O)Nc3cccc(Cl)c3C)c12	2325809636	RPMXOSNAFQINBG-UHFFFAOYSA-O	509.413	5.707	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)nc2sc3c(c2c1=O)CCC3	1895223	ZPEHTWCXFYZCBP-UHFFFAOYSA-N	543.736	5.371	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2758112	ZDAGKKOYVJLTEP-NLGDKJDOSA-N	556.102	7.480	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OC)cc2)c(C)c1	5357148	JKPRJFYAVIBODG-HSZRJFAPSA-N	548.617	5.293	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	27547422	GFBPNEGEURKNGS-QFIPXVFZSA-N	506.927	6.741	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC	96095496	WAYLDHLWVYQNSQ-CFBMXOPXSA-N	666.129	11.655	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)cc2)nc1C	100681439	YBGOHABOYLVKKK-FQEVSTJZSA-N	526.973	5.678	30	50	KKEA	
COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n1Cc1ccco1	102383423	UPELFXIQWKEEHL-UHFFFAOYSA-N	562.626	5.451	30	50	KKEA	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCc1ccc(I)cc1	150389043	ICZVKQXLTLCEQX-OGLMXYFKSA-N	682.580	7.289	30	50	KKEA	
O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2c(c1)Cc1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1-2	150601395	KAXSBNYGHZOYLQ-UHFFFAOYSA-N	890.455	8.875	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150669505	KJFUMXZZVYMQEU-CGGSYGIASA-N	857.921	7.637	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253504268	BCBXQCAEFQEDQZ-HCDRYLODSA-N	584.838	7.984	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253533406	JWCOSNOSGWGQBB-GFKPWYBFSA-N	520.670	5.542	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443348	JSTRCFFDULILDE-BSRFDTPUSA-N	667.111	5.003	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	4067576	SMBAHXCBDFRXKJ-WAIKUNEKSA-N	512.400	5.088	30	50	KKEA	biogenic,in-vitro
COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	12416294	OEHQGUJVKCXWJR-QUGAMOGWSA-N	504.583	5.602	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c(Br)cc1OCC#N	20271450	QAEMEOFEVULBTD-UHFFFAOYSA-N	513.432	5.333	30	50	KKEA	
OCC(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681853	ZVOWIXGGKDLFPF-VKHMYHEASA-N	500.095	5.623	30	50	KKEA	in-vitro
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1cccc(C(F)(F)F)c1	100527786	UCFGDMWVQZCNMP-WPWMEQJKSA-N	508.323	5.782	30	50	KKEA	
COCCN1C(=O)/C(=C\c2cc(I)c(OC)c(I)c2)S/C1=N\c1ccccc1	150345089	LUTMLALJKNZBIP-FWBDJVAPSA-N	620.250	5.155	30	50	KKEA	
CCCCCCCCCCCCSc1nc(Nc2ccc(Nc3ccccc3)cc2)nc(SCCCCCCCCCCCC)n1	150353730	WLGAEQZSNDWKKU-UHFFFAOYSA-N	664.086	13.385	30	50	KKEA	
COc1ccc(Nc2nc(C[N+]3(Cc4csc(Nc5ccc(OC)cc5)n4)CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1	150484419	OVVLWGCWQOOXPP-UHFFFAOYSA-N	638.843	7.008	30	50	KKEA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@@H]4[C@@H]3c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F	150664057	JDRWLVAGSXHNPM-BEPNPQETSA-N	670.545	5.777	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	198265247	HACDNRDNASOHSM-IBTAXAMTSA-N	903.218	9.314	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)c2C#N)C1	239321976	IZLLPMLNHRTFFU-MRAWALMUSA-N	612.541	7.704	30	50	KKEA	
COc1cc([C@H](CC(=O)N[C@H](CCSC)c2nc(C)no2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824896206	INOASZMUWRGGCG-AQSSFURASA-N	702.182	5.282	30	50	KKEA	biogenic
N#Cc1c(N(c2ccccc2)c2ccccc2)c(F)c(N(c2ccccc2)c2ccccc2)c(C#N)c1N(c1ccccc1)c1ccccc1	1857775503	GCGRXVMGBHYMDA-UHFFFAOYSA-N	647.757	11.979	30	50	KKEA	
N#Cc1c(SCc2ccc(Br)cc2)nsc1SCc1ccc(Br)cc1	1814404	ISPMELLTMVKJRE-UHFFFAOYSA-N	512.317	7.124	30	50	KKEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	2529704	LXZFROQKYOCTLD-OCSSWDANSA-N	569.422	5.744	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1	2923180	YSEBWIDQSSRRPZ-KBMIEXCESA-N	516.490	6.651	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	2925807	UIOLVNZBZQWHQL-HFJWLAOPSA-N	530.448	5.943	30	50	KKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	2927770	WSRGFFYDWFNGQI-FKAPRUDGSA-N	537.612	5.596	30	50	KKEA	
Cc1cccn2c(=O)c(/C=N/Nc3ncc(C(F)(F)F)cc3Cl)c(SCc3ccccc3)nc12	15906099	MGFSRRQOTOHKBW-XKJRVUDJSA-N	503.937	5.808	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	59844601	UPLMTDUXUSLCSR-QLXKLKPCSA-N	544.431	5.663	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100562434	SGOZMXQSZXFNOA-LYZGTLIUSA-N	566.912	7.794	30	50	KKEA	
COC(=O)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1	118918934	WFZXXMUJJKQVLZ-IKJJGWDISA-N	535.681	5.241	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150475146	VANUDINXPKNXCS-WGGXKBPPSA-N	657.770	6.500	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(N2N=C(NC(=O)c3ccccc3S(=O)(=O)O)[C@@H](/N=N/c3ccc(O)cc3Cl)C2=O)cc1	150594972	AAFSBMVDPXCRIT-UVINTRQRSA-N	802.416	8.790	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1C	150607740	CKFXXPMDFGHWRP-FOQAXWDGSA-N	660.796	5.921	30	50	KKEA	
CCCCCCCC/N=C1/N=C2C(C)=CC=CN2C(=O)/C1=C\c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158439	NYZVFFUYCRZXLJ-JXOXVOGVSA-N	548.756	5.201	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	1501017131	BLGKYYVFGMKTEZ-NAWZBQQVSA-N	702.071	7.611	30	50	KKEA	
COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	2332900289	WNWUMIPFLOKTEZ-GYJIKXMCSA-N	801.878	6.801	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	801121	DYNPIJUEKBZQGX-CHJDUVSTSA-N	552.583	5.471	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	1220882	FSSTVTSRHRIJES-VWLOTQADSA-N	526.427	5.220	30	50	KKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	2967183	SCLKKAJBUXLWRZ-UHFFFAOYSA-N	500.635	7.065	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1OC	6459991	AXCFTEFLILHMEZ-KEEVHDRGSA-N	589.088	6.380	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1	9043135	SKZVPBWBBAYSBV-KEEVHDRGSA-N	517.025	6.668	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	9067291	UIKMQHMIKDCUPA-FQEVSTJZSA-N	525.026	5.972	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85581070	MPWUZHVZZKSTPV-MADBQMNMSA-N	764.038	11.493	30	50	KKEA	endogenous,in-man
Cc1c(C)c(S(=O)(=O)/N=C(\N)NCCC[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2	97950262	MEGKXARLCPKZHJ-LJAQVGFWSA-N	662.809	5.033	30	50	KKEA	in-vitro
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	100677748	NOTZBEHHZQLBHN-JOCHJYFZSA-N	536.625	6.156	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	100732816	RFTHGYVUIMIHLJ-SQDLTUCFSA-N	581.665	6.201	30	50	KKEA	
CCCCCCCSc1nc2ccc(NCn3c(=O)sc4cc(Br)ccc43)cc2s1	100733523	PTPBPBNCWWGSJP-UHFFFAOYSA-N	522.559	7.567	30	50	KKEA	
O=C(c1ccc(Br)cc1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150345603	ZZUHWLUVQQXPAI-PSASIEDQSA-N	635.064	7.504	30	50	KKEA	
Oc1ccc(Cc2ccc(O)c(/N=C/c3cc(I)cc(I)c3O)c2)cc1/N=C/c1cc(I)cc(I)c1O	150351847	WIYQOGVJPVYXME-VVKIDXDZSA-N	942.067	8.019	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1N1C(=O)c2ccccc2[C@@H](Sc2nnnn2-c2ccccc2)C1=O	150391521	ZYSWTYWXGJBAFY-DIPNUNPCSA-N	681.947	10.323	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	150400486	NYGXGFMABGNCBA-SONOPUAISA-N	646.600	6.141	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC	150475678	WCWFRLJDUFKFJF-DFXXOVSGSA-N	663.749	6.555	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)OC(=O)CCCCCCCCCCCCCCC	161865075	VCULZBXVVZYUSW-QVUOKDEMSA-N	918.273	11.380	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1	245229170	PLGZMGHIWPEILR-RDCWZDOOSA-N	687.428	7.943	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@@]4(C)[C@@H]3CC[C@]21C	253498220	VPZQQMZIGOADDZ-ZXSCSFATSA-N	527.709	5.526	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253501602	MGUKBGMXAHYHQC-CYSTZLKDSA-N	546.708	5.061	30	50	KKEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@@]21[C@H]1C=C[C@H]3C1=C1CC(OCc2ccccc2)C1	257355807	CTRKPSVCTROVMZ-OMUCHNLUSA-N	612.769	5.321	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	861393	FKTHINREAMZRNK-HRFSGMKKSA-N	502.567	5.451	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	1082089	BSUISPGUVCRMIN-UKJJDJLKSA-N	567.638	5.734	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3Cl)s1)C(=O)C[C@@H]2c1cccs1	1421896	BOOPHPZJMPSMOB-OAHLLOKOSA-N	516.113	6.709	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925729	MICVDDFWFDVODX-CBZJRKILSA-N	584.894	6.679	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O	19881035	ZJNRULCCWZBPKR-DWACAAAGSA-N	503.595	5.181	30	50	KKEA	
Oc1ccccc1/C=N/c1ccc(-c2nc(-c3ccc(/N=C/c4ccccc4O)cc3)c3ccccc3n2)cc1	22205724	DARFPTPFWSMGTN-JTOYJDTJSA-N	520.592	7.876	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	100679901	XOUGQNJUQVUHPA-MUUNZHRXSA-N	636.767	7.024	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445562	LAAMMYNYDCEMFW-QBCYBHDASA-N	662.233	8.003	30	50	KKEA	
CCc1ccc(N2CN=C3N(C2)C(=S)[C@@]2(C#N)CN(c4ccc(CC)cc4)C[C@@]3(C#N)[C@@H]2c2ccccc2OC)cc1	226624138	DDHGPGZPWXHYCX-SKTSAMEXSA-N	574.754	5.920	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	239433341	XNUIOMJMFRIAHR-IRPXJGOYSA-N	529.636	6.418	30	50	KKEA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(Br)cc4)N4C=CC(C(=O)c5ccccc5)=C[C@H]4[C@@H]3C2=O)cc1	253389859	VLQMFHYQHHSICN-LJWNLINESA-N	595.449	5.030	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1	253412186	QDLWRDSZOGWSBK-UAWDSHSBSA-N	638.669	6.408	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@@H]3CC[C@@]12C	253497622	ZMWGTNHAGAIBGN-OGRXNJHOSA-N	520.798	10.209	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(=O)C1CC1	709605	KDYMHAUHMVHDIN-UVDDSOTQSA-N	524.617	6.389	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc(Cl)c2)cc1	2757409	UUOOGYASGWELJF-NGQVCNFZSA-N	528.048	6.496	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2758314	SVCBOIXULVRIHT-DFXYEROKSA-N	576.476	6.870	30	50	KKEA	
CCCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCCCCC)c3ccccc3n2)nc2ccccc12	8397999	NEYUQTLVYADCBC-UHFFFAOYSA-N	596.812	10.265	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19848736	XLUZFRMFDZZCMI-GIGWZHCTSA-N	508.574	5.742	30	50	KKEA	
O=C(O)c1[nH]c(C(=O)O)c(CC(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)F	73258550	GALFVTLALVXPCQ-UHFFFAOYSA-N	519.185	5.162	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	97950805	SHBUKBKBPUUYSG-OAQYLSRUSA-N	518.784	8.919	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1N	100310092	IXRSLBOIAWFLOH-UHFFFAOYSA-N	604.810	7.503	30	50	KKEA	
CCCCCCCC[C@@H](CCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(C[C@H](CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1	150370741	MNALLGNMYJQSHP-LQFQNGICSA-N	907.020	15.816	30	50	KKEA	in-vitro
O=C(/C=C/c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)c1)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)c1	150414316	UTVKMYUTSQHOJE-YWFBFGAXSA-N	944.964	12.519	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150462765	RXELSXPDPPZQLN-NBXYUPGTSA-N	682.223	8.013	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)ccc1OC	169617767	YEBULHLZEGWWME-LGNVEDGCSA-N	584.507	6.178	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCCCC)(CCCc1ccccc1)CCCc1ccccc1	169818415	LNSLPWFNJURFIT-UHFFFAOYSA-N	773.448	19.224	30	50	KKEA	
O=[N+]([O-])C(N=Nc1nc2ccccc2n1Cc1ccccc1)=NNc1nc2ccccc2n1Cc1ccccc1	252680185	XFDIUBLOGSNUMU-UHFFFAOYSA-N	529.564	6.226	30	50	KKEA	
CCCCCCCCCCCCCCCCN1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@]2(C)C1=O	253565028	HFSLLZAXTNWAJN-FNHRVDEZSA-N	541.820	9.596	30	50	KKEA	
O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13O[C@]21[C@H]1C=C[C@H]3C1=C1CC(OCc2ccccc2)C1	257355808	CTRKPSVCTROVMZ-UZBKCLPGSA-N	612.769	5.321	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC	504573996	BOZFQWKFFURSAG-MEKGRNQZSA-N	666.874	8.330	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2nc3ccc(F)cc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443402	ONBJQXCRIMTZEN-PNRKXAHXSA-N	724.138	5.624	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460997	GPYWOILXFVYHOE-UVDDSOTQSA-N	554.643	5.727	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(Br)c2)cc1	1467872	SGGAWTSJKHFBAW-CLYVBNDRSA-N	505.412	6.446	30	50	KKEA	
C=CCn1c(SCC(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)nnc1-c1ccncc1	2951777	DMYCYXPYRNMSNV-PMERELPUSA-N	509.679	6.140	30	50	KKEA	
CN(C)c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(N(C)C)cc4Cl)cc3)cc2)c(Cl)c1	8654447	SWTAHANBVMAMBL-VQGAUUQYSA-N	529.515	8.217	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1	16729897	UCDSTHJBBOJQSA-UFHPHHKVSA-N	537.653	5.666	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770459	LNVGPQZWGATCEC-FUFSCUOVSA-N	508.574	5.742	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F	150385561	OWQSYSUQJIASIT-KSNOWIBYSA-N	628.644	6.433	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	169795980	UZFVQGTYOXJWTF-UHFFFAOYSA-L	912.111	18.759	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1	169817180	IWAGDOIRADCXQV-UHFFFAOYSA-N	616.233	11.379	30	50	KKEA	
CCCCCCCC/N=C1/N=C2C=CC(C)=CN2C(=O)/C1=C\c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158196	XPOQJNAFWCRFFZ-SHXWHURRSA-N	548.756	5.201	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1	888089804	IRCFUGXMRXYCDE-QCRTWKKNSA-N	683.062	5.272	30	50	KKEA	
CC(C)CC1(C)C(=O)C=CC(=O)C(C)(CC(C)C)C(=O)C=CC(=O)C(C)(CC(C)C)C(=O)C=CC(=O)C(C)(CC(C)C)C(=O)C=CC1=O	1088598628	OFFIVFDSFZLMSJ-UHFFFAOYSA-N	664.880	6.987	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	1423004	MQGFMTULSJHMJI-NMNUPHIUSA-N	511.615	5.381	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1	2026108	SHTHKAMHJXRPQD-RBBQXQBVSA-N	518.613	7.994	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(Cl)cc1	19830999	VOYVJNQRROOKCG-UHFFFAOYSA-N	520.069	6.901	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	27532928	XRJGFYOXKFFWIR-XMMPIXPASA-N	503.624	5.556	30	50	KKEA	
OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F	95571083	KVHKWAZUPPBMLL-UHFFFAOYSA-N	527.484	5.518	30	50	KKEA	in-vitro
CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2s1	150355620	OHTDDYMYQRYOJD-VFLNYLIXSA-N	633.431	8.133	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150441788	HIQIBUARVMFXSE-NNZNMFTDSA-N	682.223	8.013	30	50	KKEA	
CCCCCCCCCCCCOc1cc2c(=O)ccc(=O)c2c2c1ccc1c(OCCCCCCCCCCCC)cc3c(=O)ccc(=O)c3c12	150662167	YYSQBGJKQOPJAS-UHFFFAOYSA-N	706.964	11.215	30	50	KKEA	
CCCCCCCCCCCC[Si](CCC1CCCCC1)(CCC1CCCCC1)CCC1CCCCC1	169818813	ITPWWUSNHCJONJ-UHFFFAOYSA-N	531.042	13.267	30	50	KKEA	
C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1	253376938	VMAJAJGGLRIGEJ-NLCLVCPQSA-N	553.618	5.628	30	50	KKEA	
C[C@@H](Cc1ccco1)N1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(C(N)=O)cc1	1875322083	HUCZAKJQWRFADH-XCDQQSFUSA-N	545.448	5.277	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	986568	JQCXXEPNSXRKKH-FWUCURJTSA-N	552.627	5.801	30	50	KKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(Br)c(O)c(OC)c1	1155697	ZKZHZOPWOFTJAX-CRYYWNKWSA-N	582.491	6.019	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1	1438145	YXPNQFSFFHALMC-CBZJRKILSA-N	535.438	6.454	30	50	KKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1	2106104	PHMNXYQNYZNWDC-KRWDZBQOSA-N	519.621	7.060	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1	2779797	DFGFXQXZMGIQRP-KDYSTLNUSA-N	507.652	5.362	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)cc2)nc1C	16730286	IWQLOBGCBOXKES-LJQANCHMSA-N	514.962	5.512	30	50	KKEA	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	85810899	JTMWOTXEVWLTTO-SEKZSQRGSA-N	883.437	17.873	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)nc2scc(-c3ccc(F)cc3)c2c1=O	100737253	PBXKFQGNNGPPIH-UHFFFAOYSA-N	605.738	7.086	30	50	KKEA	
OC1(CC#CC[N@+]2(Cc3ccccc3Cl)CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	245246180	JQYUFEUVWGYAJH-YHZWMNSLSA-N	505.081	7.154	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@H]21	253488108	XDOGVCPXVNRHKI-JSXYKOATSA-N	619.515	6.958	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCC1=CCCCC1	253502037	YLDXDJDYDUJIIP-CNHCZQDMSA-N	553.740	5.149	30	50	KKEA	biogenic
CCCCc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)cc1	2805967	CTSJBDYCRZYWEU-UHFFFAOYSA-N	515.682	8.714	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	5402310	NCTQHJXXJHVCMG-SANMLTNESA-N	617.705	6.273	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97976988	VTUCJSOONHMIQQ-QFIPXVFZSA-N	589.817	8.607	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1	150435546	LOSQQCCTQRVVIX-JOZOHXTNSA-N	709.821	7.897	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150482910	XRYRFNCECYHCES-DFXXOVSGSA-N	647.750	6.792	30	50	KKEA	
N=C1O[C@@H](c2ccc([C@H]3OC(=N)C(=N\Nc4ccccc4)/C3=N/Nc3ccccc3)cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1	150661528	HCBZHEUGOSKSSC-OHGFDCTLSA-N	660.742	7.656	30	50	KKEA	
CCCC[Sn](C#C[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC	169743317	CAUONNQGFXOEMY-UHFFFAOYSA-N	604.140	9.766	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	245224482	XCSZRHBSQLYKOK-HTPUFBNKSA-N	842.136	8.707	30	50	KKEA	in-vitro
CC(=O)O[C@@]12CC=C3C(=CC[C@]4(C)[C@@H]3CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC[C@H](OS(=O)(=O)c1ccc(C)cc1)C2	257348155	BTTOVWTYYJTSSQ-DNTJMICISA-N	608.885	8.738	30	50	KKEA	
COc1ccc(CCN=C(NCc2cccc(N3C(=O)N[C@@](C)(C4CC4)C3=O)c2)N2CC[C@H](c3cc(F)c(F)c(F)c3)C2)cc1	2325835812	VOIFXEBTLRWINW-HUBRWUETSA-N	619.688	5.515	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	2573657	NYOSJKJTZXAPBQ-HXUWFJFHSA-N	501.808	5.447	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	4112744	CKZDZDODDIJRTB-DWXRJYCRSA-N	576.542	6.756	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc(Br)cc1	8426984	SRAPOAIYANTFGE-REZTVBANSA-N	527.925	5.115	30	50	KKEA	
Fc1c(F)c(F)c(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c(F)c1F	8444964	AADWRCAALNBYPY-KNBZMSCYSA-N	519.271	6.715	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1	20064845	WTSPYYYZHUSJLG-RUZDIDTESA-N	533.496	6.257	30	50	KKEA	
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	95681682	YGSSMEJGAVBONC-UHFFFAOYSA-N	527.968	6.091	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	100574761	OEKHYMITKWDPSF-PPHZAIPVSA-N	566.492	6.401	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OCCC(C)C)cc1	100738126	KNHKUVKVPYVUCJ-UHFFFAOYSA-N	581.713	6.657	30	50	KKEA	
N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(c4ccc(Cl)cc4)C(=O)[C@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1	150353144	FJRUVCULFZOVDI-IBALQWCTSA-N	651.549	8.054	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C	150424582	XJUWVZQRZBIWQF-RIEKNRFYSA-N	689.831	7.743	30	50	KKEA	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br	150430426	ZTOQXMIUUIYQKD-RJIGRWNCSA-N	633.498	5.989	30	50	KKEA	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150467637	REQYMQIYYXRQBN-IUKMQXEJSA-N	656.569	6.933	30	50	KKEA	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(CC)cc3)C(=Nc3ccc(CC)cc3)S2)cc1	239165258	NUCGMDJORDKNFP-SANMLTNESA-N	501.652	6.375	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	253505922	OADZSFPWAGMTDV-XFXHPLIPSA-N	703.020	11.526	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C(C)=C(/C)Cl)CC[C@]4(C)[C@H]3CC[C@]12C	409414316	STLCUNPCLGNSSN-OCFDQRLSSA-N	503.211	9.761	30	50	KKEA	biogenic
c1ccc(CN2CCN(/C(=N\c3sc(-c4ccccc4)nc3-c3ccccc3)c3ccccc3)CC2)cc1	2050024899	GXAHZTAOJDAVJZ-LLZINOMRSA-N	514.698	7.373	30	50	KKEA	
CCCOc1c(OC)cc(CCN=C(NCCc2ccccn2)NCC2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1OC	2325836530	OTPQXDGEXFCSHK-UHFFFAOYSA-N	603.764	6.018	30	50	KKEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	1957999	IRTVQXSHAKVIAT-XUIWWLCJSA-N	514.519	5.837	30	50	KKEA	
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	4261796	FRPHFZCDPYBUAU-UHFFFAOYSA-N	698.021	6.775	30	50	KKEA	in-vitro
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	8984851	KVVRYFBNEFHCHB-WTYVLRPYSA-N	522.041	6.292	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1	14990659	DIDGGILPXQCBLD-UHFFFAOYSA-N	513.063	5.527	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1	16729991	TXUZIRZGSAPCSH-HHHXNRCGSA-N	503.595	6.416	30	50	KKEA	
Cc1ccc2c(c1)/C(=N\Nc1nc(C)c(C(=O)Nc3cccc([N+](=O)[O-])c3)s1)C[C@@H](c1ccccc1)O2	34106280	NDUFJNXLMGWOEZ-NKDBWZSISA-N	513.579	6.260	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	100579375	MGLBASKIJQATJT-GOXGLGGOSA-N	542.720	6.779	30	50	KKEA	
CCCCCCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21	100658492	HYWPZMAFGHSUFH-UHFFFAOYSA-N	512.075	7.363	30	50	KKEA	
CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC	102188027	XCCDCYFQYUARAY-MUUNZHRXSA-O	594.791	7.343	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150340105	JFKGKULDMWLHEK-KMERLIGUSA-N	915.523	19.101	30	50	KKEA	endogenous,in-man
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1cccnc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccnc1)C(=O)C(O)=C2C(C)C	150349513	ITNHUUOKXSRBTQ-HJTNQMAYSA-N	670.766	8.093	30	50	KKEA	biogenic
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC	150369008	NSQPPAVFSXGRRL-DWDACADYSA-N	829.345	16.537	30	50	KKEA	endogenous,in-man
CCCCCCCCCCn1nc(C)c(/N=N/[C@@H]2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c1C	150390237	WZYBOKINIPLLCP-WASBGXAYSA-N	934.454	13.236	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCCCCC)c(OCC)c2)nc1C	150459749	FAOJREGVWPWXOA-TXTDGAROSA-N	648.734	6.160	30	50	KKEA	
CCCC[C@H]1SC(C)=NN1/C(=N\c1nnc(C)s1)N1CCN(/C(=N\c2nnc(C)s2)N2N=C(C)S[C@@H]2CCCC)CC1	150658408	ACNPSQNUHHEKEK-ZBMNBSAJSA-N	648.958	6.096	30	50	KKEA	
CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C#N)c3ccccc3n2)c1	2108335	PJTZHJVLWZDCNP-UHFFFAOYSA-N	517.654	8.242	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2758140	SOJNPCIBXKWFFA-PIKZIKFNSA-N	508.058	6.688	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	2926689	AQRKGYDGYZKOAM-ZBLYBZFDSA-N	525.114	6.064	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411737	DTXWFMNSSCGRDQ-KCWXNJEJSA-N	529.681	6.734	30	50	KKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5ccc(Br)o5)nc4c3Br)c2C#N)C1	33355561	IVBNDNBKMPZZSG-NSHDSACASA-N	671.337	7.870	30	50	KKEA	
O=C(N(Cc1ccccc1)Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	97950607	FCVVSBPXGDHHPK-UHFFFAOYSA-N	509.771	6.588	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1\cc(-c2ccc(OC)c(C)c2)n(C)c2ccc(S(=O)(=O)O)cc12	150558861	GQWKTKHUQJRKQY-CSOVRXNHSA-N	798.037	8.762	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1CC[C@H](COC(=O)NCCCCCCCCCCCCCCCCCC)O1	150608320	PSOOPLNQRHCFFQ-NCRNUEESSA-N	723.181	13.509	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCCCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	198358979	YLUAOCPZQHBLMA-CGACMRCQSA-N	956.337	14.752	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253503386	LTSNJOBYKAGBLS-DDHKPWLBSA-N	632.882	9.131	30	50	KKEA	biogenic
CC[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257359354	ZTXJEKUSJCAIBH-SDMOGKTHSA-N	566.892	9.522	30	50	KKEA	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc(N4CCCCCC4)nc(N4CCCCCC4)n3)o2)c1	829053687	PIZZTMKPEHAULZ-ZXVVBBHZSA-N	504.595	5.247	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2cc(=O)n(-c3ccccc3)[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442667	DXRRAISRNBPASP-JNLVHAMFSA-N	748.185	5.087	30	50	KKEA	
CN(C)c1ccc([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	718110	UGZFCRYLVXODPS-BGOLNKOXSA-N	544.051	6.171	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1461026	VVUSIEWIPOJDNR-NLGDKJDOSA-N	536.672	6.575	30	50	KKEA	
CCCCOc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8444104	KUHFNBIQGOQYCS-WJVKJDHCSA-N	542.679	8.080	30	50	KKEA	
CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)c1	8846523	ZTPYXHMSKICKHL-MHZLTWQESA-N	513.590	6.215	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1	9861118	OPCNTCMRCWQIHS-FQEVSTJZSA-N	517.221	5.213	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3OCc3ccccc3)C2)[C@H]1c1ccccc1	17042836	QDEIVCZTHRBAPE-UVMFRMCBSA-N	514.625	7.186	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	59595942	OYOGYIPDHKETCV-OXYPMYLPSA-N	539.628	5.942	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC	85565437	JYTMDBGMUIAIQH-ZPHPHTNESA-N	506.900	12.048	30	50	KKEA	in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C	98050337	JFNAWINUBDSSKT-DEOSSOPVSA-N	546.645	6.018	30	50	KKEA	
CCCCCCCCCCCCCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	100813424	DAADYHIMWGNYCD-UHFFFAOYSA-N	558.829	8.326	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	150338507	WBOQXYUYHINMOC-ZIRWBISSSA-N	709.241	15.762	30	50	KKEA	
Oc1c(Br)cc(/C=N/c2ccc3nc(SCc4ccc(Br)cc4)sc3c2)cc1Br	150363652	VJSRLZXJSCFDAT-KIBLKLHPSA-N	613.194	8.332	30	50	KKEA	
O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(N4CCCCCC4)nc(N4CCCCCC4)n3)o2)c1	828558943	OURLPIFMWXHHAZ-TURZUDJPSA-N	503.607	5.037	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	1461028	VVUSIEWIPOJDNR-ZOYWYXQUSA-N	536.672	6.575	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC	12416365	DPRVUXBHNBYQCX-HFJWLAOPSA-N	500.620	5.766	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	59612363	XRDCRRGFDHIFOG-DEOSSOPVSA-N	570.115	5.541	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl	97950750	OMCIUWUAQDSRRE-HSZRJFAPSA-N	507.930	7.399	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	100871698	VSZOGXSVEKWKKS-QPLCGJKRSA-N	567.733	5.621	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150435042	PIJNDXLDPVPQAH-VEZPTTSMSA-N	667.740	6.946	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496873	LALGUHSIWLNTNW-YQWXEMTBSA-N	863.120	8.837	30	50	KKEA	endogenous,in-man
Cc1c(C)c(S(=O)(=O)NN/C=N/CCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2	504041954	ZKHOGJGTGOHNMF-PMERELPUSA-N	662.809	5.299	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N[C@@H](CNC(=O)[C@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)c1	1776004135	GYXJAQFURQFIBI-DWEWYUIOSA-N	715.357	6.966	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccccc2)cc1	1248371	WKMLAVZSZNFSEK-RBBQXQBVSA-N	537.660	6.298	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2Br)c1	2106007	ABNGNDHWUBQQRJ-VWLOTQADSA-N	574.899	6.467	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(C#N)c1-c1ccccc1	2108104	WZQJVWJZTKHNQD-UHFFFAOYSA-N	501.655	8.261	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	2776357	XUXHMRGENPUEKV-XMMPIXPASA-N	512.002	5.280	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1	8416012	FSEKYVOGXCJFNB-NQHRYMMQSA-N	524.013	5.063	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(-c2ccc(Br)cc2)o1	8456520	OEPZZARIWJQQPW-DEOSSOPVSA-N	559.382	7.414	30	50	KKEA	
Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O	43065317	ZGNITFSDLCMLGI-UHFFFAOYSA-N	682.396	5.694	30	50	KKEA	biogenic,in-vitro
Nc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	68572842	TYXITMBLEVNKTM-UHFFFAOYSA-N	532.129	5.303	30	50	KKEA	
CCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC	85604973	RLNYFMQMIIHWFV-JGCGQSQUSA-O	650.899	8.903	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(Oc2ccccc2)c1	100673958	RFTHGYVUIMIHLJ-HOSFBAFGSA-N	581.665	6.201	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2cccc(OC)c2)nc1C	100680370	BKOVKFNRELTAIT-DEOSSOPVSA-N	562.644	5.765	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100681566	ZVCQVQGGOXAVNU-QHCPKHFHSA-N	566.607	5.432	30	50	KKEA	
C=C[C@H]1O[C@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@@H]1C=C[C@@]23CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]12)C3(C)C	216528628	ZRTWUOZXCCMCTJ-KEKXXNAZSA-N	614.852	6.160	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]1c1ccccc1	247857394	UTIKFJUWPWYULH-NAJRNDCESA-N	684.619	9.641	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	253487348	IZGIQQFCMXUBRR-QROFDHPKSA-N	691.906	5.392	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C	253499629	LQEPAKNLJUMKSY-FWAWJHETSA-N	500.877	10.381	30	50	KKEA	biogenic
C=CCC(C)(C)CC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@]1(CC=C)CCCN1C(=O)OC(C)(C)C	1875294765	WQAWHFVEEAMGSX-OQYYAWADSA-N	509.691	5.223	30	50	KKEA	
Cc1cccc(CCCN2C(=O)[C@@H](CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)S/C2=N/c2cccc(O)c2)n1	1875351066	JOFGYXFPJGLYHZ-WJTDQSPTSA-N	577.921	6.649	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2ccc(CC)cc2)N(CCC(C)C)C(=O)N[C@@H]1c1ccc(Cl)cc1Oc1ccc(C)cc1C	2325835292	INWVYQFXZRSZKT-WJOKGBTCSA-N	603.159	7.967	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(Cl)cc2Cl)cc1OC	863405	LMOVYNIAHXAJTM-QUGAMOGWSA-N	530.448	6.324	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2Br)cc1	1201674	MDMIADAUAMEEGS-BVZFJXPGSA-N	510.428	5.771	30	50	KKEA	
CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1	2108677	CZGPRKPXSMOLDA-UHFFFAOYSA-N	526.687	6.628	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	4636723	NCDLLOWHNAJHCS-QFIPXVFZSA-N	501.371	5.970	30	50	KKEA	
COc1ccc2nc(NC(=O)C3=C(C)NC4=C(C(=O)CC(C)(C)C4)[C@@H]3c3cccc(OC)c3OC)sc2c1	8450323	SFCSVQJQXPAANP-XMMPIXPASA-N	533.650	5.565	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	16293783	KSMVMIVVQJUXRH-WINIVTDRSA-N	501.554	5.554	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(Br)cc1	19804632	MACYDBKOMWIUJE-DEOSSOPVSA-N	516.391	5.770	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	32792102	UIXXHROAQSBBOV-PSXMRANNSA-O	707.007	10.464	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	32792138	PZNPLUBHRSSFHT-RRHRGVEJSA-O	763.115	12.024	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	60050365	BILPUZXRUDPOOF-UHFFFAOYSA-N	508.916	12.272	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC	97943315	RTWAYAIMWLNAJW-RRHRGVEJSA-O	763.115	12.024	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl	97950770	BVJOMLWPXGNWRU-DEOSSOPVSA-N	551.068	8.494	30	50	KKEA	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4c(Br)cc(Br)cc4Br)C3=O)n2)cc1	150402307	ZZWZYHZJFBZWLB-SXBRIOAWSA-N	735.212	7.233	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1\cc(-c2ccc(OCC)c(OC)c2)n(C)c2ccc(S(=O)(=O)O)cc12	150624104	JCOHMCISFBKKJP-AMOOHMQNSA-N	828.063	8.852	30	50	KKEA	
O=C1C2=C(C(=O)c3c1c1c(c4c3C3c5ccccc5C4c4ccccc43)C3c4ccccc4C1c1ccccc13)C1c3ccccc3C2c2ccccc21	150654461	XFSZQOOMNBOEKK-UHFFFAOYSA-N	686.810	10.628	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	216187284	CZLYRDVGVLEYOE-GCXHJFECSA-N	518.844	5.321	30	50	KKEA	
COc1ccc(C(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@H]4C[C@@H]4O[C@@]43C2)cc1	257348993	KQZNNHHBRGZDCQ-BQTPILLBSA-N	536.797	8.473	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2OC)cc1OC	1123297	BWUAZFHBAMPFTM-JPZYQRIQSA-N	538.644	6.021	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1COc1c(F)c(F)c(F)c(F)c1F	8450327	WTGIIJJQAMZKGT-LYZGTLIUSA-N	661.627	7.365	30	50	KKEA	
CN(CCN(C)/N=C/C(Br)=C\c1ccccc1)/N=C/C(Br)=C\c1ccccc1	25691665	VMAPIJPUAVPTJE-FLONKZDUSA-N	504.270	5.694	30	50	KKEA	
CCCCCCCCN(CCCCCCCC)c1ccc(/C=C/c2ccc(C(=O)C(F)(F)F)cc2)cc1	100052864	LQCOAQAROPQVJL-FOCLMDBBSA-N	515.704	10.129	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl	100574842	UHHNMSBZGDALBH-GKVSMKOHSA-N	534.867	6.588	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1	100858304	XIFIGDUSGHKYLV-UHFFFAOYSA-N	608.776	8.495	30	50	KKEA	
COC(=O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1	118918936	WFZXXMUJJKQVLZ-XFNWPJBYSA-N	535.681	5.241	30	50	KKEA	
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	150566529	ALGRKSHPONJILC-HLNMDXRWSA-N	719.938	9.335	30	50	KKEA	
FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	169743356	JNFDRDAXBUYMLD-UHFFFAOYSA-N	863.212	11.214	30	50	KKEA	in-vitro
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(OCCc5ccc(OC)cc5)c3)CC(=O)O4)C2=O)cc1	217989259	LWVGYRHQYYFCAI-HODYDLGBSA-N	578.617	6.391	30	50	KKEA	biogenic
CC(=O)Oc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	1201536	ZJBFZCYYKORPJB-HVNZXBJASA-N	521.613	5.759	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2Cl)cc1	2758138	OPEUNFFSXZAQKP-JHOBJCJYSA-N	528.048	6.496	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	5355619	ZFIFLOYWKRSBTQ-XMMPIXPASA-N	562.644	5.683	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccc(OC)cc1	12413068	WWWRZGSZZCSVQG-OSOCVKALSA-N	519.594	5.606	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O	85556545	QYYWMYCDFOLKKH-DAKWMOBOSA-N	700.979	11.626	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)[C@@H](Sc1nnnn1-c1ccccc1)C2	95660885	VYWZQWHSTHBYSJ-HKBQPEDESA-N	589.850	8.762	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CCCCCCC)cc3)nc3ccc(C)cc23)cc1	98050380	IFBSUMDIPOYEJI-UHFFFAOYSA-N	577.809	10.276	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(Cl)c2)cc1	100679709	NGELUPZQTKTZKM-JOCHJYFZSA-N	555.052	6.243	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl	100701898	SJJXPCBRBAPKLM-NRFANRHFSA-N	508.987	7.487	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	100985758	KOGAJBXEFRAPAQ-INIZCTEOSA-N	564.748	6.141	30	50	KKEA	
COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)N2C(=O)N[C@@H]3[C@H](CCCCC(=O)NCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C)SC[C@@H]32)cc1	150351492	WSDQYLGSIUJJRU-ZMKGMYJVSA-N	878.086	7.876	30	50	KKEA	
CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)CCOC(=O)CCCCCCCCCCC	150360034	AKXHFKRRKWIXRH-UHFFFAOYSA-N	696.111	11.681	30	50	KKEA	
Cn1c(NC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21	150553347	HXRUUQLDAKKLKH-JQWIXIFHSA-N	625.235	6.384	30	50	KKEA	
CCCCCCCCCCCCCCCC[S@](=O)Oc1cccc(S(=O)(=O)N/N=c2/sc3ccc(S(=O)(=O)C(F)F)cc3n2C)c1	150575192	WZOAMBYRPWKELU-GXXHWDCZSA-N	721.980	7.554	30	50	KKEA	
CCCCCCCCCC[C@@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	150639887	CRIULWWTGYTBNW-PSXMRANNSA-N	693.262	9.577	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@H](c3ccccc3)C[C@@H]4C(F)(F)F)c2C#N)C1	169619812	XLYNOCUQHCNVHY-PZPSRYQVSA-N	519.980	6.507	30	50	KKEA	
CCCCCCCCOC(=O)/C=C/c1c(C)nc(O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O	245255262	GPSDMFFPRIIGBF-AOYIECOZSA-N	752.817	6.380	30	50	KKEA	
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@@H](n4cnc5c(O)nc(NC(=O)C(C)C)nc54)O[C@@H]3CO)O2)c(=O)nc1O	253496352	LZKPMFUJTWJVFX-WGOZTQRBSA-N	995.660	6.363	30	50	KKEA	
CCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2oc2c1ccc1cc(=O)ccc12	409415825	CWQOKESXKJHANC-UHFFFAOYSA-N	577.765	9.910	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	4111885	USTWDZSWAPFALD-NGQVCNFZSA-N	528.048	6.632	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC	8034940	QUVZKDZYEOYGKV-MHZLTWQESA-O	551.770	6.609	30	50	KKEA	in-vitro
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O	11678567	JMPFSEBWVLAJKM-KRWDZBQOSA-N	663.080	7.124	30	50	KKEA	in-man
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1	17166801	FSEKYVOGXCJFNB-IEZKXTBUSA-N	524.013	5.063	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	18066417	XDFTYIUWTNVBMD-SMSORMJASA-N	553.615	5.921	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	59706351	ULPLNEXWCWLBSI-OLILMLBXSA-N	566.094	6.690	30	50	KKEA	
O=C(Nc1cccc2ccccc12)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95100642	VATLADSQTZJOII-OCCSQVGLSA-N	621.243	7.651	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	100681070	KCDLQCHQRNMSTG-HSZRJFAPSA-N	596.658	5.226	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	100681168	ONQGCYXYUYTZLE-ABYGYWHVSA-N	551.680	6.200	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccc(F)cc2)n(C)c2ccc(S(=O)(=O)O)cc12	102313187	MBHPYCSVJGFAFV-BVNFUTIRSA-N	635.868	7.448	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150349725	GELIGHKGWPOTMD-WENCNXQZSA-N	640.571	6.721	30	50	KKEA	
COc1cc(/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)ccc1OC(=O)c1ccc(Cl)cc1Cl	150354134	LTXDRVSBDIJDMC-VWJSQJICSA-N	643.264	8.385	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(F)cc5)s4)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150457912	OYVLFCJSEYMCOG-JNYBUSFRSA-N	665.768	7.498	30	50	KKEA	
CCCCCCCCn1c(=O)c2ccc3c4c(Br)cc5c(=O)n(CCCCCCCC)c(=O)c6ccc(c7c(Br)cc(c1=O)c2c37)c4c65	168367848	JFVLXCZVJSJPFG-UHFFFAOYSA-N	772.578	10.209	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253500122	XBKPWPUIOKMUSY-CKOYXCARSA-N	525.217	10.195	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)/C(=C\c5ccccc5)C[C@@]34C)[C@@H]12	253503763	VXHGZMADPGKYHA-VXODJDBWSA-N	556.831	9.080	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@H]43)C2)cc1	253609617	RNZDACWUXZHQMI-AZKCWCIASA-N	540.854	9.110	30	50	KKEA	
CCCCCCCCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	254712226	CSJQKNNPFKFWLO-HYKRGTTOSA-N	566.136	5.739	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O	261523947	UBXIJOJXUFYNRG-JALTVDAQSA-N	953.094	8.896	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2scc(-c3ccccc3)c2c1=O	1746299	UICZBOXOKFLNRC-UHFFFAOYSA-N	529.662	6.833	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sc3c(c2c1=O)CCCC3	1896103	GZSLERVPDZHUOU-UHFFFAOYSA-N	510.710	5.456	30	50	KKEA	
Cc1ccc(C)c(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4cc(C)ccc4C)cc2[N+](=O)[O-])C3=NO)c1	8387182	XNWJYLFZOBOXSH-UHFFFAOYSA-N	651.679	5.545	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	59595947	OYOGYIPDHKETCV-ULPIOCOXSA-N	539.628	5.942	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc([N+](=O)[O-])c1O	59595960	QTJIQAZNCSNGEQ-HFJWLAOPSA-N	530.533	5.007	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	59706382	AREPECJUZZJLPH-KCWXNJEJSA-N	536.068	6.682	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCC23CC4CC(C2)CC(COS(=O)(=O)c2ccc(C)cc2)(C4)C3)cc1	100482455	VHYGSWGBJYAMHK-UHFFFAOYSA-N	504.670	5.001	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1O	100575821	GQVXBPXINIRPHX-GKVSMKOHSA-N	530.448	6.411	30	50	KKEA	
COc1cc(OC)c([C@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC	100664947	GHHKHNBJQZMEPF-VWLOTQADSA-N	612.546	6.327	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100691570	OBBARAORXXPLLL-XHCCPWGMSA-N	572.123	6.111	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150467451	ALDPAEAXLISTFZ-TXTDGAROSA-N	643.743	6.191	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC	150567571	QAXLTFVHNINRAJ-WTRUMRJMSA-N	824.172	6.965	30	50	KKEA	
CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	169747220	FAHIZHKRQQNPLC-UHFFFAOYSA-N	642.583	10.053	30	50	KKEA	
CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	200269735	GFPPDTSBPULCFW-UHFFFAOYSA-N	754.799	13.174	30	50	KKEA	
C=C(C)COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)ccc1OC	217797738	VXDYVOMHJKDTSM-SFHVURJKSA-N	530.529	5.284	30	50	KKEA	biogenic
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1	253470778	DEJMQDDUCCYKPN-RUZDIDTESA-N	583.504	5.041	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](SC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C	253502804	XXKAHEPTTFPVMT-YWODNBHRSA-N	551.719	10.118	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCc1ccccn1	888089346	WJVWAXOLLMIJNE-KQWPWLJJSA-N	608.043	5.413	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCCCCCSC)NCc3cc(Cl)ccc3Oc3ccc(C)c(C)c3)CC2)ccc1[N+](=O)[O-]	1875319998	BZEZFODUSCJZSZ-UHFFFAOYSA-N	668.304	8.247	30	50	KKEA	
COc1cccc(/C=C/c2cc(C(=O)N3CCC(C#Cc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)c3cc(Br)ccc3n2)c1	2325899217	UZWALQXIYAPROP-FTJGHEDVSA-N	717.620	5.841	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2cc(Br)cc(Br)c2O)C2=C(CC(C)(C)CC2=O)N1	825848	IRAWZXNAJKVOTF-SFHVURJKSA-N	527.253	5.473	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cccc(F)c2)cc1	1460761	RTWSSBPXJZQQMD-IIMAJNMQSA-N	542.607	5.852	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2OC)cc1OC	1461003	XSHCCMIQKRHGPY-UGDMGKLASA-N	538.644	6.021	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc3c(cc2Br)OCO3)cc1	2185686	KBCFUUIYAJMKDO-ADXZGYQBSA-N	594.502	6.424	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	2188118	PQEDXNAPICZJTQ-NRFANRHFSA-N	540.414	5.338	30	50	KKEA	
C=C(C)C(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br	2571998	OFZRSOGEOFHZKS-UHFFFAOYSA-N	556.668	5.981	30	50	KKEA	
CCOC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)sc2c1CC[C@@H](C)C2	2806859	KUKGFDRWVLECJW-CYBMUJFWSA-N	549.596	6.326	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	16730018	PYNZZLSCOXQBFR-IAPPQJPRSA-N	521.654	6.192	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC	32838239	SKWDCOTXHWCSGS-DIPNUNPCSA-N	720.026	11.099	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	40165435	YUULKFVZRXQHPM-ATHUGRIKSA-N	650.130	12.684	30	50	KKEA	endogenous,in-man
CN(C)c1ccc(C(=C/C=C/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	60272617	ZNBPLCFXBNOWIW-UHFFFAOYSA-N	569.817	7.722	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100557466	FMTVNPGDULBHRC-HFJWLAOPSA-N	620.993	6.865	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100573296	HMSLXYWQUMROCC-KEEVHDRGSA-N	603.027	5.961	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457416	GOTFXUMMRMZYHF-VXJPNWOUSA-N	641.771	6.744	30	50	KKEA	
F[C@H](OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	245189288	MEXQRXXROOSHGK-GGMAICISSA-N	950.120	11.001	30	50	KKEA	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CO/N=C3\C=C[C@@]4(C)C(=C3)CC[C@@H]3[C@H]4CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)c2c1	253505929	OAYWHZMJOWQING-ZNENWTPZSA-N	589.733	5.396	30	50	KKEA	
CC(=O)O[C@@]12CC=C3C(=CC[C@]4(C)[C@@H]3CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@H](OS(=O)(=O)c1ccc(C)cc1)C2	257348157	BTTOVWTYYJTSSQ-WVFIYRHVSA-N	608.885	8.738	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1	257356445	IAEKFZXJTDNGTI-ZKXKCXDTSA-N	542.870	9.190	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	263631467	NMNCQKRVPKLMDF-OWWOWITMSA-N	911.058	7.159	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442770	IWFZDPFLWBZYKV-LIVFIHJJSA-N	735.186	5.362	30	50	KKEA	
CCCCCCCCCC(C)(C)SCCS(=O)(=O)CCSC(C)(C)CCCCCCCCC	1857787698	UPSPCXGCRNAIDD-UHFFFAOYSA-N	522.971	9.706	30	50	KKEA	
C=CCCC[C@@H](C(=O)N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccc(F)cc2)c1)c1ccccc1	1875294478	SSVYVPNEDMPPMC-HQMADOEBSA-N	638.205	6.768	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC	2060432173	RFWJYKONNDGWCW-FAIXQHPJSA-N	695.123	13.308	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	3629007	AERKSHSLNAQWEZ-FXVJXKIMSA-N	599.615	5.261	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccc(C)c2)cc1OC	9598295	MTVWEYWXOQBVCU-QXNWPYRLSA-N	522.645	6.321	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cccc(O)c2)cc1OC	18117256	VVLUHOHDBHLQKR-RCRUUEGKSA-N	524.617	5.718	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	56898836	JCAULFRGWRHHIG-UHFFFAOYSA-N	598.972	7.619	30	50	KKEA	in-man
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC	100679939	GPHVIAZOOPJJOW-AREMUKBSSA-N	606.697	6.163	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1	100681182	SLAPORDPOPICCN-MFMCTBQISA-N	541.644	6.202	30	50	KKEA	
N#Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)CCC(c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)(c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)CC3)cc2)cc1C#N	150354123	NSXOKMRQOCHXHB-UHFFFAOYSA-N	957.022	13.676	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150476807	JMJCAKNZIPLTIM-UUALVTFQSA-N	628.131	7.035	30	50	KKEA	
Cn1c(NC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21	150553343	HXRUUQLDAKKLKH-ZYHUDNBSSA-N	625.235	6.384	30	50	KKEA	
Oc1ccc(N=Nc2cccc3ccccc23)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1	245239756	CGUOQEBPFVQSKQ-WZNFQZETSA-N	543.635	7.326	30	50	KKEA	
CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(O)c(OC)c2)sc2c1CCCC2	1423042	VAYYCQRFUPBYDG-DEOSSOPVSA-N	536.650	5.124	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	2757458	BDSWBTNIEWMAFE-DFBJGRDBSA-N	526.427	5.009	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1	2775939	KYHKZYQULSBGOK-NRFANRHFSA-N	508.478	5.358	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2776318	IBLCDNBCYHVWPB-HFJWLAOPSA-N	509.986	5.010	30	50	KKEA	
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1	9086099	QHVFGRNHICHHAN-XMMPIXPASA-N	511.405	6.263	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1	9339485	BWKNQUILICCDQP-GDLZYMKVSA-N	526.677	6.011	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccsc2)cc1OC	9598281	NAILFDFOMGCLEV-LYZGTLIUSA-N	514.647	6.074	30	50	KKEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C	12382033	XIDBDSVIDGBNLS-OAQYLSRUSA-N	524.518	5.439	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	29747947	BHCXWBVXWFKDBI-GTYOFVGBSA-N	538.644	6.021	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCC)CCCCCCCCCCC(=O)O	82004977	HCUIHIKPUYHKSQ-UMSFTDKQSA-N	566.952	12.116	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)NN)cc1NC(C)=O	100854034	CEPPQJKDTALRIG-UHFFFAOYSA-N	517.758	5.052	30	50	KKEA	
N#Cc1c(/N=C/c2cc(I)cc(I)c2OCc2ccccc2)sc2c1CCCC2	150356425	KPNXRQAKGBSASD-UVHMKAGCSA-N	624.285	7.037	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nc2sc(C)c(C)c2c1=O	150422178	UKRZHIUQUWHUKS-UHFFFAOYSA-N	622.202	6.279	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445872	OFGLHEMHLKWAMY-NSOCNUKWSA-N	632.163	6.998	30	50	KKEA	
CCCCCCCCCCCC(O)(C#CC(O)(CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC	150582839	ZXBJZIJJNCCLOY-UHFFFAOYSA-N	703.278	16.136	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC	195910514	AUIAEAGIFLVGLL-KXQOOQHDSA-N	806.072	10.909	30	50	KKEA	
COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@@H]1[C@H]4CC[C@]4(C)C(=O)CC[C@H]14)N(C)CC3)OCO2	252695418	ZRQMXWHSXXGXDP-BROLPEALSA-N	527.661	5.461	30	50	KKEA	biogenic
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)O[C@@H]3CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1	253504812	DWMYNKHBZJVIJZ-ZRCSDFDYSA-N	604.744	5.757	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	253533633	SJDMTGSQPOFVLR-HZWHUFCSSA-N	597.025	12.641	30	50	KKEA	
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253609279	LJGMGXXCKVFFIS-DACQBTNSSA-N	540.917	11.080	30	50	KKEA	endogenous,in-man
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@@H]2[C@H](C)C(=O)[C@H](OCOC)[C@H]3CCC(=C[C@H]2Sc2ccccc2)C3(C)C)COC(C)(C)O1	1501069210	NHPHKNHAAZVJRU-FVIPQFIRSA-N	650.878	7.636	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2coc3ccccc3c2=O)cc1	1152096	GZGHGWNTPDSGEM-ACSYHNTCSA-N	553.636	5.968	30	50	KKEA	
CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C#N)cc1	2108113	PLUHTJKUYFVISI-FQEVSTJZSA-N	529.709	9.193	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	2152769	QIACYQXKJWAVDE-NGOKVRLYSA-N	532.562	6.714	30	50	KKEA	
N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Br	229882344	GFWAIAXUOIOZEN-ISJGIBHGSA-N	514.810	6.387	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	239412451	SRYLEGMTEXHHEF-BYXUUWECSA-N	558.900	6.814	30	50	KKEA	
C[C@]1(O)C/C(=N\Nc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OCc1ccccc1	252431041	ZLIAJLSHRXEVHA-YVCCBKOPSA-N	607.663	6.020	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1OC	1177509	FZNDIGWTTRIPRM-MYUZEXMDSA-N	505.412	6.446	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1	1254333	SNIVXFOXVVZNJO-WINIVTDRSA-N	523.555	6.589	30	50	KKEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1nnc(SCc2cccc(C(F)(F)F)c2)s1	1445950	DFQDSECIOUZPGJ-GOSISDBHSA-N	515.582	6.377	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191785	BHSHQFHLRUBLPQ-IZHWHUGBSA-N	523.577	5.053	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	4067845	AQLAIWANRXAKMY-FKAPRUDGSA-N	523.629	6.069	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5919159	VPMOTLDERGMULN-RUZDIDTESA-N	578.687	6.297	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037844	LTEHNDVSJMKXCI-IEXUWNMDSA-N	523.651	5.251	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC	85482320	WTBFLCSPLLEDEM-MDZJKYSESA-N	788.057	11.062	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	100679425	QXUXFTMTSIADJG-XMMPIXPASA-N	580.659	5.607	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426828	YLOAVMLQKROHKK-OLILMLBXSA-N	644.559	5.813	30	50	KKEA	
O=C1/C(=N\c2ccc(/N=C3\C(=O)N(CN4CCC(Cc5ccccc5)CC4)c4ccccc43)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1	162756765	HUSFJQYBXFNJLZ-FXVBOROLSA-N	740.952	8.446	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1ccc2c(c1)[C@@H](C)CC(C)(C)N2C	226074141	IQDYQVRNAJYZQX-AAXQGBOGSA-N	516.689	7.482	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609136	BLGKYYVFGMKTEZ-FQNKQHDPSA-N	702.071	7.611	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)C3=C([C@H](OC(C)=O)C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O	257349903	SHMHAVWJPUBAJI-JEXLSCARSA-N	512.731	6.846	30	50	KKEA	
C=CCCC1(C(=O)N[C@H]2CN(C(=O)c3nn(-c4ccccc4)cc3OCC=C)Cc3ccccc32)CCN(C(=O)OC(C)(C)C)CC1	1875294878	PHWNRGSNROUZFN-PMERELPUSA-N	639.797	6.234	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2736022	UORDWBOZCASORH-FKAPRUDGSA-N	522.645	5.736	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	4112009	CDZCRGUQECWICD-MXBOTTGLSA-N	507.630	6.363	30	50	KKEA	
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C2CC2)[C@H]3c2ccc(F)cc2)cc1	8444539	LHVCUCBFYKJEEH-IPBJYNAHSA-N	508.637	7.434	30	50	KKEA	
O=C(O)COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O	15015440	UPJWBCCGZYEWRF-ZHUSSGSBSA-N	509.381	5.721	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	86022739	CFBPOLLJQOANPF-UHFFFAOYSA-N	675.312	18.971	30	50	KKEA	
CCCCCCCCCC[C@H](O)[C@@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2N1Nc1ccc([N+](=O)[O-])cc1	101387667	KVHGJAKTBPFFNV-WXIAYYLYSA-N	534.657	5.612	30	50	KKEA	in-vitro
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	150567574	QAXLTFVHNINRAJ-CLFLIAFRSA-N	824.172	6.965	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)c2C#N)C1	239433503	XUHHBDMKAPSNPI-HICWGWBUSA-N	526.009	6.569	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)N(C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C	253504053	ACCZPKBWXZLDOB-WGMQKKNTSA-N	613.887	6.491	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@](C)(O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)CCO1	253533376	JFBCPEYXJIIHIY-IGGZEZEISA-N	558.760	5.238	30	50	KKEA	biogenic
C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC	2860745	WCZYJEONEBSKPF-MUUNZHRXSA-N	525.557	5.457	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(F)cc1	20081498	ITMOAXXAMSCISY-MUUNZHRXSA-N	516.613	5.633	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](O)CO	85591804	ZEFGRNLJASLRBZ-QDERSAEESA-N	777.074	11.227	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	97966754	CVJKRKDNGPPZTI-MUUNZHRXSA-N	581.496	5.791	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1Cl	100674252	GJLPHFLTOMXGTC-BUUDZMLXSA-N	558.458	5.716	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(Cl)c2)cc1	100681080	QRWWLVXVVJSXHA-NRFANRHFSA-N	541.025	5.853	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	100726870	YYVFJONRZYFKRD-HSZRJFAPSA-N	582.038	8.175	30	50	KKEA	
COc1ccc([C@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@@](C)(O)CN2CCc2ccc(OC)c(OC)c2)cc1	111092218	ISFHCXVPJVRMQY-AQOMXRNBSA-N	562.707	5.154	30	50	KKEA	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150445588	WLDZAZUWZKYCOL-FFMCZVIESA-N	647.778	7.359	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457825	NGDBHKLVKGCDLV-LHKMDIPOSA-N	678.232	7.621	30	50	KKEA	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1	150606206	HHHWOJPZAAIUTQ-SLXDWALCSA-N	721.872	6.372	30	50	KKEA	
CC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CC)(CC)CC)c2cc3ccccc3cc12)(CC)CC	170164737	WSBQAUOFFOKRMX-UHFFFAOYSA-N	554.926	11.098	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F	230033885	INORCXNPXLUGOT-LIKDZFNVSA-N	619.671	5.631	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	245226287	PAMSVEZLMFHGIB-LZNJAVGXSA-N	904.070	5.794	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C=Cc3ccccc3[C@H]21	245246470	MIFUZAPTPFVHRT-HUBORAPOSA-N	583.688	6.262	30	50	KKEA	
CCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253506220	QZALWVBUDXNDDH-DNNNHPQXSA-N	585.039	12.865	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C3CC[C@H]4[C@H]5CC[C@](C)(O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)CCO1	253533377	JFBCPEYXJIIHIY-OPWLBXEESA-N	558.760	5.238	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CCCCCC	1501016301	MHMMFIIAMURXQM-LCKTVPPXSA-O	747.072	11.100	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2cccc(-c3nccs3)c2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443509	XGYFHRFUYHMDQU-ULOHCXCXSA-N	749.238	6.732	30	50	KKEA	
C=CCCC[C@@H](C(=O)N[C@@H](CNC(=O)c1ccccc1OCC=C)c1ccc2ccccc2c1)c1ccccc1	1875293950	IUXIZTOYYBUFCW-BHYZAODMSA-N	532.684	7.132	30	50	KKEA	
CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccccc3)Nc3ccccc3)C2=O)cc1	8442648	PFDBTOQIEWWCSZ-AREMUKBSSA-N	501.652	6.811	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)cc2)cc1C	9122119	RHEPLZKMZNMZKV-MHZLTWQESA-N	508.659	5.493	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC	12416361	SUJSHHAROWEXNE-MRDQGFSESA-N	518.610	5.905	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	49918092	GGQPJZBVFPWEKT-UBOZLPQGSA-N	558.634	6.696	30	50	KKEA	
FC(F)(F)C(Oc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F	68572934	QYJXLOJGVNOMNT-UHFFFAOYSA-N	579.138	5.488	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	97969500	GECWUNJCDDKVLX-JGCGQSQUSA-N	584.713	6.267	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	100669438	QBXNTMHWNBSNLU-XBBWARJSSA-N	530.571	5.982	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1cc(F)ccc1[N+](=O)[O-]	100670263	AHVXJUBIJSHKKO-SSEXGKCCSA-N	600.647	6.268	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C)cc2)cc1	100679431	LLDZJHSOEZRXCO-HSZRJFAPSA-N	534.634	5.898	30	50	KKEA	
Cc1c(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCCCC4)n3)o2)ccc([N+](=O)[O-])c1C	100924465	QPHUADWGAMXDEU-MUFRIFMGSA-N	530.564	5.976	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C	150445205	FFRKMZWTZWKYLW-NSEAICKMSA-N	629.485	5.055	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	253499466	HOMPZGISDANFBM-BDTAMCFRSA-N	512.888	10.525	30	50	KKEA	biogenic
CC1=C2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]2CC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	257349320	NIBJHZMALCCDHM-YLWFILBCSA-N	510.679	8.286	30	50	KKEA	
COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5oc(C(C)(C)C)nc5C#N)CC4)ncnc32)cc1	2050024933	IUURWDFJZHIHMT-UHFFFAOYSA-N	533.636	5.580	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	59612365	XRDCRRGFDHIFOG-XMMPIXPASA-N	570.115	5.541	30	50	KKEA	
CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2)cc1	97950571	RETGEDGDZMUSEO-UHFFFAOYSA-N	574.758	9.604	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Br)c1	100077125	MMUCCILRDZSCPY-DFBJGRDBSA-N	560.941	6.760	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	100681484	NPLSQTCNIKPYGC-JOCHJYFZSA-N	552.580	5.042	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC	138477494	FCCZDEAAQZWMGI-ZAKDXXNHSA-N	638.075	10.874	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccc([C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3C=C)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	250447747	QUIOWIWSMQWLNP-JVNLLFHPSA-N	821.034	9.632	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N(CCNC(=O)C2(CC=C)CCCC2)C2CC2)c1	1875294368	GGFJBZBKXONLIX-UHFFFAOYSA-N	570.155	5.579	30	50	KKEA	
N#Cc1c(NC(=O)c2ccc(COc3ccccc3Cl)cc2)sc2c1CCCCCCCCCC2	2112456	QAXNEGULWNIBGD-UHFFFAOYSA-N	507.099	8.324	30	50	KKEA	
O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1	2520069	SJHTULIAQGCSPE-ZCTHSVRISA-N	543.048	6.084	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cc(Br)ccc1O	2891170	FJELAHLNKFDPEQ-UHFFFAOYSA-N	529.338	5.229	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1	2927409	NIGBWNJXNMUPDJ-XJFCNFDWSA-N	539.628	5.688	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cc2ccccc2cc1O	3001812	NTZCNQFWCDALSF-UHFFFAOYSA-N	509.429	5.792	30	50	KKEA	
COc1cc(Cc2ccc(N/C=C/C(=O)c3ccccc3)c(OC)c2)ccc1N/C=C/C(=O)c1ccccc1	6396036	FOEBLIOGMPXWRE-XPWSMXQVSA-N	518.613	6.912	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C	9271210	PACFMJLCKKCILH-HSZRJFAPSA-N	505.442	5.621	30	50	KKEA	
N=C1O[C@@H](c2ccccc2Cl)C(=N\Nc2cccc3ccccc23)/C1=N/Nc1cccc2ccccc12	25585338	YFTAZFZTWDKELA-CRTOWKIWSA-N	503.993	7.631	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	40165274	XHRPOTDGOASDJS-XNTGVSEISA-N	653.133	14.201	30	50	KKEA	endogenous,in-man
C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	59608189	YIAQPRQROONGDS-UHFFFAOYSA-N	561.520	5.244	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	96014560	ITYHVANGBZMQML-VQPPTFEMSA-N	954.086	9.113	30	50	KKEA	endogenous,in-man
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100562432	SGOZMXQSZXFNOA-PIKZIKFNSA-N	566.912	7.794	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	100576005	VFNCMGGDZGDMLW-DWXRJYCRSA-N	604.925	6.148	30	50	KKEA	
FC(F)(F)c1ccc(C(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1	100700443	JSHSYPICTHPXIG-UHFFFAOYSA-N	559.553	9.554	30	50	KKEA	
COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(O)ncnc43)O[C@@H]2CO[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344943	NWEBHSTVAZOVAY-VMXYUNNDSA-N	770.824	7.388	30	50	KKEA	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@@]12C	1857741711	KOUIOTCBGZWINU-HSJGYWADSA-N	546.489	6.985	30	50	KKEA	
C=CC(C)(C)n1cc([C@@]2(CC=C(C)C)C(=O)C(O)=C(c3c[nH]c4ccccc34)C(=O)[C@]2(O)CC=C(C)C)c2ccccc21	2332925061	NSFLYBPWWQGQLE-PQQNNWGCSA-N	576.737	7.846	30	50	KKEA	
COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc(OC)c1OC	1070645	WCEKOHGEXIYCLY-XRHLQHRESA-N	552.549	6.175	30	50	KKEA	
CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	1532094	OWZREIFADZCYQD-NSHGMRRFSA-N	505.206	6.490	30	50	KKEA	biogenic,in-man
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)nc2sc3c(c2c1=O)CC[C@H](C)C3	1772333	QCYOWAFGBDHRSN-KRWDZBQOSA-N	531.747	6.768	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	2757795	NQHXBWQCXKCLJS-FNZWTVRRSA-N	540.454	5.399	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(Br)c2)cc1	2757844	LSOACLULIXGMFQ-YUDQIZAISA-N	588.498	6.442	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	25781731	DBXFQSJAKONNMG-NRFANRHFSA-N	500.824	5.740	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	85809281	PPDBIVVWNXSKCW-ANFMRNGASA-N	793.356	16.902	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	95622485	FDCOHGHEADZEGF-QPLCGJKRSA-N	833.377	16.985	30	50	KKEA	endogenous,in-man
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	100732813	RFTHGYVUIMIHLJ-MAJWKWKESA-N	581.665	6.201	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1O[P@@](=O)(O)OCC[N+](C)(C)C	144109625	QFILBKCHKGLJKP-UHFFFAOYSA-O	595.738	7.723	30	50	KKEA	in-vitro
COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340131	XCSZRHBSQLYKOK-UISOVIGQSA-N	842.136	8.707	30	50	KKEA	in-vitro
O=C(Oc1c(Br)cc(Br)cc1Br)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	150345456	LNENJJYWXQQXHD-MRVPVSSYSA-N	642.835	6.915	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCN(c1ccc2c(c1)OCCOCCOCCOCCO2)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)cc2-c2nc3ccccc3s2)n1	150361863	GKECPCDOXPTPSM-UHFFFAOYSA-N	925.615	11.232	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Br)c(O)c(OC)c2)cc1	150409759	AOELLSRNDQRGSZ-URAOTHONSA-N	634.523	6.156	30	50	KKEA	
CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3ccccc3)C(=O)/C2=N\Nc2ccc(C)cc2)c1	150547379	IFHNCSWFGDXQDL-COHVINCYSA-N	714.911	8.725	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	198358776	OVCGTEBXOCFVEO-OHRCZFALSA-N	857.208	12.285	30	50	KKEA	
C=C[C@H](OCc1ccccc1)[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C)C2(C)C	216536057	SUIMSSYQZHKLAO-CVMHMPOGSA-N	847.175	9.016	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1-c1ccccn1	1283253	DQUWQGROJMQSHJ-UHFFFAOYSA-N	588.123	5.544	30	50	KKEA	
COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	1438585	LULFRYIMJSQNHU-DWXRJYCRSA-N	521.610	5.034	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cc(Br)cc(Br)c1O	2192936	ZIFBUANJTJPCQJ-QHCPKHFHSA-N	527.256	7.380	30	50	KKEA	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2542943	WBCCHPVOTGIPCF-RPPGKUMJSA-N	508.814	6.195	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(F)c2)cc1	2792811	BIYAYBIXHBZDLP-YUDQIZAISA-N	527.592	5.818	30	50	KKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	2927755	WSRGFFYDWFNGQI-NJHZRGNWSA-N	537.612	5.596	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3c(Cl)cc(Cl)cc3c2=O)cc1	4081993	NYBVZQLZJCWAEK-CHAGWJKLSA-N	533.411	7.088	30	50	KKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1	8440229	JKLLWSGFDNBPBK-FPHQXIGGSA-N	585.653	5.581	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	59706440	YVPJEJAIOCYVNG-JMQGSBJISA-N	554.470	6.960	30	50	KKEA	
C=C[C@@](C)(CO[C@@H]1CCCCO1)C[C@H]1O[C@@H](Sc2ccccc2)[C@]23[C@H](CC[C@H]2O)CC[C@@H](C)[C@@]13C	71786302	XKEBWYLKXGJFQW-QBLHGZGHSA-N	500.745	6.823	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100550249	YMUOTQDQFMUMNW-UKJJDJLKSA-N	553.655	6.078	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(Cl)cc2)cc1	100679417	ABPVTEHGLUEXTL-JOCHJYFZSA-N	555.052	6.243	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S	100871342	QACQCGHTTOZGMO-OOAXWGSJSA-N	551.753	8.029	30	50	KKEA	
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)(O)OCCN	102190344	PGDKJXWZRREZOX-MUUNZHRXSA-N	593.783	7.766	30	50	KKEA	
O=C1C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150422218	VYDIZMCIRGAMGG-QMMFTLRZSA-N	667.740	6.946	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	169617265	JFINWHAGRNLNSQ-JHPRIADQSA-N	554.481	6.170	30	50	KKEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253503476	PYMRPIRPJGSGSS-IJCLDVQPSA-N	745.914	5.112	30	50	KKEA	biogenic
C[C@]12C=CC(=NOCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	253534151	ZPXHVNPZTXFIOI-ZKNWFQRSSA-N	534.697	5.224	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	261525984	YVBUQOZKCCPFCZ-JLHIANTFSA-N	888.234	5.768	30	50	KKEA	
CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(C#N)c3nc4ccccc4nc3n2CCc2ccccc2)c1	1776005207	DIVLGYQOOUJQML-UHFFFAOYSA-N	530.009	5.008	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	2758071	UVFIGMDKSMTZMQ-AREMUKBSSA-N	534.008	5.673	30	50	KKEA	biogenic
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950922	CKRCNGNZGXMWBN-QHCPKHFHSA-N	553.040	7.885	30	50	KKEA	
CCCCCCCCCCCCCCCc1cccc(O[C@H](CC)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	100990510	MBQFWSCVWKJOKE-SSEXGKCCSA-N	545.164	9.678	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@@H](COCCOC)OC(=O)CCCCCCCCCCCCC	139565661	HYXWVUFYXOOASK-JGCGQSQUSA-N	570.896	9.507	30	50	KKEA	
COc1ccc(OC)c(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/Nc4cc(OC)ccc4OC)C(=O)C(O)=C5C(C)C)c(O)c32)c1	150346888	JKUFNLRZNPQIOW-NAZWXXJZSA-N	788.894	9.338	30	50	KKEA	biogenic
C=CCc1ccccc1OCCOc1c(I)cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OC	150353608	XQMWEDJEIJMOHK-ITYLOYPMSA-N	643.568	6.888	30	50	KKEA	
Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2c(Cl)cccc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)c1O	150353938	YGSQXXBQQKZITQ-JAVCYFNSSA-N	646.968	8.074	30	50	KKEA	
F[C@H](OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164730355	MEXQRXXROOSHGK-XPTRBJTASA-N	950.120	11.001	30	50	KKEA	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	250703534	VADLDXMTZVOQGZ-RAZVHJQOSA-N	774.392	6.473	30	50	KKEA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(OC)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C	252680357	ZPAWPHXIDYLVMD-BWYFLFFXSA-N	504.671	5.011	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C(N2C[C@H](C)O[C@@H](C)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	1286671833	WMHNWRMEPGNRAU-IPSGSFLJSA-N	919.078	5.847	30	50	KKEA	biogenic
O=C(C[C@H]1S/C(=N\c2ccc(O)cc2)N(Cc2cnc(-n3cccn3)s2)C1=O)Nc1cccc(Cl)c1Cl	1875353374	QKABROMGOYQGNI-RHBUKLTISA-N	573.487	5.502	30	50	KKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCC(=O)Nc2ccc(F)cc2)C2=C1CC(C)(C)CC2=O	1065451	PQTNOKVHCZMZCQ-UHFFFAOYSA-N	530.640	6.159	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	1082062	OLDNWIDHYRLCSP-GTYOFVGBSA-N	569.654	5.826	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1	1178697	HDPIVSMPIGAEOR-URAOTHONSA-N	500.042	6.717	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C	5355174	XMASRHZDIGOMCJ-HSZRJFAPSA-N	566.632	5.135	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc(C)cc2)cc1OC	9598249	VDTQLSNGNXLDAL-XJFCNFDWSA-N	522.645	6.321	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	71788124	DQZCUQJUXKWZEE-UMSFTDKQSA-N	606.848	8.746	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1C	97966742	ZSGRRMLUMLRIKX-AREMUKBSSA-N	571.512	5.237	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	100726570	YJFLVWWHHBYKSR-HSZRJFAPSA-N	571.486	8.920	30	50	KKEA	
CN(C)/C=C\C(=N/Cc1ccccc1)\C(C(=O)c1ccccc1)=C(/NB(c1ccccc1)c1ccccc1)C(F)(F)F	195780922	UCQXFLUQOQQCNR-ZUDCRZMMSA-N	565.448	5.798	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCc3nc4ccccc4n3C(C)C)C(=O)[C@@]12C	253414829	YTBWBTUBKPBLKO-NGAFNUOASA-N	571.674	5.502	30	50	KKEA	biogenic
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	253501700	BFHMKTVRGVIFNE-XWEXIPOFSA-N	701.986	6.572	30	50	KKEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253502312	BVRXYKXINDXTNL-IQKBYAKHSA-N	564.723	5.017	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	1501015247	LDQFLSUQYHBXSX-OIEMGJGGSA-N	949.314	7.605	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3	820775	IIHVGYLWPPXOGC-UHFFFAOYSA-N	505.459	5.233	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccc3c(c2)OCO3)cc1	1132133	ZNOJXNMKRIELNN-NGOKVRLYSA-N	513.546	5.122	30	50	KKEA	
O=C(CC/C(=N\O)[C@H](C(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1	102299871	ANQWRVUXGDCDIT-ZPDUGWTNSA-N	534.237	6.972	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150426649	MWQIIKDOJYSFOA-HWTUVFLMSA-N	649.750	6.720	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445229	CIXDOCCDZHMTLZ-UZGIXAGNSA-N	654.741	6.556	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150457683	HIBLOLNHIVPKHV-WKUSSTJHSA-N	682.651	8.266	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150463867	GHIQIZFTIAXKMO-GSYBUTJLSA-N	657.814	7.358	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1cccc(C)c1	245326871	MSBITWNEBKLAAA-PGUFJCEWSA-N	618.755	6.272	30	50	KKEA	
CCCCCCCCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253506604	VYQZKFDYFAVOLO-DUXYLJRESA-N	655.105	14.319	30	50	KKEA	biogenic
C=CCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccc(C)cc2)c1=NC(=O)c1cccc(Br)c1	334158135	SKJLVEMXIUKEEI-UHFFFAOYSA-N	561.461	5.300	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1C	1775953685	QILUFVJSEAEPCY-DHUJRADRSA-N	676.864	6.635	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2080799081	IOMFTBLAJCYZSH-UFCIQSEFSA-N	612.936	9.623	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191759	FJSHLESKBCATAY-QKFKETGDSA-N	527.996	5.698	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc3ccccc23)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925106	UHENGPUNXWCOCJ-OGVWKLGRSA-N	564.081	7.477	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(O)cc2)cc1OC	18126035	AIHSZONOIAHCDV-CHJDUVSTSA-N	524.617	5.718	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100550792	QLBKATVESTXVBE-ZTOMLWHTSA-N	548.466	6.977	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OCCC)c(OCC)c2)cc1	100677309	NRJYWDYVPNQINZ-AREMUKBSSA-N	608.713	6.387	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccsc2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccc(Cl)cc3C=C[C@@H]21	169620123	FTHLFQTXYHAVLJ-GCVVEYGVSA-N	500.067	6.588	30	50	KKEA	
CC(C)[Si](C#CC(C#C[Si](C)(C)C)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C	169982860	NSHAOWYNJNRTII-UHFFFAOYSA-N	665.360	12.828	30	50	KKEA	
CCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	197476676	VUJPSYQJTJSPOI-UHFFFAOYSA-N	503.301	5.973	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5cc(OC)ccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	217924952	FGXVIBQRKDVLFF-MDHATTPZSA-N	551.595	5.732	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1	253498800	YSTHYYPRYHADNW-GBMRVJTDSA-N	521.654	5.152	30	50	KKEA	biogenic
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/N=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253502004	SZJMBFDWIKYQBS-QQFCWHKSSA-N	576.910	8.591	30	50	KKEA	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253505628	SXJXXDFKTCCRQQ-RAFZAYGJSA-N	555.632	5.734	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	257350631	YVMVXZTYVCDORC-MBGFQYSGSA-N	556.853	8.657	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccco2)cc1OC	1108681	UMNZQFCATHKRPD-XMMPIXPASA-N	503.507	5.220	30	50	KKEA	
Clc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(Cl)c1	4113371	WNQXQPAMVXFPMJ-UXHLAJHPSA-N	540.499	6.184	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1OC	53359615	RZVXFMYOFMTGIN-QCBOHVIISA-N	579.096	7.880	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(F)c2)cc1	100681019	ZHEXPEKUAAPQKE-QFIPXVFZSA-N	538.597	5.729	30	50	KKEA	
C[C@H]1CC(=O)C=C2CC[C@H]3[C@H](CC[C@]4(C)/C(=N/N=C5\CC[C@H]6[C@@H]7CCC8=CC(=O)C[C@@H](C)[C@]8(C)[C@H]7CC[C@]56C)CC[C@H]34)[C@]21C	118915877	SUDAZYBPONYEQT-GIMMWXDJSA-N	596.900	9.339	30	50	KKEA	
O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1	150396689	PFKRGFYMBHZTHC-CAAPQZCDSA-N	674.848	10.694	30	50	KKEA	
COc1ccc([C@@]2(C#N)[C@H](c3ccc(Cl)c(Cl)c3)C[C@](O)(c3ccc(Cl)cc3)[C@@H](C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	150493475	HLCUEBMQWGJPMI-UHHBKZOMSA-N	770.367	11.735	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1\sc2ccc(S(=O)(=O)O)cc2n1C	150631109	DFOARZGVSAZJMX-MVJHLKBCSA-N	683.915	6.839	30	50	KKEA	
C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(C=O)c5c(c(OC)c4[C@H]3OC(C)=O)C(=O)O[C@@H]5OC(C)=O)[C@H]1CCC2(C)C	2332918222	GLHDMDXWBXVQJE-KEJVZPFDSA-N	540.609	5.261	30	50	KKEA	
O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1nnc(SCc2cccc(C(F)(F)F)c2)s1	1445951	DFQDSECIOUZPGJ-SFHVURJKSA-N	515.582	6.377	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1	2573680	UXLSLYMLEORURQ-JOCHJYFZSA-N	507.612	5.297	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(-c2ccc(Br)cc2)o1	8456509	FFRKYTMOWWJYBJ-SSEXGKCCSA-N	567.483	8.166	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731253	CPHJGLUPRZFWHY-NDEPHWFRSA-N	524.548	5.587	30	50	KKEA	
O=[N+]([O-])c1c(/C=N/c2ccccc2)oc(-c2c(O)ccc3ccccc23)c1-c1c(O)ccc2ccccc12	17223137	WXDGLWDETSFPKY-KCSSXMTESA-N	500.510	7.990	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	33355646	GMCUHKJVWDYORJ-HFJWLAOPSA-N	546.601	5.476	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	33358283	ALSOYSLRAPHJEF-IYCMYEMBSA-N	574.899	6.520	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	53359637	IBKWWBSFNCQSPU-BNHRFMORSA-N	540.635	7.093	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC	64858285	UVHUBDICYDPLIO-HHHXNRCGSA-O	552.754	7.036	30	50	KKEA	in-vitro
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1	97966867	CKCDOWLWXQZWIN-UUWRZZSWSA-N	582.656	7.540	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12	229893181	RARPEMFVVRDJSW-CQYMVYICSA-N	605.901	8.609	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1ccc2c(c1)[C@H](C)CC(C)(C)N2Cc1ccccc1	231434436	QZKNNPILDJKWMA-RDGXASFGSA-N	592.787	9.053	30	50	KKEA	
C=C1CCCc2c(ccc3c2C(=O)C(=O)c2c(C)coc2-3)C(C)=CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1	1078028660	SXQCYGZVSVUMEL-UHFFFAOYSA-N	556.614	7.967	30	50	KKEA	biogenic
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@@H](c2ccccc2)N2CCCCC2)cc1	1775974985	AKTWZIXMSLDEEN-YTTGMZPUSA-N	556.779	8.681	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NCCN3CCN(c4ccc(F)cc4)CC3)CC2)ccc1[N+](=O)[O-]	1875320862	XSNQZNXPNHOOQT-UHFFFAOYSA-N	672.633	5.572	30	50	KKEA	
Brc1ccc(-c2n[nH]c(CNC(=NCCc3ccc4c(c3)OCCO4)NCc3cccc(Oc4cccc5ccccc45)c3)n2)cc1	2325831051	YGTRDSGATOFUHV-UHFFFAOYSA-N	689.614	7.429	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2775696	SPOJOFQGLUDWLZ-NSYGIPOTSA-N	546.447	5.649	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	35913050	ZWACNLIJRQNJHX-WVMBUTMQSA-N	512.400	5.126	30	50	KKEA	
CCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2	59706320	ZZEZBNKOVMGPCS-UBOZLPQGSA-N	551.683	6.632	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	100722462	CZGXELKPGUEALF-OAQYLSRUSA-N	552.336	9.284	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118918982	ZPXHVNPZTXFIOI-LGOOLWCNSA-N	534.697	5.224	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150480422	RMHLKELEGUMZCP-QMMFTLRZSA-N	649.750	6.946	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCC	166791451	QDICJGWYEVKHJA-LHEWISCISA-N	667.069	12.528	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@@H]1N2C(=O)c1ccc(F)cc1	245263607	AZYVKUFRFDZGKF-FJJYDILVSA-N	512.432	6.287	30	50	KKEA	
CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253529399	ZKFLIWXGUCCLTR-YOVQXROTSA-N	693.842	7.149	30	50	KKEA	biogenic
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NCc3cc4cccc(OC)c4o3)CC2)ccc1[N+](=O)[O-]	1875320195	KSEXWWFAYJQWMM-UHFFFAOYSA-N	626.541	6.566	30	50	KKEA	
N#Cc1c(/N=C/c2cc(Br)cc(Br)c2O)oc(-c2ccoc2)c1-c1ccco1	704985	FISVMLTULDTDAP-PGGKNCGUSA-N	502.118	6.652	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2	1423018	AVMTWRQDADZTEJ-RUZDIDTESA-N	594.730	5.682	30	50	KKEA	
CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)c1	2108664	IGLWWHQOKISEQL-UHFFFAOYSA-N	512.660	6.238	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	16729941	CSGVPFXMNVKXPH-XRKRLSELSA-N	527.617	6.415	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@@H]3c2ccc(F)cc2)cc1	33354703	CJVQAHSAWKYOOD-JIYROHSKSA-N	553.033	7.702	30	50	KKEA	
CCCCCCCCCCCCCCCCNC(=O)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1	102308755	COEDGWXTVHQVGI-BGABXYSRSA-N	559.622	9.362	30	50	KKEA	
C(#Cc1ccc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccc(Sc4ccccc4)cc3)[nH]2)cc1)c1ccccc1	105438500	QUPUODBDOQHXNG-UHFFFAOYSA-N	612.823	11.113	30	50	KKEA	
COc1ccc([C@@](Cl)(c2ccccc2)c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1	150352314	FSYYFUVFEYRUHN-HSZRJFAPSA-N	754.908	11.168	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150435653	IZMFDJIOYIIQEF-QXCFGMLZSA-N	653.156	7.877	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1I	150481601	XCTRDSDCLNGCQB-XSZPGNIMSA-N	734.422	6.154	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)NC[C@H](O)CCCCCCCCCCCCCCC	202782369	SCCABQBVDWFVHP-JGCGQSQUSA-N	509.904	10.426	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1	229934286	JKLLWSGFDNBPBK-ICTSCBFQSA-N	585.653	5.581	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	1501015225	GJPFUHJUTMNEJR-JESJRWQBSA-N	757.103	8.777	30	50	KKEA	
C=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@H]1CC=C2CC[C@@H]([C@@H](OCOC)C(=O)C1)C2(C)C	1501064167	WMLHSPMGSAOJIP-BVMQYTHTSA-N	616.868	6.694	30	50	KKEA	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)c1	2325704798	YMBJLQAREIUYAA-WREWZOTASA-N	748.692	8.300	30	50	KKEA	
COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)N2C[C@@H](c3ccc([N+](=O)[O-])cc3)S/C2=N\c2ccccc2)cc(OC)c1OC	2325833663	PPUKPVSPGYCYER-RJFZDYPISA-N	672.763	8.274	30	50	KKEA	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1	1445844	KTTUXHBOXPHYCW-QGZVFWFLSA-N	500.020	6.151	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cc(C)ccc2C)cc1OC	1460999	XPKNBMLHBJAPMX-GPNASLBKSA-N	536.672	6.629	30	50	KKEA	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cc2c(cc1Cl)OCO2	2190004	HGEVGUOJFKTXJY-UHFFFAOYSA-N	565.062	7.057	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)c1	2789240	LNSIZTMWAIBPDP-UHFFFAOYSA-N	531.681	8.585	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3	3267607	VGIZYEFFTSEGNX-UHFFFAOYSA-N	565.742	6.077	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	4531496	CPICIMAOYNHTNT-RSORRPJOSA-N	667.416	9.031	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC	64858328	VSSNYUXSRXINIP-WRBRXSDHSA-N	505.677	6.559	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl	97950923	UYCUOCFDYHPTQP-JOCHJYFZSA-N	591.904	9.184	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	97966856	AJSHHHNNAGKZHE-PMERELPUSA-N	542.676	5.893	30	50	KKEA	
CC1=C(C(=O)OCCCCOC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1	150364595	ZJEATMIYOZOGFA-XPSQVAKYSA-N	764.872	6.919	30	50	KKEA	
Cc1ccc(N2/C(N(C)c3ccccc3)=C(/N(C)c3ccccc3)N(c3ccc(C)cc3)/C(=N\c3ccccc3)SC/C=C\CS/C2=N/c2ccccc2)cc1	150653869	LPPJANLELVAQFQ-KGJNLWCUSA-N	771.072	12.427	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1ccc2c(c1)[C@H](C)CC(C)(C)N2C	231434610	IQDYQVRNAJYZQX-CJXZHKSPSA-N	516.689	7.482	30	50	KKEA	
COc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1cccc(C)c1	239203483	SLGQCMTVVDWISU-UUWRZZSWSA-N	604.728	5.882	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1	257360809	IZGIQQFCMXUBRR-CZOINLDZSA-N	691.906	5.392	30	50	KKEA	
C=C([C@H](CO)C[C@H](O)C[C@H](C)CC/C=C(/C)COCc1ccc(OC)cc1)[Sn](C)(C)C	1501069171	MKDXMRIYNUWHSM-VNCARVJYSA-N	539.345	5.758	30	50	KKEA	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492529	YXLFXJKRSACMAD-ANPFRNHKSA-N	508.659	5.087	30	50	KKEA	
C=CCC[C@@H](C(=O)N(CC)CCN(CC)C(=O)C1(COCC=C)CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	1776004916	RMNWNTQASOOAKZ-MUUNZHRXSA-N	569.787	5.653	30	50	KKEA	
CCOC(=O)[C@@]1(C)C(C(=O)C(=O)Nc2nc3ccccc3[nH]2)=C(Nc2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1	1848444136	ORWOIKLHFXZKRT-GDLZYMKVSA-N	681.341	5.330	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	1070913	OMDDYQPXXBPWPU-PRAQEBQASA-N	599.640	5.635	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1	4064855	ULBHKGVKJGMYAV-INJOXJOKSA-N	502.614	7.254	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)sc2c1CCCC2	12402814	ZPPWTXRFDNPDNM-QHCPKHFHSA-N	504.652	5.656	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	25560485	OJXWOGTWWZMYMS-HSZRJFAPSA-N	507.936	6.786	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	97950818	AMWYVOUNDINEBE-XMMPIXPASA-N	580.066	7.835	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	97968998	HWMFZFKWZUAYTD-SSEXGKCCSA-N	558.675	5.511	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557268	PPDVPSDWFKHACX-MNNSJKJDSA-N	530.020	6.029	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1O	100738387	TUYRNAGGIJZRNM-LBHUVFDKSA-N	652.954	10.091	30	50	KKEA	in-vitro
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445566	LAAMMYNYDCEMFW-QJGFIUGVSA-N	662.233	8.003	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Br)ccc2OC)cc1OC	150467859	XUEDUGYOMRAVLH-ICACTRECSA-N	648.550	6.459	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(C)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC	218989669	NLVFKRJZNOWMJP-XYKFRZOESA-N	786.085	11.786	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1	2108500	ZSZFYDOEEYROEW-AREMUKBSSA-N	528.020	6.234	30	50	KKEA	
COc1ccc(Cl)cc1N/C(=N/c1nc(=O)cc(CSc2ccc(Cl)cc2)[nH]1)NC(=O)c1ccccc1	2594498	ONMHNTTZPXYQOY-UHFFFAOYSA-N	554.459	5.907	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8414781	QNBXJYSFSLIFHW-XMMPIXPASA-N	514.544	5.965	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1	8872310	TXGGKXCWOJOMFM-UZWMFBFFSA-N	576.617	6.691	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1Br)C(Cl)(Cl)Cl	97950900	OQVQCQWWLAUHIR-JOCHJYFZSA-N	542.817	8.765	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	100309323	UDHKRSZNYLYOEP-UHFFFAOYSA-N	584.797	10.689	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1	150435813	ABNUZXPLZCMGGZ-KFLIVHAJSA-N	634.710	6.980	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)cc3N2)cc1OC	169683197	PWNONGKAAGCGHV-BUTRMIIQSA-N	545.587	5.871	30	50	KKEA	
O=C(Nc1cccc(N=Cc2cc(Cc3ccccc3)cc(Br)c2O)c1)c1ccccc1Cl	252427620	ABRDQBARZHHBCI-UHFFFAOYSA-N	519.826	7.402	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)[C@H](c2cnn(C)c2)C1	1875293957	IXJKLSHMQYCMPS-VTRIWSNPSA-N	652.261	5.808	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cccc(F)c2)cc1	861359	FFHZIHVUMZGNRB-HLADLETHSA-N	511.593	5.982	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Br)cc1OC	1181974	ZXGZRUNIFWRNBD-XGCWNURASA-N	505.412	6.446	30	50	KKEA	
N#Cc1nc(-c2ccccc2)c(-c2ccc(C(=O)c3ccc(-c4nc(C#N)c(C#N)nc4-c4ccccc4)cc3)cc2)nc1C#N	1838183	BVOYOOXQKQFORP-UHFFFAOYSA-N	590.606	6.652	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(C)ccc3n2)cc1	2578231	CBZFSIWMVKYSPU-UHFFFAOYSA-N	558.516	8.525	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	8413292	FKIJNTSYNQKBLL-FQEVSTJZSA-N	517.767	5.012	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccc(F)cc1	8872292	SCNFWARTMRADCI-AJBULDERSA-N	547.635	5.055	30	50	KKEA	
Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccccc2O)c(C)c1	9235386	VRLYCSYGGPRYHC-UHFFFAOYSA-N	515.664	5.800	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(C)cc2)cc1OC	9598250	VDTQLSNGNXLDAL-WBBHLRKXSA-N	522.645	6.321	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1Cl	9993381	BAALFYUZNCPFDC-NIJXNBFTSA-N	524.013	5.063	30	50	KKEA	
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N	100698041	COJXKXMBXTZGKN-UHFFFAOYSA-N	600.697	5.919	30	50	KKEA	
Fc1cc(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4nc(c(-c5c(F)c(F)cc(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c1F	150339582	LPDUKFMYDJDZMC-UHFFFAOYSA-N	902.592	13.549	30	50	KKEA	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1	150457804	NQMFODSZYHMXAP-XMNHVCEGSA-N	634.710	6.898	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)Oc5ccccc5C)CC[C@]4(C)[C@@H]3CC[C@]12C	252438321	ZMWGTNHAGAIBGN-BYWBBGDBSA-N	520.798	10.209	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253500123	XBKPWPUIOKMUSY-OGECSILOSA-N	525.217	10.195	30	50	KKEA	biogenic
CC(C)[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253505793	LXJJPMRXQSENFL-APXWXODESA-N	590.849	6.962	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(Br)c(Br)c5)CC[C@]4(C)[C@H]3CC[C@]12C	253506926	ZHFOXALTEOYOCL-BWXZAFRTSA-N	664.563	11.425	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1501017196	YYWBZBZOTINVNZ-BZCHQFLLSA-O	991.406	14.052	30	50	KKEA	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CC2)C[C@H]1CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)ccc1Cl	1875295275	WDJMVDOUYUHNPT-QCDSWUKFSA-N	701.286	5.700	30	50	KKEA	
Cc1cc(C)c(C#N)c(Sc2nc(Sc3ccccn3)nc(Sc3nc(C)cc(C)c3C#N)n2)n1	1875391280	ZVNNPKJVTBHYPB-UHFFFAOYSA-N	514.665	5.487	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(CC)cc4)c3C#N)c3ccccc3n2)c1	2108351	SFNIYRPWOCXMPI-UHFFFAOYSA-N	517.654	8.024	30	50	KKEA	
Cc1cccc(C)c1/N=C1\S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1c1ccccc1	2188789	VNXKHBMWXWIFLO-QHRGSVBCSA-N	513.666	8.115	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1	2776085	LQZGDJMSXMOPAC-WVXBCFDCSA-N	544.047	6.332	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	10013752	AOXLUSUQLLXMKG-HMILPKGGSA-N	514.528	5.694	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC	97943414	JYJIYAOIKUDVPZ-OKLBSXPDSA-N	887.274	14.124	30	50	KKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	100554310	ZIAPDLGHZNSKQI-IPBJYNAHSA-N	558.074	6.723	30	50	KKEA	
O=C(OC1=C(C(=O)c2ccccc2)N(Cc2ccc(OC(=O)c3ccccc3)c3ncccc23)S(=O)(=O)c2ccccc21)c1ccccc1	150347906	LMDNRVOLXZGWPZ-UHFFFAOYSA-N	666.711	7.067	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccc(C(C)(C)C)cc5)nc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150353480	FEBFZGXNUHWEKM-BMBRRVPLSA-N	990.108	9.034	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NCc3noc4cc(F)ccc34)CC2)ccc1[N+](=O)[O-]	1875320046	DTDCWRKAYQOEHK-UHFFFAOYSA-N	615.493	6.091	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	672218	IJBJLRXIGQWDIZ-UVMFRMCBSA-N	514.625	7.186	30	50	KKEA	
COc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3cc(Cl)ccc3N2C(=O)C(F)(F)F)c1	718256	OEDBYRNSMVLIRR-WXTAPIANSA-N	526.942	6.812	30	50	KKEA	
C(=N/c1ccc(Cc2ccc(/N=C/c3ccccc3OCc3ccccc3)cc2)cc1)\c1ccccc1OCc1ccccc1	2854228	HPMNSLMSNKYVBL-BITFRASFSA-N	586.735	9.937	30	50	KKEA	
O=C1/C(=C/c2ccc(Br)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(Br)cc1	4547557	NWBVSURDMLDHAY-HOFJZWJUSA-N	523.268	6.764	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C	8816826	KQEIQBAZGKNQKI-QHCPKHFHSA-N	515.448	5.076	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC	98209306	QFFSGJSMHPWZOB-QSCHNALKSA-O	875.331	15.145	30	50	KKEA	in-vitro
CCCCCCCCNC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	100045921	GVNXTSFNUSLHNK-PWSUYJOCSA-N	607.301	7.336	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccccc2F)cc1	100674865	MOIUDXVUGIWLIV-DEOSSOPVSA-N	566.651	6.365	30	50	KKEA	
COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150342956	MECWEBCHRKVTNV-QQIWIMIASA-N	771.852	7.176	30	50	KKEA	in-vitro
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150510339	GKVCKYCEEJOVDO-IANOAQMISA-N	676.604	7.021	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	169617777	XXJFTXQYOOHVJZ-LGNVEDGCSA-N	614.533	6.187	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253504274	BCBXQCAEFQEDQZ-HVYVSMCVSA-N	584.838	7.984	30	50	KKEA	
C[C@H](/N=c1/scc(-c2cc(-c3ccc(F)cc3)no2)n1/N=C/c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	1875320469	QNXACCVTKUYPAY-QTZFQOLZSA-N	616.889	8.423	30	50	KKEA	
COc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc(OC)c1OC	1070637	WCEKOHGEXIYCLY-CLYVBNDRSA-N	552.549	6.175	30	50	KKEA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccccc1Cl	2543915	UUAPXIOHQNJEFQ-BRJLIKDPSA-N	506.784	5.781	30	50	KKEA	
Cc1ccc([C@H]2C(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=C(c3ccccc3)Oc3ccccc32)cc1	4577679	JOWZIVQUXPHWIV-ZOUCTGKASA-N	506.518	6.845	30	50	KKEA	
CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1	8590165	VYHBCWDHWUZCGX-UHFFFAOYSA-N	503.477	5.686	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC	85559809	AEUCYCQYAUFAKH-DITNKEBASA-O	843.245	13.917	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	100226802	GAUXBSWAKJJNBB-XIFFEERXSA-N	592.821	8.356	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	100575911	KADXRKNJWRAPRV-ZOYWYXQUSA-N	572.101	7.242	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl	100726864	PUTMPAIPPQAFGO-DEOSSOPVSA-N	581.050	7.965	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)cc2S(=O)(=O)O)C(=O)[C@H]1/N=N/c1ccc(OC)cc1	150395453	BAQSVARNVVDRDB-HGGHZMATSA-N	704.934	10.851	30	50	KKEA	
FC(F)(F)c1ccc(-c2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc([nH]4)c(-c4ccc(C(F)(F)F)cc4)c4nc(c(-c5ccc(C(F)(F)F)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	150656144	OKISIYIWFSIZIA-UHFFFAOYSA-N	886.740	15.399	30	50	KKEA	
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccc(OCc4ccccn4)c2)CC(=O)O3)C1=O	263585044	DLXAOWWJGRCOBY-YMCFUUGVSA-N	505.526	5.726	30	50	KKEA	biogenic
CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)nc3ccccc3c2O)nc1-c1ccccc1	299738182	GXKNTIVEUMXIMM-UHFFFAOYSA-N	559.776	9.265	30	50	KKEA	
COc1cc([C@@H](CC(=O)N[C@@H](CCSC)c2nc(C)no2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824896210	INOASZMUWRGGCG-IVHODHGVSA-N	702.182	5.282	30	50	KKEA	biogenic
C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(C=O)c5c(c(OC)c4[C@@H]3OC(C)=O)C(=O)O[C@H]5OC(C)=O)[C@H]1CCC2(C)C	2332918221	GLHDMDXWBXVQJE-FHSGXORVSA-N	540.609	5.261	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1	2107763	VOMRAAQMCPCKQK-MRXNPFEDSA-N	505.594	6.670	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1	2927416	NIGBWNJXNMUPDJ-DLLPINGYSA-N	539.628	5.688	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	4788183	IPTMHZIJYBNUBZ-OOXUFLSTSA-N	579.741	6.859	30	50	KKEA	
O=C1N/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cccc(C(F)(F)F)c1	6142427	CSBFAOUFRCUMCL-NPAZAKLCSA-N	511.447	6.148	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	85433135	NRJAVPSFFCBXDT-WBCKFURZSA-O	791.169	12.804	30	50	KKEA	investigational
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	97950929	IXVVXDDMBHXOTC-JOCHJYFZSA-N	568.011	7.785	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1C	101128558	WGJWTCMRKFMMFT-AHNSQEAUSA-N	608.745	5.196	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509652	ORLUHVRMNFWKHC-KEEVHDRGSA-N	640.571	6.808	30	50	KKEA	
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	257360839	KQKIBPHENIYGEF-LPAJBHDCSA-N	741.990	5.238	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccc2c(c1)N(C)C(=O)CO2)N(C)CC4	263584772	ALNBCIIYZRJPLG-UHFFFAOYSA-N	568.626	5.094	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nn1C(C)C)[C@H]3c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)C2=O	824567290	PVDVRLSYSLDBAN-SXQDCVFXSA-N	694.524	6.886	30	50	KKEA	biogenic
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	1772492205	VVPXASQNOLYBCR-RUKRWYEFSA-N	673.932	5.792	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12	1772820338	JVQNCWJJEYAODC-WPRLFUABSA-N	528.730	6.725	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43O)C2)[C@@H]1O	2080792958	KQKIBPHENIYGEF-XWFBRQKPSA-N	741.990	5.238	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1coc2ccc(C)cc2c1=O	1074844	YVTMKFZLGNUODL-MMTVBGGISA-N	512.606	5.092	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1	8444367	BHWOUSAPMNWZHY-PMERELPUSA-N	533.584	7.312	30	50	KKEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)n1-c1ccc(OC)cc1	12212140	XUJYDXKNYIORSQ-UHFFFAOYSA-N	523.033	5.899	30	50	KKEA	
C=CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3n2)cc1	16805214	BAHUIMFASSBBPE-UHFFFAOYSA-N	503.933	7.035	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	19770989	VOSYOYIMCLKHNY-XMMPIXPASA-N	509.986	5.345	30	50	KKEA	
CC(=N\CCCC/N=C(C)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F	101397996	QPCPZROEXPJHRP-XYHWMHBNSA-N	596.576	6.504	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150352068	YHMDGPZOSGBQRH-UXSNSOQTSA-N	833.377	16.985	30	50	KKEA	endogenous,in-man
O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	150462986	PYLDXMLOKZKIHF-AYWGPLOBSA-N	646.961	7.188	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	150663311	ZHPQLLDBXUYCLU-NQHRYMMQSA-N	655.651	6.202	30	50	KKEA	
COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccccc3)C5=O)ccc2OC)cc1	253413827	VUAXCCYKYKEFEF-XQFNZYGSSA-N	548.591	6.383	30	50	KKEA	biogenic
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	1501017390	VOZHMDQUIRUFQW-VLTWYSOJSA-N	890.250	5.992	30	50	KKEA	
COc1cc(Cl)c(C(=O)N[C@@H](CN[C@H]2CC[C@@H](N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1	1771591527	BSISGUIVBKDTQO-QIKYYPRYSA-N	654.255	6.840	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2nc(C)cs2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443458	TYDBRBGUNUHWAR-XUYQEOARSA-N	701.194	5.416	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	848061	FIQHTMZZRQPVHW-DCFHFQCYSA-N	510.030	6.005	30	50	KKEA	biogenic,in-vitro
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccc(Cl)cc2Cl)cc1	2927266	RBYVTKLESZCTFU-SMSORMJASA-N	562.493	7.150	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4067811	WFHOTQAGTMXRSX-FYSMJZIKSA-N	542.426	5.097	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC	40164465	XWBWIAOWSABHFI-NUKVNZTCSA-N	594.022	11.123	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	40164522	SJDMTGSQPOFVLR-ZPQCIJQQSA-N	597.025	12.641	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC	85581568	MWRBNPKJOOWZPW-NYVOMTAGSA-N	744.048	11.609	30	50	KKEA	endogenous,in-man
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC	100613351	ARFXTIMIICRYDH-NDEPHWFRSA-N	543.689	6.726	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C	100672409	SBIRVLAWUDOJPJ-WJOKGBTCSA-N	568.670	5.653	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccc(C)cc4)cc3)=C(O)C(=O)N2CCCOC)cc1	100674632	PINMMARQMWYBBO-SSEXGKCCSA-N	543.660	6.368	30	50	KKEA	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br	150345310	CQRCJOLFCXVADJ-GZIAMUDNSA-N	862.670	8.613	30	50	KKEA	
C=C([C@@H](CO)C[C@@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831775	RTZZLFCCMUSLCI-IGITXVDJSA-N	549.457	5.861	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC[C@H]1C[C@@H]1CCCCCC	1501016498	XMJNEOHBOWKSJE-QGBCWPEESA-N	703.983	10.352	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC	1501017243	HLIJNIKSBCIDGO-XJTHSMQPSA-N	862.196	5.211	30	50	KKEA	
N#Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(C#N)cc4)cc3)c3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1	1848350170	XVTLXVUSHIRJCS-UHFFFAOYSA-N	548.649	9.772	30	50	KKEA	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl)c1ccccc1	1875294273	PVYWINKGKSUWLV-JSOSNVBQSA-N	681.255	6.168	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2ccc(F)cc2)nc1C	631125	JNJDDYHUCHZFGS-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br	1129980	UXFDOKAGLQNWSR-DEOSSOPVSA-N	543.433	5.848	30	50	KKEA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(Cl)c2)c1	2542994	DQKQLSQENJGGJB-DHRITJCHSA-N	502.821	5.951	30	50	KKEA	
C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)N3c4ccccc4Sc4ccccc43)nc21	2758143	HYCQQIPIMHTXOM-QFIPXVFZSA-N	509.660	6.866	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	97969501	CEQQSJHFERKWOX-LJAQVGFWSA-N	561.078	5.528	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCCCCCCCC)C2=O)c(C)c1	100871483	RCOKTURCDKQJBI-MKCFTUBBSA-N	601.882	9.535	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@@H](c3cccs3)C[C@@H]4C(F)(F)F)c2C#N)C1	109103041	TWVSMEQLFCYRLJ-CKUKBARFSA-N	570.460	6.678	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12	147265546	IQMKPBFOEWWDIQ-ZSMYEMOWSA-N	594.625	7.205	30	50	KKEA	
C=C1[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21	150342234	OXHGMTPGAFKZHK-VCSUHJLOSA-N	820.006	10.737	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1	150422254	LLZXFOFHTIFZMK-MDLGLMBTSA-N	642.774	7.468	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)NCCO)OC(=O)CCCCCCCCCCCCCCC	164536123	FKVOXWDPUFAYTD-PGUFJCEWSA-N	691.972	10.103	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	196114955	JFPNSFNTBCFSJS-UJYFMKILSA-N	743.060	13.060	30	50	KKEA	
CCOC(=O)C(=O)C1=C(c2ccc(O)cc2)N(Cc2ccc(F)cc2F)C(=O)N[C@@H]1c1cc(Br)c2c(c1)CCO2	2325832275	DETKPBCGVRHKPS-XMMPIXPASA-N	613.411	5.178	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)c(Br)c1	1152230	HVKKHYAFVBLEAO-WNSKOXEYSA-N	500.364	5.131	30	50	KKEA	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1Br	2851684	MKJKFBDBIPJQIX-CQSZACIVSA-N	573.542	5.094	30	50	KKEA	
O=[N+]([O-])c1cccc(/C=N/c2ccc3c(c2)ncn3CCn2cnc3cc(/N=C/c4cccc([N+](=O)[O-])c4)ccc32)c1	6456917	BYTGMAUYPBPBFG-LTTYKRRRSA-N	558.558	6.404	30	50	KKEA	
N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	12429098	HEUYJHKURFMFMC-ANNHOSHMSA-N	506.364	5.378	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)SC(C)=O	64858299	YPPZOKNKENLFTE-AREMUKBSSA-O	540.768	6.972	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	150349656	OPRWEYHEIDHWGM-UHFFFAOYSA-N	759.474	21.311	30	50	KKEA	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150417243	HCAHEUHRPNCUGH-DNNDWWBDSA-N	643.787	6.886	30	50	KKEA	
O=C1[C@@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccc(F)cc5)CCC[C@@H]4[C@H]3c3ccc(F)cc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F	150664058	JDRWLVAGSXHNPM-JNDPWWRYSA-N	670.545	5.777	30	50	KKEA	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C(F)(F)F)cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1	229877023	AAGBCOMBXJXFMS-NRSPTQNISA-N	530.524	5.116	30	50	KKEA	
CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C2=C1CC(C)(C)CC2=O	665635	KCZDFQGTKHXLIT-UHFFFAOYSA-N	591.546	6.782	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	689154	VUINUBTWTQASKR-SIBVEZHUSA-N	532.413	5.984	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1OC	1177510	FZNDIGWTTRIPRM-CLYVBNDRSA-N	505.412	6.446	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(OC)c2)cc1	2757538	JUTBFTHKWKRNGY-DLLPINGYSA-N	539.628	5.688	30	50	KKEA	
N#C[C@H](C(=O)c1nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nc(N)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1	5345106	OASFEBMCGMZGPW-SANMLTNESA-N	716.632	6.450	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C	5919080	SIMDAZOLCCXQCK-DEOSSOPVSA-N	546.645	5.983	30	50	KKEA	
CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O	8448980	LFHGYSVZKIXVNE-UHFFFAOYSA-N	507.671	7.744	30	50	KKEA	
C=C(Cl)COc1cc(CN(C(=O)c2ccc3[nH]c(C)c(C)c3c2)[C@H]2CCCCNC2=O)ccc1OC	12279962	DBTNRZBVHIREBJ-DEOSSOPVSA-N	510.034	5.236	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	59706222	ZBWHRGVLIAAWEL-RBTNQOKQSA-N	538.040	5.835	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C	100680341	LINODXZUMKVKKP-HSZRJFAPSA-N	601.508	7.063	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150482350	ZJSODRHOELEOHJ-TXTDGAROSA-N	680.204	7.069	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	150612941	UGJKPKPIWJIAQC-QHCPKHFHSA-N	662.937	8.871	30	50	KKEA	
O=C(NCCc1ccccc1)c1c(N=C2C(=O)N(Cc3ccccc3F)c3ccccc32)sc2c1CCCC2	252586057	NDDKHJBPOUEHFW-UHFFFAOYSA-N	537.660	6.406	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609420	PZGGVRFULLAFKR-MPNRDCSFSA-N	892.266	6.216	30	50	KKEA	
COc1cc([C@H](CC(=O)NCc2c3c(c(OC)c4c2OCO4)CN(C)CC3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596472	VLGWVBZUDGGYMY-PXHCOSFKSA-N	765.212	5.022	30	50	KKEA	biogenic
CCCCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12	2390249	YKRCCHIAEBBJSG-UHFFFAOYSA-N	519.277	7.944	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2757970	BZDXZHAFLZLXTN-OOOSNSGVSA-N	567.682	6.598	30	50	KKEA	
COc1ccc(-n2c(=S)n(-c3ccccc3)s/c2=N\C(=N/c2ccc(C)cc2)c2ccccc2)cc1	8965436	LGRAZKKLUILWPD-GEADDECUSA-N	508.672	7.055	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3OCc3ccccc3)C2)[C@H]1c1ccccc1	17042844	QDEIVCZTHRBAPE-OOXUFLSTSA-N	514.625	7.186	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC	62238953	AVKVDDQTHIQFSC-UHFFFAOYSA-N	536.970	13.053	30	50	KKEA	in-vitro
N#Cc1c(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(-c2cc(Cl)ccc2O)[nH]c1=O	96934620	NZRBRJQYGLEINZ-UHFFFAOYSA-N	534.999	7.098	30	50	KKEA	in-vitro
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OC(=O)CCCCCCC/C=C/CCCCCCCC	97943421	CPXRDQYYTFNQMO-QSOYCWGUSA-N	711.125	13.733	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97977056	SDIGOCOORRIHRV-QGZVFWFLSA-N	578.775	6.531	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557759	DFVVEUITJOKMGC-DCFHFQCYSA-N	554.912	7.340	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	100681475	AERUDPREFPIWPD-QFIPXVFZSA-N	582.606	5.051	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	101022625	LDXALNGCTWLDHS-INIZCTEOSA-N	507.742	6.843	30	50	KKEA	
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@@H]32)C1	118918033	VTALWMSTDAVMGY-JKFYETBQSA-N	540.917	11.369	30	50	KKEA	biogenic
CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)[C@@](C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)O)ccc21	150355133	DHPDDVGVRRSIOX-BHVANESWSA-O	740.877	5.148	30	50	KKEA	
COc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(OC)cc3)SC2=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	245391963	RWXMFOWPOPHVEY-WGANVRAYSA-N	553.644	5.140	30	50	KKEA	
C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C	1776028925	AHHXLJGAODIDAX-WQQPUSSASA-N	540.694	8.178	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCC(=O)Nc2nc(C)cs2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442763	IKAUKAUOVTXTNO-NWVMLDRPSA-N	744.219	5.202	30	50	KKEA	
CCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1	1857790698	PPQNZVDOBYGOLY-KWDPNGDESA-N	639.106	13.811	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	1082087	BSUISPGUVCRMIN-GOXGLGGOSA-N	567.638	5.734	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	1182246	BSKBNXHQNOUPBV-QLXKLKPCSA-N	505.412	6.533	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	1458960	QEMRRNBETSHQPM-XDCSYDRFSA-N	560.650	6.927	30	50	KKEA	
CC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	1997853	OWZREIFADZCYQD-WSTZPKSXSA-N	505.206	6.490	30	50	KKEA	biogenic
COc1ccc(Br)cc1/C=N/N1C(=O)c2ccccc2N[C@@H]1c1cc(Br)ccc1OC	2746827	XVAZZPYEKGUESQ-BTSCWMHGSA-N	545.231	5.829	30	50	KKEA	
CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1	4046384	KMMSHHAHJWMUJH-UHFFFAOYSA-N	504.870	7.609	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19848738	XLUZFRMFDZZCMI-OUTSHDOLSA-N	508.574	5.742	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCCC)cc2)nc1C	100680358	QVPOHYXASYVVJH-AREMUKBSSA-N	590.698	6.545	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150343763	XWMIXYNBVNTPFV-REXQBJLCSA-N	814.126	8.526	30	50	KKEA	in-vitro
N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@H]21	230100571	XMFAQRSXXIRBJX-BSVVFNILSA-N	538.489	6.636	30	50	KKEA	
CC(C)=CCC[C@@]1(C)C[C@@H](O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	255964740	BLDWFKHVHHINGR-ALGXUYBWSA-N	646.777	6.650	30	50	KKEA	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2CC[C@H](NC(=O)C3(CC=C)CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cl	1776003978	FZXOAPDXCWZRDQ-SANMLTNESA-N	689.250	5.785	30	50	KKEA	
C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC/C(=N\N=C5/CC[C@@H]6[C@@H]7CCC8=CC(=O)C[C@@H](C)[C@@]8(C)[C@@H]7CC[C@]56C)[C@@]4(C)CC[C@@H]3[C@]21C	1857795437	SUDAZYBPONYEQT-XLLGIHLGSA-N	596.900	9.339	30	50	KKEA	
COc1cccc([C@H]2C3=C(C[C@H](c4ccc(F)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1	718045	MJPCQJZPUVXXEX-WRGVRERRSA-N	514.553	5.600	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccccc2OC)cc1OC	1461004	XSHCCMIQKRHGPY-WKRVVKTRSA-N	538.644	6.021	30	50	KKEA	
N#Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N	1851006	UIYFCMWSWVCFRL-UHFFFAOYSA-N	502.511	5.591	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1	2757958	MJQQIMJHCHDHRC-INJOXJOKSA-N	597.664	5.613	30	50	KKEA	
C=CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3Cl)c(OC)c2)SC1=S	2961115	XLNLMIOOKIMKCH-WOJGMQOQSA-N	557.862	5.919	30	50	KKEA	
Cc1ccc(N[C@]2(NS(=O)(=O)c3ccc(C)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1	3123246	YZANZYXHMAVSSD-IBGZPJMESA-N	577.144	6.010	30	50	KKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(Br)cc1Cl	19841345	ZAAKYYZBQJUQLG-UHFFFAOYSA-N	512.835	6.475	30	50	KKEA	
N=C1O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N\Nc2cccc3ccccc23)/C1=N/Nc1cccc2ccccc12	25584860	IPPHDEKJJJFSTE-HMCZTYNUSA-N	514.545	6.886	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	97966817	LZNUQVWNVJKOCK-GDLZYMKVSA-N	544.648	5.208	30	50	KKEA	
CCCCCCCC[C@@H](CCCCCCCCC(=O)O)[C@@H](CCCCCCCC)CCCCCCCCC(=O)O	101016110	CDPWAVDXAFFUOR-HEVIKAOCSA-N	566.952	12.131	30	50	KKEA	
CCCCCCCCc1ccc(-c2ccc(-c3cn4nc(-c5ccc(-c6ccc(CCCCCCCC)cc6)cc5)sc4n3)cc2)cc1	150390031	KZVMEXLXEYJLRD-UHFFFAOYSA-N	653.980	13.265	30	50	KKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	150471528	AGPRCQWHFGWEPX-UHFFFAOYSA-N	633.504	5.467	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCC	150567577	QAXLTFVHNINRAJ-TWWYHOGWSA-N	824.172	6.965	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCCCC)(Cc1ccccc1)Cc1ccccc1	169818407	MBPYLRVJERINGY-UHFFFAOYSA-N	717.340	17.522	30	50	KKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O	218067329	RPRNFROWKKRXAS-RWFYVVHNSA-N	528.557	5.725	30	50	KKEA	biogenic
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253533314	GUYZSCCGONIRKK-XQVRGGRWSA-N	578.750	5.523	30	50	KKEA	biogenic
CC(=O)O[C@H](C[C@H](C)C1=C2C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@]2(C)CC1)[C@@H]1OC1(C)C	257494074	NLOAQXKIIGTTRE-DBLKWPEOSA-N	514.747	6.411	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	261525074	WSLBJQQQZZTFBA-FWDWTPCHSA-N	953.094	8.896	30	50	KKEA	
C#CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)ccc1OC	888089325	VNBIEVQQPFSNIA-HPINIJDYSA-N	608.043	5.229	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N[C@H](CNC(=O)[C@@]2(CC=C)CCCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)c1	1776004140	GYXJAQFURQFIBI-XLNFBEDTSA-N	715.357	6.966	30	50	KKEA	
C=CC(C)(C)n1cc([C@@]2(CC=C(C)C)C(=O)C(O)=C(c3c[nH]c4ccccc34)C(=O)[C@@]2(O)CC=C(C)C)c2ccccc21	2332925059	NSFLYBPWWQGQLE-BCRBLDSWSA-N	576.737	7.846	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)c(Br)c1	1152227	HVKKHYAFVBLEAO-IQMFZBJNSA-N	500.364	5.131	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	97950819	AMWYVOUNDINEBE-DEOSSOPVSA-N	580.066	7.835	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100562998	AACIDKCASCFPJZ-RBISFHTESA-N	528.446	6.554	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C	118917997	YNHQSVAFFONAPB-ARIGCJQXSA-N	548.896	10.444	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	150343486	UGBCBXMLXHJYBS-FAIXQHPJSA-N	695.123	13.308	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	150361419	YPMNDOUIDVDQOW-CZTCNMGMSA-N	889.485	18.545	30	50	KKEA	endogenous,in-man
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150458722	CSMVLPGZCSFUOR-RWMNMRIUSA-N	655.798	7.052	30	50	KKEA	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150469600	ZOWUBCWHELYFQW-QBTYMPIYSA-N	652.625	8.210	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169795592	IVWMVBZXKIOILW-RMXLIXJLSA-N	648.106	6.689	30	50	KKEA	
CCCCCCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCCCCCC	169954770	XQBCVRSTVUHIGH-UHFFFAOYSA-L	743.787	14.078	30	50	KKEA	
CCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253499003	BKCYYMDZDGYUTL-HZTVLSDGSA-N	542.958	11.695	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253502195	MONAOJUXJOXWQB-OJYRIWIHSA-N	738.962	10.123	30	50	KKEA	
C=CCCC1(C(=O)N[C@@H]2CCCN(C(=O)[C@H](CC=C)CC(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1	1875293970	JDBZOCNTJWLJEI-DNQXCXABSA-N	503.728	5.316	30	50	KKEA	
COc1ccc(/N=c2/scc(-c3cc(-c4ccc(F)cc4)no3)n2/N=C/c2cc(Cl)c3c(c2)OCO3)cc1F	1875319980	AYDQRRAJUNLJSL-UODLYUPGSA-N	566.973	6.655	30	50	KKEA	
CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)[C@@H]1C(=O)Nc1ccccc1	2325809559	IVIZDMWCJUPQSO-SLGZMBILSA-N	544.651	6.696	30	50	KKEA	
C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(C=O)c5c(c(OC)c4[C@@H]3OC(C)=O)C(=O)O[C@@H]5OC(C)=O)[C@H]1CCC2(C)C	2332918223	GLHDMDXWBXVQJE-KHMFJOALSA-N	540.609	5.261	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1	18172522	KVHQWLXYAHWXRY-GPNASLBKSA-N	513.081	8.129	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	20083450	BZSWGDMBZOUWOL-MUUNZHRXSA-N	514.622	5.113	30	50	KKEA	
CCCN(CCC)c1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	95100412	DTXSZKAEIZGFJV-UHFFFAOYSA-N	616.291	7.347	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100573411	PAYVBYUVHZEZCN-MYUZEXMDSA-N	600.937	7.054	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCc1ccccc1	100675221	SHROJGZFWVNOTL-MUUNZHRXSA-N	527.548	6.093	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCCCCCCCCCCC	101683508	JEMDXOYRWHZUCG-QNGWXLTQSA-N	609.033	12.984	30	50	KKEA	
N#C[C@]12CN(c3ccc(Br)cc3)C[C@](C#N)(C(=S)N3CN(c4ccc(Br)cc4)CN=C31)[C@@H]2c1ccccc1Cl	150386596	GHJHPWVBHGROSQ-ZJGIAAPESA-N	680.857	6.965	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150445851	OFZMUGYCGMCRGQ-VXJPNWOUSA-N	662.233	8.003	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	164990040	POFXNOHVAKKASZ-LFRDXLMFSA-N	676.116	6.870	30	50	KKEA	in-vitro
C=CCOc1ccc([C@]2(O)NC(=S)N[C@@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@@]2(O)C(F)(F)F)cc1	170623708	GHXXSKXJBNWWDS-ACIOBRDBSA-N	559.393	5.476	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccccc1	247857400	UTIKFJUWPWYULH-SEARTTMISA-N	684.619	9.641	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	256104971	FQZQXPXKJFOAGE-SZCVAIKZSA-N	867.152	9.285	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc(-c5cccnc5)[nH]c4c3)C[C@@H]1C)C2=O	888089863	LJZTYACDXBOADE-HJFSHJIFSA-N	530.968	5.214	30	50	KKEA	
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@@H](c2ccc(C(C)(C)C)cc2)N2CCCCC2)cc1	1775975965	MYLZYFGLCXHWFD-DHUJRADRSA-N	612.887	9.978	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC	2776470	XFFHRRFIWWOTIR-BCHFMIIMSA-N	526.029	5.299	30	50	KKEA	
CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1	60272658	AYYWUKWHSHVSLJ-MUUNZHRXSA-N	558.759	9.828	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)CCCCCCCCCCCCCCC	60292256	BPLYVSYSBPLDOA-GYOJGHLZSA-N	652.146	12.908	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	85552438	WBOZIXHPUPAOIA-JZZPSRGZSA-N	810.255	10.284	30	50	KKEA	endogenous,in-man
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1	95548589	VVJKKKDJADMKNM-UHFFFAOYSA-O	765.908	5.760	30	50	KKEA	in-vitro
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)c(C)c2)SC1=S	100792763	BLGORGXDBIUPDO-RRAHZORUSA-N	547.790	8.197	30	50	KKEA	
CCCCCCCCCCCC[C@H](CCC(=O)NOCc1ccccc1)C(=O)NOCc1ccccc1	101356780	SEUQKFSZJIZJJH-GDLZYMKVSA-N	510.719	7.190	30	50	KKEA	
CCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC(C)C)c1C	150421756	LNSHLIHMTZGRBS-UHFFFAOYSA-N	644.450	6.781	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	150567578	QAXLTFVHNINRAJ-KCJZCHLQSA-N	824.172	6.965	30	50	KKEA	
C=C([C@@H](CO)[C@@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831816	UUFNETIPIFQGMF-SKAVTYFNSA-N	653.656	7.037	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	253387658	RKRVMDIFXOUHOO-KSILANPJSA-N	903.422	6.221	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	1501015226	GJPFUHJUTMNEJR-NHFVBTCLSA-N	757.103	8.777	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	666716	WDHNANILLFWOQP-NLGDKJDOSA-N	553.655	6.208	30	50	KKEA	
COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc(OC)c1OC	1070641	WCEKOHGEXIYCLY-MYUZEXMDSA-N	552.549	6.175	30	50	KKEA	
Cc1c(NC(=O)CSc2nc3ccc(/N=C/c4ccc(I)cc4)cc3s2)c(=O)n(-c2ccccc2)n1C	150357177	XHYQJBMPHGBAJA-WKULSOCRSA-N	639.544	6.180	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@@H]3CCC[C@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150369903	WZGXSNHXTGGEGJ-IDYLGLMNSA-N	826.122	9.529	30	50	KKEA	
FC(F)(F)C(Oc1nc(N2CCN(c3nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c4ccccc4)c4ccccc4)n3)CC2)nc(N(c2ccccc2)c2ccccc2)n1)C(F)(F)F	150411688	IXXUNMJLFDBNRA-UHFFFAOYSA-N	910.724	10.067	30	50	KKEA	
CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150484895	JSDQHWDQKBHQLC-ZORLYMSLSA-N	687.840	7.504	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1	169818368	JDWPLIXJSWQWJO-UHFFFAOYSA-N	673.158	14.425	30	50	KKEA	
CCOC(=O)N1CCN(C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]4OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C)c(O)c(c(c6C5=O)C2=O)C3=O)[C@@H]4C)CC1	245226020	DNENKAQJQROMKF-AHIGRCGXSA-N	892.012	5.530	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	1501015316	ZCXQDNWIQSAJIR-HKHHALEVSA-N	759.119	9.001	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461083	TULDWSLHSPHYAQ-UGDMGKLASA-N	554.643	5.727	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C	1480015	AIYJTABEGJEOSG-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC	2757966	NNIVVZZCNIJWNM-IBVKSMDESA-N	507.652	5.362	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	2923373	LPRMRXRCKUPTRY-PZGXJGMVSA-N	533.621	5.334	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1	4047169	HJCDAFWYLHCSGR-RBBQXQBVSA-N	502.614	7.254	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411742	UCBBGXLXIZIEBX-KCWXNJEJSA-N	529.681	6.734	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl	100703506	RXQVEHUUMPUQSE-LJQANCHMSA-N	527.994	5.990	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	100823076	AKHVTQLCAVJHTI-INIZCTEOSA-N	517.748	6.299	30	50	KKEA	
O=C(Oc1c(Br)cc(Br)cc1Br)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	150345454	LNENJJYWXQQXHD-QMMMGPOBSA-N	642.835	6.915	30	50	KKEA	in-vitro
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br	150431988	WAUYJCKSLLJLNR-SATIQFTFSA-N	642.462	5.052	30	50	KKEA	
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4C#N)cc3)c(=O)n21	239025321	BKDWOIGKOFLPTE-MGBGTMOVSA-N	585.685	5.437	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1	253498801	YSTHYYPRYHADNW-GJYQJMANSA-N	521.654	5.152	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC=C2[C@H]4[C@H](C)[C@@H](C)CC[C@@]4(C)CC[C@@]23C)C1(C)C	1772820058	BHPGRVQWTLDDQX-ACORVUJUSA-N	665.144	14.057	30	50	KKEA	
Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325899037	KMCJDLHVVYFRGV-HZUPSRCKSA-N	679.004	5.265	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC	1181911	LSBRICPLGPFHAA-JWIGPWBQSA-N	505.958	6.245	30	50	KKEA	
Cc1cc(-c2ccc(/N=C/c3c(O)ccc4ccccc34)c(C)c2)ccc1/N=C/c1c(O)ccc2ccccc12	2053426	KEYZZKYBKUHHMQ-DITNJDIQSA-N	520.632	9.189	30	50	KKEA	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1	98050656	HJBKGPAPNQDLLT-XRKRLSELSA-N	568.651	5.455	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)ccc1O	100673205	OIFLBNJOGCAXKT-PMERELPUSA-N	558.675	5.598	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl	100673972	ZACVYXWOPHVPDR-NIJXNBFTSA-N	558.458	5.716	30	50	KKEA	
CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102309190	NJYKBGJKTFTXRY-MMBXUKERSA-N	569.727	5.151	30	50	KKEA	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OC)c1OCc1ccc(I)cc1	150388956	VDVMACSHKHGFEJ-WGOQTCKBSA-N	654.526	6.591	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccccc2OCc2ccccc2)cc1OC	150436585	ZTUKLNHJEHCEDX-SBVPHTNJSA-N	645.752	7.267	30	50	KKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1	169620423	GAFRLZYSMMBIDT-UGIFRYKUSA-N	544.467	8.103	30	50	KKEA	
C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12	253373989	KVUJWPMSFGUUSH-BRQNREJHSA-N	596.639	5.962	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CN7S(=O)(=O)c7ccc(C)cc7)[C@@H](C)[C@H]6[C@@]5(C)CC[C@@H]43)C2)cc1	253505806	MHKJDWCGADZSMG-DPHUBRGDSA-N	722.026	8.418	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	254403670	PAMSVEZLMFHGIB-WBJDRHSSSA-N	904.070	5.794	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1	257350161	VFGHBIXKSXXDAP-OLVCMIHCSA-N	582.935	9.826	30	50	KKEA	
COc1cc([C@@H](CC(=O)NCCCc2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595806	BBFZOTQBJKSGLS-IUNWLOQESA-N	690.149	5.606	30	50	KKEA	biogenic
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c(Br)c3n2)cc1	995778	NYPHIIPLXOLWLP-LBPRGKRZSA-N	590.425	6.496	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)s1	2188210	QVSANJPVEZOZRV-HSZRJFAPSA-N	523.655	5.934	30	50	KKEA	
N#Cc1c(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)sc2c1CCCC2	2862177	LNNOXAGWXAXNBS-UHFFFAOYSA-N	523.467	5.931	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1	4788159	IPTMHZIJYBNUBZ-JKFCTSDTSA-N	579.741	6.859	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	33358247	JGKRXGLYGYOROR-SDZGCHGRSA-N	634.172	8.075	30	50	KKEA	
CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC	100310727	MZHULIWXRDLGRR-UHFFFAOYSA-N	542.911	10.208	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nsc1SCC(=O)Nc1nnc(-c2ccccc2)s1	100665647	OSNOUVMTJQIPPB-UHFFFAOYSA-N	608.781	5.513	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OC)cc2)nc1C	100680393	UCVDXBWRNDVTLI-XMMPIXPASA-N	562.644	5.765	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(SC)cc1	100732596	NUXISBIELAMQPK-HDYLNDSGSA-N	535.662	5.131	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150446813	KHBYPCXXTNRGHC-VMFRQMAUSA-N	648.206	7.612	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1F	230027360	FDHFILKXBRXYCI-HNPKZYAISA-N	602.634	5.501	30	50	KKEA	
C=C1[C@H](O)[C@@H]2O[C@]3(CC[C@@H]2O[C@@H]1[C@H](O)C[C@H](C)[C@@H]1C[C@]2(CCCOC2)CO[C@@H]1C)CC[C@](C)(/C=C/[C@H](C)[C@@H]1CC(C)=C[C@]2(O1)O[C@](C)(C[C@@](C)(O)C(=O)O)CC[C@@H]2O)O3	247645405	JSUIGYVDMASVTL-UIRPGHRLSA-N	833.069	5.504	30	50	KKEA	in-vitro
C=C(CO)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12	1772820232	LIKVRUAPPXCRHS-WPRLFUABSA-N	544.729	5.697	30	50	KKEA	
NC(=O)C1CCN(/C(=N\c2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)c2ccccc2)CC1	1857799651	QQBSEDKCIATKNG-FSRJSHLRSA-N	501.055	6.406	30	50	KKEA	
CSc1cc(C)ccc1CNC(=NCc1cccc(CN2CCCC2=O)c1)N[C@@H]1CCc2ccccc2C1	2325852448	GHWIPMARIWLEIB-GDLZYMKVSA-N	526.750	5.632	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)nc2sc3c(c2c1=O)CCCC3	2671026	PCVAEQODWGIPFU-UHFFFAOYSA-N	577.584	6.608	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2788624	QWBFAAGXYQRXOV-IBVKSMDESA-N	522.623	5.261	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355891	UHNPQBGQBUFRRV-JOCHJYFZSA-N	520.607	5.508	30	50	KKEA	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(CSc4nc(C(F)F)cc(C)c4C#N)c3)c(=O)n2[C@@H]1c1ccccc1	8450808	GKLKWQAQBYCWCJ-ORVZPOCUSA-N	632.714	5.222	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	16729948	CSGVPFXMNVKXPH-PXJZQJOASA-N	527.617	6.415	30	50	KKEA	
CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(Cl)cc3)C2=O)cc1	22033431	OONVFLYVBLMCJW-YGYFLSRZSA-N	501.052	5.613	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	59835540	WDINUCGUCYAZPN-HPGBDJQBSA-N	531.565	5.696	30	50	KKEA	
CCOc1ccc(Nc2ccc(/C(=C3\C=C/C(=[N+](\CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1	85481972	YVNQAIFQFWTPLQ-UHFFFAOYSA-O	833.065	9.649	30	50	KKEA	in-man
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	100553105	CSENIHBGMSCXSP-CLYVBNDRSA-N	584.463	5.128	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC	100558819	DNIRRBBWXQNACS-KMRXNPHXSA-N	556.124	6.405	30	50	KKEA	
CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(I)c1OCc1ccc(Cl)c(Cl)c1	150362903	MKWMPUODOLINSS-PNQUVVCRSA-N	625.294	6.743	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1	245263610	AZYVKUFRFDZGKF-IBTIJVNASA-N	512.432	6.287	30	50	KKEA	
O=C1C[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1	253413313	ULSLKBBEHSPZGM-KAECXJSPSA-N	530.576	6.300	30	50	KKEA	biogenic
CCCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCCC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CCCCC)C[C@@]21C	254522821	XLSDZSJYKYDEJV-CEDGYLKBSA-N	686.902	8.289	30	50	KKEA	
C[C@@]12C[C@@H](c3ccc(O)cc3O1)[C@]13O[C@]1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1[C@H]3C2=O	257486931	MSVXRBNAPJJEDX-AXJHAWARSA-N	592.556	5.634	30	50	KKEA	endogenous,in-man
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccc3c(c2)OCO3)cc1	1132143	ZNOJXNMKRIELNN-MMTVBGGISA-N	513.546	5.122	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3	1772335	QCYOWAFGBDHRSN-QGZVFWFLSA-N	531.747	6.768	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	2859349	VZJIDVGJWVEJHL-AWEZNQCLSA-N	505.427	5.246	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	8836074	YNVLOYNXWUTHNM-OAQYLSRUSA-N	508.571	5.674	30	50	KKEA	
Cc1[nH]c2ccc(Br)cc2c1CC/N=C(/c1ccc(F)cc1)C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O	150348894	GAGYOMMSOVGADA-OXKNFPIISA-N	637.509	7.226	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(O)cc1Cl	150386539	OCZQGYGKQXWLRB-MQRJFLCVSA-N	768.377	10.275	30	50	KKEA	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150486541	MMGBAGCJGIQDKJ-CJJGVWJISA-N	636.151	6.670	30	50	KKEA	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	252695329	YFSJFJGUSDZTSP-WMXKERROSA-N	535.128	5.574	30	50	KKEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CCCc4c3[nH]c3c(Cl)cccc43)C(=O)[C@@]12C	263584744	ABURYXLXMAEFFA-NOORWFIYSA-N	547.007	5.371	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCc1ccccn1	888089345	WJVWAXOLLMIJNE-JKPODABLSA-N	608.043	5.413	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1OC	9020085	HRWDYOIXFQVEIV-MUUNZHRXSA-N	531.605	5.206	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1	9379995	GAUYAKUYMONNGV-NDEPHWFRSA-N	515.606	5.588	30	50	KKEA	
Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)cc1Br	12462180	WEGDIXUBVPNAKW-GNVQSUKOSA-N	523.862	5.658	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC	49783836	FVJZSBGHRPJMMA-XRSDMRJBSA-N	779.090	11.451	30	50	KKEA	biogenic,in-vitro
CC(=O)N1CCN(c2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)CC1	95100418	NJSUBEWCPYADMR-UHFFFAOYSA-N	643.273	5.390	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C	97966931	PCVRJMHWZSIMSM-JGCGQSQUSA-N	584.713	6.123	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100073218	PHPWAQPZOOYSQS-PZGXJGMVSA-N	566.912	7.794	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)Cc1ccccc1	169816871	RQWISGLLGJMZEG-UHFFFAOYSA-N	879.701	23.002	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253506203	QTZICMUAXVGJBF-URSXLENBSA-N	598.865	8.072	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1772491783	OSBLCQUEJHTRHA-CJLYTMTNSA-N	549.708	5.111	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	1438586	LULFRYIMJSQNHU-HFJWLAOPSA-N	521.610	5.034	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(Cl)cc4Cl)c3C#N)c3ccccc3n2)o1	2773761	WUVMSHRGEYHUAB-UHFFFAOYSA-N	504.398	7.963	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(O)c(OCC)c2)cc1C	5355361	KBXTXZFXTNAADZ-DEOSSOPVSA-N	580.659	5.613	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1COc1ccc(C#N)cc1	8440500	ARFCYWWTTNMIKS-URNDWHGUSA-N	596.687	6.541	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccc(C)c2)cc1OC	9598297	MTVWEYWXOQBVCU-WBBHLRKXSA-N	522.645	6.321	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccc(C)cc3c2=O)cc1	9730738	CUWGFIROEAJKRQ-HHHXNRCGSA-N	513.590	5.457	30	50	KKEA	
C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(Cl)c(Cl)c1	12343291	BKAUASWSCSYODX-FJEPWZHXSA-N	512.238	7.716	30	50	KKEA	
COc1ccc(OCc2cc([C@H]3C(C(=O)Nc4ccc(C)cn4)=C(C)NC4=C3C(=O)CCC4)ccc2OC)cc1	17778361	HSVMTXJBSGIULT-PMERELPUSA-N	539.632	5.593	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1	19761332	SSIDHYMYMMSQMK-LSTBZYJSSA-N	508.014	5.969	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)nsc1SCC(=O)Nc1ccc(OC(F)(F)Cl)cc1	33354917	YKUCKLPTLGMPMT-UHFFFAOYSA-N	641.477	6.812	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1	53307142	ITBGOPCBUUUPPR-SANMLTNESA-N	549.465	5.476	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2	59603580	ZXGLJVVOZYJQSK-JCOAXYOVSA-N	568.626	5.441	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC	97969551	OJPIDZCBZYACLQ-SSEXGKCCSA-N	550.611	5.765	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1	150435487	WCLVVDIDEIZFQI-SXARVTSNSA-N	705.858	8.066	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@H](c3cccs3)C[C@@H]4C(F)(F)F)c2C#N)C1	227510831	TWVSMEQLFCYRLJ-AKWBHNSASA-N	570.460	6.678	30	50	KKEA	
OC1(CC#CC[N@@+]2(Cc3ccccc3Cl)CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21	245246174	JQYUFEUVWGYAJH-HGGZLQRRSA-N	505.081	7.154	30	50	KKEA	
COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc1OC	263586235	ROWLWFTYJLWEMB-SNVQLJJKSA-N	511.530	5.261	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](NC(=O)C3(CC=C)CCN(C(=O)OC(C)(C)C)CC3)[C@H](c3ccccc3F)C2)c1	1875293823	DIDSQGHSWHZGHS-QWOOXDRHSA-N	765.348	7.178	30	50	KKEA	
Cn1ccnc1Sc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	714682	SUSIEWGTEPTQLL-HHHXNRCGSA-N	510.619	6.942	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1	2578224	XGYQCYPLAFMXLV-UHFFFAOYSA-N	544.489	8.217	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398556	AUAGIKDXYLZTTQ-UHFFFAOYSA-N	548.882	8.747	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	8892814	PZTHWWNFOCMJKQ-SANMLTNESA-N	527.061	5.128	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	19535821	PXFDYWKGMCPWIS-QFIPXVFZSA-N	518.448	5.643	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](C)NC(=O)c1cccs1	59603594	RMUIRTWSTJQROX-OAHLLOKOSA-N	534.505	5.127	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21	60272242	KRRKABAFWRIPGX-UHFFFAOYSA-N	510.851	10.360	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	97950915	NAFDEMAXWOZJJC-JOCHJYFZSA-N	557.459	8.530	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100554395	OAKSUYZJRUMOEN-GOXGLGGOSA-N	556.102	7.275	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	100680415	IBJFIBKKOSMTIG-AREMUKBSSA-N	588.726	7.054	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC	214477433	KYWHSWHGHPZPIC-GRVDWIIMSA-N	861.431	17.765	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@@H]3CC[C@]12C	409413870	LUWMKIRDWVRJIY-JVUZHDCUSA-N	535.651	9.401	30	50	KKEA	
Cc1ccc(-c2nc(C#N)c(NCc3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)c(C)c3)o2)cc1	1857799433	BZMFMNJLFSMXLF-UHFFFAOYSA-N	531.660	7.720	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br	861326	KQOWMLIMJYONIQ-FQRUVTKNSA-N	524.455	6.019	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)sc2c1CCCC2	2285085	JKIHTAARLIYAKY-UHFFFAOYSA-N	501.921	6.133	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)nc(O)c1[C@H]2c1cccc(O)c1	16286634	BOYRTHONCDJYLG-FQEVSTJZSA-N	504.568	5.289	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	100581866	KUGJLGNERNTKLS-CRICUBBOSA-N	606.966	6.475	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCc1ccco1)C(=O)C(O)=C3C(C)C)/C(=C/NCc1ccco1)C(=O)C(O)=C2C(C)C	150346602	CCZGPBKTHZJBCW-HJTNQMAYSA-N	676.766	7.845	30	50	KKEA	biogenic
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C1=O	150386077	CZXFZBXXIBSURP-XYGWBWBKSA-N	652.510	6.684	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCCC(C)C)c3)s2)cc1	150470210	KIYSKAQPCKRGKO-WGGXKBPPSA-N	643.787	6.961	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCC)CCCCCCCCC(=O)O	219971961	UVHRDGWHIDFWID-YTTGMZPUSA-N	538.898	11.336	30	50	KKEA	in-vitro
C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1	253371251	AQZJVQCZOOMNBR-BRQNREJHSA-N	596.639	5.962	30	50	KKEA	
COc1cc(C(=O)O[C@@H]2C[C@@H](C/N=C(/O)c3ccc(OC4CCCC4)c(OC)c3)N(C)C2)ccc1OC1CCCC1	328596988	CFGZBQJGKSQRFC-JYFHCDHNSA-N	566.695	5.581	30	50	KKEA	
C=CCC[C@H](CC(C)C)C(=O)N1CCCCC[C@@H](NC(=O)C2(COCC=C)CCN(C(=O)OC(C)(C)C)CC2)C1	1776003845	BHCFQEAUUHPLDJ-KAYWLYCHSA-N	561.808	5.722	30	50	KKEA	
C=CCOc1ccc(C(=O)NN2C(=O)c3cc(Br)ccc3N[C@H]2c2ccccc2OCc2cccc(OC)c2)cc1	8432694	YCOPQXCKZFQTPT-SSEXGKCCSA-N	614.496	6.513	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	8916512	WLBTWEJSMDEORT-ZTOMLWHTSA-N	520.069	6.976	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	33353435	UROPEGASBUUIRH-ZTOMLWHTSA-N	588.498	6.311	30	50	KKEA	
C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OCC)s1	59768373	WDFKUPQAPOTMFE-UHFFFAOYSA-N	546.725	5.039	30	50	KKEA	
CCCCCCCCCCC/C(=N/N=C(/CCCCCCCCCCC)c1ccc(C)cc1O)c1ccc(C)cc1O	102302296	SNGZWLZPAXSFFJ-OVTCTGMWSA-N	576.910	11.750	30	50	KKEA	
CCCCCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC	115626225	TZPUTMAFBSQBFS-UHFFFAOYSA-N	679.555	15.325	30	50	KKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c2ccccc21	253412110	PXIQSTQKIQUNML-BAAUMNHKSA-N	531.520	6.194	30	50	KKEA	biogenic
CSCC[C@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)c1nc(-c2ccccc2Cl)no1	409415568	QASSZKKHWJVCAM-IHLFRJKRSA-N	610.088	5.356	30	50	KKEA	biogenic
O=C1COc2ccc(-c3cs/c(=N/Cc4ccc(F)cc4)n3/N=C/c3ccc(Br)cc3Oc3cccc(Cl)c3)cc2N1	1875320865	XVYYGHVVVMCQNF-JHPPFYNZSA-N	663.956	7.878	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	861309	MZQGMZCHLANECT-PZGXJGMVSA-N	544.047	6.202	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2758269	BCIBLFMPZLRZHO-QVWWMRLHSA-N	521.657	6.826	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)nc1C	5355821	IKOCUOUMZXEMND-SANMLTNESA-N	568.651	6.299	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)sc2c1CCCC2	8455860	OODAWVXUHZKNGA-WBVHZDCISA-N	584.849	7.024	30	50	KKEA	
COc1cc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)ccc1OCc1ccccc1	9087240	MZDXCCPFWCDAND-JFLMPSFJSA-N	506.584	5.103	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2ccsc2)cc1OC	9599412	ITWIHCVXYVAJDI-RBTNQOKQSA-N	514.647	6.074	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	87528895	XWYSLMAMRKYUFH-HTOVTZSWSA-O	508.701	6.241	30	50	KKEA	in-vitro
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100556679	RJMIAGVDWNDBHJ-GOXGLGGOSA-N	537.656	6.458	30	50	KKEA	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	150432480	JWKYSSGLNKEAQT-RUZDIDTESA-N	624.096	6.444	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150485488	VULMHLJPDSBQAW-SSEXGKCCSA-N	690.872	8.987	30	50	KKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3c(F)cccc3Cl)C5=O)c(O)nc2c1	252494176	NNBKHXOLFJLVRV-IMQYADFFSA-N	517.896	5.799	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253505576	LDEPIPTXRUTPCM-SCJGHYKPSA-N	559.707	5.142	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	253682395	IBUKXRINTKQBRQ-AVTXGGDJSA-N	811.044	7.724	30	50	KKEA	endogenous,in-man
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(c3nc(-c5ccccc5)cs3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254504948	KSDGEPQEFBVELT-VTPCJMIBSA-N	939.097	5.904	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCCc1ccc2c(c1)CCO2	888089229	PNYRLXFNIDTOJZ-MBSOXWKSSA-N	663.119	5.995	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016456	XIBQVFRCUJZPTP-CZKDKLLMSA-N	943.099	8.954	30	50	KKEA	
COc1cc([C@H](CC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1848442737	HOZNIUUAMCKCDS-BNFXZTPQSA-N	670.155	5.134	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	689665	NZCCEYRIOMNUCB-GDJIYFAZSA-N	500.545	5.974	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc(F)c2)cc1	861358	FFHZIHVUMZGNRB-AYWVHJORSA-N	511.593	5.982	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1cc(Br)ccc1O	1117409	INJIUSJEPGAKLL-UHFFFAOYSA-N	542.484	5.762	30	50	KKEA	
COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(Br)c(O)c(OC)c1	1155698	ZKZHZOPWOFTJAX-CBZJRKILSA-N	582.491	6.019	30	50	KKEA	
C[C@@H](C(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1)N1C(=O)c2ccccc2C1=O	5433416	DJXYBWQDRIAXEV-MYUZEXMDSA-N	572.617	5.214	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97973665	WNWUMIPFLOKTEZ-UAQIPLLRSA-N	801.878	6.801	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1C(C)C	100086773	APZVAVHTQKZAOL-UMSFTDKQSA-N	612.877	9.962	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150435828	QESWFICZRKWJDI-ZORLYMSLSA-N	655.128	7.325	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150457457	VNVYFURFWXKENR-UGQRDJPYSA-N	677.848	8.358	30	50	KKEA	
CCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCC)(c1ccccc1)c1ccccc1	169818375	KSFCHIBFMOTZOD-UHFFFAOYSA-N	577.070	12.652	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	250798906	BWXDHBQGBNPJMN-VBHWJLTNSA-N	665.144	14.057	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	253498471	SJDMTGSQPOFVLR-STMOILGUSA-N	597.025	12.641	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@]12C	253499630	LQEPAKNLJUMKSY-NBYAFUHYSA-N	500.877	10.381	30	50	KKEA	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@](C)(O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1	253533374	JFBCPEYXJIIHIY-FORQZISESA-N	558.760	5.238	30	50	KKEA	biogenic
CC[C@H](C)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	253533680	PLKXUFTWZZOUBY-VGWTWQHFSA-N	500.680	5.143	30	50	KKEA	biogenic
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)/C(=C\COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@H]12	257356706	JTPYMYRQUZIMRF-LEDZNHMVSA-N	570.773	8.200	30	50	KKEA	
COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)cc(OC)c1OC	263585358	HTPBJWRGJYZCOD-QMFCMINHSA-N	568.534	5.728	30	50	KKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(Br)c1	1148973	GLYFMFTXGWLWKG-QRQCRPRQSA-N	502.430	5.444	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(Cl)cc2)cc1	2030056	NOLBOUUVEQETBV-GJBXTBEHSA-N	508.061	8.739	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCC(=O)Nc1ccc(Cl)cc1	2533846	UJKWNDKFJNFLPS-UHFFFAOYSA-N	526.765	6.786	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	2881857	AGAJPFUKOJGMFB-NRFANRHFSA-N	528.476	5.085	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC	2955236	TZFCROAPNSESAL-RUZDIDTESA-N	542.426	5.056	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	9777730	RYMGNYYRSYEQJK-QABMSTFYSA-N	532.681	5.483	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2ccc(F)cc2)cc1OC	18156113	GFXKHJZEWASCCL-QJWGWKRISA-N	544.579	5.608	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc3c(cc2Br)OCO3)cc1	59844555	KFHKMMHGGFDJBK-QUGAMOGWSA-N	554.437	5.500	30	50	KKEA	
CCCC(=O)C1=C(Nc2ccc(NC3=C(C(=O)CCC)C(=O)[C@@H](C(=O)OC)C(C)(C)C3)cc2)CC(C)(C)[C@H](C(=O)OC)C1=O	102942657	QOJVZOOCNMVEBA-NSOVKSMOSA-N	608.732	5.333	30	50	KKEA	
CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F	118920944	QSVWZQPYLRJDCO-CXGHSQGLSA-N	602.740	5.949	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1ccc(/N=N/c4ccccc4)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(/N=N/c3ccccc3)cc1)C(=O)C(O)=C2C(C)C	150341862	DCITYOKVLCDGOQ-JCYCWPRFSA-N	877.014	14.134	30	50	KKEA	biogenic,in-vitro
C(#Cc1ccc(-c2nc3ccccc3nc2-c2cccc(C#Cc3ccc(Oc4ccccc4)cc3)c2)cc1)c1ccc(Oc2ccccc2)cc1	150506333	CCPQOXHBBKDPEH-UHFFFAOYSA-N	666.780	11.348	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCc1ccccc1)(CCCc1ccccc1)CCCc1ccccc1	169818490	YUMCESUJYUCODH-UHFFFAOYSA-N	611.087	13.815	30	50	KKEA	
Cc1ccc(CCn2c3c(c4ccccc42)C[N@@+](C)(CC(=O)c2ccc(Br)cc2)CC3)cn1	252441205	KHCHFGOIHAGRSC-YTTGMZPUSA-N	503.464	5.736	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253505554	KVBSNHACBJJCBD-PTGKRDSWSA-N	642.874	7.829	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253505670	LIUMDNGTEHFECW-ZFAGACRGSA-N	670.928	8.005	30	50	KKEA	biogenic
CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	257360841	KQKIBPHENIYGEF-RPNVCJSFSA-N	741.990	5.238	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	261496356	IBUKXRINTKQBRQ-UZQWHFDKSA-N	811.044	7.724	30	50	KKEA	endogenous,in-man
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(Br)c3)C2)[C@H]1c1ccc(C)cc1	1257679	ISKHHOQNLQZLOT-RBTNQOKQSA-N	501.424	6.678	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)nc2scc(-c3ccccc3)c2c1=O	1896135	LOLPNUNJYAYZBI-KRWDZBQOSA-N	579.769	6.405	30	50	KKEA	
CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	2543135	KAGSXLNFLIGNJS-WGOQTCKBSA-N	531.428	5.078	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(Cl)cc1Cl)N(C(=O)C1CC1)c1ccccc1N2	8846339	UOUMMBULCORECE-VKGTZQKMSA-N	503.429	7.304	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(Cl)c2)cc1C	98050343	GLHYEIXFTQQNJD-NRFANRHFSA-N	539.009	5.548	30	50	KKEA	
CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	100306346	OYBMVMAXKOGYDC-UHFFFAOYSA-N	554.137	10.644	30	50	KKEA	in-vitro
CCCCCCCCCCCCC/N=C(/O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(/C(O)=N\CCCCCCCCCCCCC)c1c25)c43	150387211	KCFJBSHSBHBWBI-UHFFFAOYSA-N	791.086	14.365	30	50	KKEA	
CCCCCCCCCCCC(=O)Oc1c(Cc2ccccc2)cc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	150655829	NZNCDTSGZPRHKC-UHFFFAOYSA-N	644.006	9.680	30	50	KKEA	
CCCC[C@H](CC)CC1(C[C@@H](CC)CCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21	170159889	LGBZRFAFRYBGTM-NSOVKSMOSA-N	558.421	7.430	30	50	KKEA	
Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1	1569989219	DCGOHGQJHJXBGW-UHFFFAOYSA-N	569.683	5.306	30	50	KKEA	
CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O	1777699014	BRYXUCLEHAUSDY-WEWMWRJBSA-N	968.296	7.663	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN=[N+]=[N-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2060544158	XWDYQHIFHAUHJG-GKMZBMDBSA-N	522.778	7.640	30	50	KKEA	
COC(=O)c1ccc([C@@H]2NC(=O)N(Cc3ccc(OC)cc3)C(c3ccc(Br)cc3)=C2C(C)=O)c(Br)c1	2325837507	OIVBUYQQRQCWAM-VWLOTQADSA-N	628.317	6.274	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461008	KXRBIGHBSVRNDD-UVDDSOTQSA-N	554.643	5.727	30	50	KKEA	
Cc1cc(C)nc(N/C(=N/C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccc(F)c(Cl)c2)n1	6793268	KRJCAEGTKWPYPW-HWBMXIPRSA-N	577.060	5.079	30	50	KKEA	
CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1	8387062	DJCBWZGKLRSJMX-UHFFFAOYSA-N	620.496	6.807	30	50	KKEA	
N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2	8455859	OODAWVXUHZKNGA-NVXWUHKLSA-N	584.849	7.024	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1	97966874	DXYJHNMWZWDCJK-LJAQVGFWSA-N	605.529	5.637	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(Br)c1	100690385	ANWOKUZHLLLICN-FNZWTVRRSA-N	556.522	6.116	30	50	KKEA	
CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC	150469962	MHFIENMWLXGAQY-UHFFFAOYSA-N	743.281	11.921	30	50	KKEA	
Cc1ccc(Nc2c(Nc3ccc(N/C=C4/C=Cc5ccccc5C4=O)cc3)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])cc1	162721671	PKCFLRHPPXMPQR-UZYVYHOESA-N	720.623	9.160	30	50	KKEA	
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@H](c2ccc(C(C)(C)C)cc2)N2CCCCC2)cc1	1775975970	MYLZYFGLCXHWFD-PGUFJCEWSA-N	612.887	9.978	30	50	KKEA	
Nc1ccc(C#Cc2cc(C#Cc3ccc(N)cc3)c3ccc4c(C#Cc5ccc(N)cc5)cc(C#Cc5ccc(N)cc5)c5ccc2c3c54)cc1	1848350167	XTBAGFFOEWDGGT-UHFFFAOYSA-N	662.796	8.512	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)C2(CC=C)CCCCC2)c1	1875295143	RSDYHMMBJWFTBS-XLJNKUFUSA-N	632.226	6.760	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1	1082061	OLDNWIDHYRLCSP-IPBJYNAHSA-N	569.654	5.826	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC	2776471	XFFHRRFIWWOTIR-NIYFSFCBSA-N	526.029	5.299	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc2c(cc1Br)OCO2	2926375	ZKGCOJPBHUVJQK-QUGAMOGWSA-N	588.882	5.773	30	50	KKEA	
CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1	8398288	AYWGWQUXUIAGNW-UHFFFAOYSA-N	507.498	5.467	30	50	KKEA	
COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n1CC(C)C	14743937	LHDJBSXGYGJUAE-UHFFFAOYSA-N	528.609	5.059	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	27547052	XJYVXSLJLMUDSF-WRONEBCDSA-N	512.581	5.843	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	59603500	SVMRZKVVXFLINA-CQSZACIVSA-N	549.440	5.209	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100550808	QLBKATVESTXVBE-KPURRNSFSA-N	548.466	6.977	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	100560234	ALIALAMSHHENJN-JOTCCJEHSA-N	556.102	7.622	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	100678377	JTWGXPOVFVLUBZ-MHZLTWQESA-N	532.593	5.065	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OCC=C)cc2)nc1C	100680024	SSEGVPCWDHCFGX-SANMLTNESA-N	588.682	6.321	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1OCC	150457083	LWZQMYQLJRPHKJ-QMDVFYPZSA-N	659.761	6.883	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5F)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150459209	DKYTYDLUXGBXFD-RIEKNRFYSA-N	665.768	7.498	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463357	ZZKHMJFNQCFEHC-JNYBUSFRSA-N	647.778	7.498	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[SnH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	170162264	IXGCTPQSODDMDJ-UHFFFAOYSA-N	860.959	10.788	30	50	KKEA	
N=C1O[C@@H](c2ccc([C@@H]3OC(=N)C(=N\Nc4ccccc4)/C3=N/Nc3ccccc3)cc2)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1	198047975	HCBZHEUGOSKSSC-VGWSKYTISA-N	660.742	7.656	30	50	KKEA	
Cc1ccccc1[C@H]1[C@@]2(C#N)CN(Cc3ccccc3)C[C@@]1(C#N)C1=NCN(Cc3ccccc3)CN1C2=S	226624255	KRKRQSMAFXYESV-DOTMXCTOSA-N	530.701	5.087	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253499611	LILFVFNXCKTUBS-BDTAMCFRSA-N	506.840	10.258	30	50	KKEA	biogenic
CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	1772820031	FELYAZAWTURXNF-LWGWTLQNSA-N	867.127	6.150	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	1857525084	HOMPZGISDANFBM-NIDPCWKRSA-N	512.888	10.525	30	50	KKEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)C=CC(=O)[C@H](C)[C@@H]4[C@@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	2332926205	MDFZYGLOIJNNRM-KKVRVFKRSA-N	568.707	5.400	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)nc1C	631213	JOANBNJPZGGBRV-IBGZPJMESA-N	541.423	5.482	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1	2063169	AFFLKLJYCFCCEF-DICHSLLOSA-N	537.656	6.587	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2scc(-c3cccs3)c2C(=O)OC)nc2sc3c(c2c1=O)CCC3	2679398	MWDRJOAQDPJKQT-UHFFFAOYSA-N	543.717	5.440	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(CC)cc2)nc1C	16805433	ISOKLQWNVCJHKE-NRFANRHFSA-N	508.571	5.421	30	50	KKEA	
Clc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Cl)cc4Cl)cc3)cc2)c(Cl)c1	18107649	OEMOMICZCMIBCK-CBLSGYJOSA-N	512.267	9.392	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1	19804552	IDZLJFCXPXKTBB-DEOSSOPVSA-N	506.385	6.314	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1	59706458	PPVCRBFDVMPTRO-DICHSLLOSA-N	536.672	5.909	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	100701598	PXIWSRSULJALIP-NRFANRHFSA-N	553.984	7.395	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H](CC(=O)NC1=NN(c2ccccc2)C(=O)C1)C(=O)O	100725389	SUQOUTWTBDDPGD-SANMLTNESA-N	527.750	7.596	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC	150340126	XKXYLRHFXANGHG-IUPFWZBJSA-N	969.615	20.438	30	50	KKEA	endogenous,in-man
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1	150461239	DDNMCDZVBBTUFJ-RIEKNRFYSA-N	633.795	8.057	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC	150471592	NKLITVLXWCXDHB-HYVCFMKYSA-N	678.232	7.621	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150567362	WBOZIXHPUPAOIA-KQNBZXNGSA-N	810.255	10.284	30	50	KKEA	
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)N(C)CC3)OCO2	253499825	OZJCHCMGKZJUAK-IPXMLSKISA-N	535.725	5.852	30	50	KKEA	biogenic
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1	1857524867	XOHVXTSZCPGRLC-LNALEXQMSA-N	742.777	5.323	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1	666839	LOBJODLPXHPYNY-HKBQPEDESA-N	539.628	5.994	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1	1155623	CJWSDXHMYPVQSV-LYZGTLIUSA-N	515.606	5.329	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2scc(-c3ccc(C)cc3)c2c1=O	1896018	KKQRBXRWVCLQKE-UHFFFAOYSA-N	553.731	6.205	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191756	FJSHLESKBCATAY-PSLXWICFSA-N	527.996	5.698	30	50	KKEA	
O=C(Nc1ccccc1C#Cc1ccccc1NC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12	2900541	AFBHMHOYWFTGGN-UHFFFAOYSA-N	546.630	8.681	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(Cl)cc2)cc1	2926482	HOZIATCLFCATPS-DJUQAAIZSA-N	544.047	6.332	30	50	KKEA	
C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC	59603570	KDJHFHBLSBOUEP-SANMLTNESA-N	531.948	5.494	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	100559340	MGZSQHBGHWAAHA-SMSORMJASA-N	560.046	6.038	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1	100670073	SUXCFFVYQFMDCP-GDLZYMKVSA-N	602.529	6.674	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@]2(F)C1(F)F	100787039	LWRNQOBXRHWPGE-ZVHKOUPVSA-N	512.081	6.148	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@H](c2ccccc2)/C1=C1\C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1	102266176	HKQMVEYJUSCHJQ-ZZAPFRSYSA-N	616.760	10.238	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1	169818399	YOZGXCRPOHKCHO-UHFFFAOYSA-N	705.156	14.676	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	245228695	CPICIMAOYNHTNT-IRPXJGOYSA-N	667.416	9.031	30	50	KKEA	
COc1cc([C@H](CC(=O)NCCC(=O)Nc2ccc(NC(C)=O)cc2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595864	HUEWUCMRFWSMCZ-ZUERQSGRSA-N	736.174	5.084	30	50	KKEA	biogenic
CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@@H](C)[C@H]1O	936069351	AFJYYKSVHJGXSN-YCEJRFHISA-N	769.973	6.070	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3cccc(OC)c3)n2)cc1	1082465	LNEXNOPQFRPDIO-UHFFFAOYSA-N	511.603	6.044	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(F)c2)cc1	2792810	BIYAYBIXHBZDLP-DJUQAAIZSA-N	527.592	5.818	30	50	KKEA	
Cc1cccc(Nc2nc3nonc3nc2N/N=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c1C	8854827	HGFUESBBNHODPH-RAWMCFOBSA-N	503.906	5.431	30	50	KKEA	
COc1ccc(Nc2nc(N/N=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)nc(Nc3ccccc3)n2)cc1	16675585	PQBBXFKINPIYKQ-RHANQZHGSA-N	521.537	5.772	30	50	KKEA	
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(Cl)cc1Br	53277258	VGEDUHJTOUUPKT-UHFFFAOYSA-N	526.862	6.865	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	97976996	RXRPWNNPSAGYHH-HSZRJFAPSA-N	530.993	7.860	30	50	KKEA	
CC(C)CC(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100008472	PYCBVLUBTMHNPW-MHZLTWQESA-N	574.718	5.997	30	50	KKEA	in-vitro
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557763	DFVVEUITJOKMGC-HRFSGMKKSA-N	554.912	7.340	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100669464	VUINUBTWTQASKR-AFMDSPMNSA-N	532.413	5.984	30	50	KKEA	
COc1cc(-c2ccc(/N=C/c3cccc(I)c3O)c(OC)c2)ccc1/N=C/c1cccc(I)c1O	150350614	LHGANPHXBXFKKI-IHXWQEJPSA-N	704.302	7.492	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253502106	BTKOBXLKOUNJAZ-ZRCDHWNTSA-N	602.900	9.270	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	256104973	FQZQXPXKJFOAGE-TZNVWYODSA-N	867.152	9.285	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@H](C)CO5)[C@H](C)[C@H]4[C@]23C)cc1	257347450	IDRXMKKUUVPKNE-HMUKLIJYSA-N	755.008	7.387	30	50	KKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)cc1	263585024	DHRJAOLKAAPTKJ-YMCFUUGVSA-N	533.536	5.504	30	50	KKEA	biogenic
COc1ccc(C(=O)C2=Cc3c(OC)c(OC)c4c(ccc5cc(OC)c(OC)cc54)c3CCN2C)cc1	263585987	OPKNFZVPMAVFOV-UHFFFAOYSA-N	513.590	5.748	30	50	KKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(C(F)(F)F)c2)c1	649467	CLISYCFXCUKRNB-VWLOTQADSA-N	515.528	5.824	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)nc2scc(-c3ccccc3)c2c1=O	2083467	XMTSAEURKYXZMO-UHFFFAOYSA-N	579.769	6.549	30	50	KKEA	
Cc1c(C)c(COc2ccc(C#N)c(OCc3c(C)c(C)c(Br)c(C)c3C)c2)c(C)c(C)c1Br	2874888	PFWOSXIHLJURPI-UHFFFAOYSA-N	585.380	8.709	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	2927459	JVHRMJASSYUKKW-FKAPRUDGSA-N	507.630	6.580	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1	8846635	DBOABUYSCPZZAG-UDNBHOFDSA-N	512.625	7.315	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C	13916063	VPPCSJUGQJHNMM-HHHXNRCGSA-N	508.058	6.621	30	50	KKEA	
C=C(C)C(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(=O)C(=C)C)c3)cc2)c1	15134716	FZOIKURNVXKGTK-YTEMWHBBSA-N	504.586	6.508	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2Br)nnc1-c1cccs1	33354952	WDCVBEQCICROSF-UHFFFAOYSA-N	569.594	7.154	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	96287849	GLHPGZLPYRNVAR-SKCUWOTOSA-N	510.546	5.405	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	150663299	WCWSJFFITDLELK-UKDVSSAZSA-N	628.644	6.433	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(N(CC)CC)cc1	169620616	FKXFAIVAZFLUCC-SUHSUELASA-N	560.691	5.255	30	50	KKEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC(F)(F)F)cc2)=C(O)C1=O)c1ccc(OC(F)(F)F)cc1	218508881	UYJJXHXBLZICNC-QZTJIDSGSA-N	632.462	5.253	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253505572	LDEPIPTXRUTPCM-BDHMOJIJSA-N	559.707	5.142	30	50	KKEA	
O=c1c2cc(F)c(F)cc2nc(-c2ccc(C(F)(F)F)cc2)n1Cc1ncc(C(F)(F)F)cc1Cl	261495029	QPIHMIHKIUWZAW-UHFFFAOYSA-N	519.779	6.476	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	261523948	UBXIJOJXUFYNRG-JIGRMPJLSA-N	953.094	8.896	30	50	KKEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3OC)C5=O)c(O)nc2c1	263585418	IIEZQXFIKAONHK-HRGKPLJHSA-N	555.539	5.032	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	1204601	FFFCOIFKBQTWQU-BTYSJIOQSA-N	524.573	5.708	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(-c5ccccc5)cc4)c3C#N)c3ccccc3n2)o1	2111845	VTRQABICZQIXFU-UHFFFAOYSA-N	511.606	8.323	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC	2731770	QEHAGPMYBWRUGJ-XHCCPWGMSA-N	526.029	5.299	30	50	KKEA	
C#Cc1cccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc(C#C)c4)C5=O)cc3C2=O)c1	2924860	KFJWFGVSFKKIMW-UHFFFAOYSA-N	508.489	5.043	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(OC)c(OC)c1	9379651	LINRIBTYCIXLBC-MUUNZHRXSA-N	531.605	5.206	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	33358250	JGKRXGLYGYOROR-RZFQCGOMSA-N	634.172	8.075	30	50	KKEA	
COc1ccc(NC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	68576237	GJXLGRVQUNDZER-KOLCDFICSA-N	601.209	6.506	30	50	KKEA	
CCCCCCCCCCCCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	100011963	PVOLXHPPTSGWIX-NDEPHWFRSA-N	511.728	7.632	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	100670307	STPXDHXLWFLOPK-OAQYLSRUSA-N	535.269	6.394	30	50	KKEA	
CCCCCCCCCCCCCCCCCCc1cc(OC(=O)CCCCCCCCCCCCCCCCC)ccc1OC(=O)CCCCCCCCCCCCCCCCC	150634054	IQZUROQIVHNMRI-UHFFFAOYSA-N	895.536	20.824	30	50	KKEA	
CC(=N\Cc1ccccc1)/C(C(=O)c1ccccc1)=C(\NB(c1ccccc1)c1ccccc1)C(F)(F)F	225425988	YFFDAPCWAASQTE-RDOIJWCBSA-N	510.368	5.742	30	50	KKEA	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[C@H](c5ccc(F)cc5)[C@@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12	230011176	PFHSYTOKTREZFF-DGDQYRQOSA-N	561.694	6.353	30	50	KKEA	biogenic
CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCCCCCC	299817835	WKIODQZFUMOSRL-CEGIPFLCSA-N	698.127	9.596	30	50	KKEA	biogenic
CCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OC[C@H](O)CO)OCCCCCCCCCCCCCC	504196047	XUDYCYCHNPHWCC-KKLWWLSJSA-N	638.908	9.277	30	50	KKEA	
COc1ccc2cc1OCCCCN(C(=O)c1ccccc1C#N)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2	1857697384	SOPJNILYKUBJCY-XRKRLSELSA-N	523.633	5.333	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	718146	CUZCICFXLCZOFG-PLTNMMHCSA-N	542.632	6.032	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O	720180	WZKAILLZMJJXPJ-DEOSSOPVSA-N	538.394	5.653	30	50	KKEA	
CCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4cccc(OCC(C)C)c4)nc4ccccc34)c2C#N)cc1	2108306	QXZRJSNZCYCOLC-UHFFFAOYSA-N	545.708	8.660	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	2757442	HDNIWHVYPINMOG-NGOKVRLYSA-N	506.042	6.586	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(F)cc2)cc1C	5919780	HFLIPYLIUGBBTK-QFIPXVFZSA-N	536.581	5.423	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O	20131474	PQOMCGNAQRDPCK-HHHXNRCGSA-N	524.658	5.054	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@H](c3ccco3)CC2=O)N1	20322600	GIZCCLNHARMUOO-YHAMSUFESA-N	519.981	5.887	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC	35981313	AKAYTSNDHHNYMC-NNCILOIOSA-N	510.030	6.061	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C	100680397	UCVDXBWRNDVTLI-DEOSSOPVSA-N	562.644	5.765	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1	150384231	WPXBYZPPNWYIEK-FPNNDXFKSA-N	669.096	6.895	30	50	KKEA	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]21C	257348100	BJXKTOLJUYJWCT-RWAAUKONSA-N	554.815	10.416	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2926291	LMLCYIRKTSXPKP-HHHXNRCGSA-N	507.652	5.538	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2927380	FCSHXNXBXVJKQS-DFBJGRDBSA-N	500.422	5.935	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO	56897571	WXNRAKRZUCLRBP-UHFFFAOYSA-N	667.205	12.488	30	50	KKEA	in-man
CCCCCCCCc1cc(I)c(CCCCCCCC)cc1I	60290655	JNTDOQWSWMNCCX-UHFFFAOYSA-N	554.338	8.702	30	50	KKEA	
O=C(Nc1ccccc1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575355	ZNSJFNNRKLUACB-WCBMZHEXSA-N	571.183	6.498	30	50	KKEA	
COc1ccc(NC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	68576234	GJXLGRVQUNDZER-ONGXEEELSA-N	601.209	6.506	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccccc2)nc1C	97967151	YWKXLULHBVRDJB-SANMLTNESA-N	568.651	6.299	30	50	KKEA	
CCCCCCCCCCCCCCCCc1ccc(C(=O)O)cc1S(=O)(=O)N/N=c1\sc2ccc(S(=O)(=O)C(F)F)cc2n1C	150599720	QVCBSCKXVOVPQN-JCUPVDEDSA-N	701.924	7.752	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(Cl)c1	150662678	YKPLFDHMTBDKTJ-BIYCFNCWSA-N	669.096	6.895	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	230033938	RRSHAESVOXJHLJ-NQHRYMMQSA-N	578.637	5.554	30	50	KKEA	
C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(OC)c(OC)c4)coc3c21	263584786	ARKJFANJPSRHKI-IBGZPJMESA-N	514.530	5.579	30	50	KKEA	biogenic
CC[C@H](C)[C@H](NC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)c1nc2ccccc2[nH]1	824596489	XZDGXAZPYVFKDM-RLTMCFCASA-N	718.203	6.760	30	50	KKEA	biogenic
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCCc3ccc(Cl)cc3)c2C#N)C1	1775996494	AHVALSCYOLQLKN-QGZVFWFLSA-N	508.043	5.848	30	50	KKEA	
COc1cc(/C=C2/C(=O)c3cccc(Br)c3[C@H]2C)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	2325833723	RCINLFMPPRUYBV-FSTGKYBXSA-N	602.485	5.656	30	50	KKEA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccc(Cl)cc1)N(C(=O)C(F)(F)F)c1ccccc1N2	681832	BRHZQUUPHVDNJY-GKVSMKOHSA-N	541.913	6.711	30	50	KKEA	
C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O	4098424	QDKLRKZQSOQWJQ-SMDXAGPFSA-N	602.812	8.915	30	50	KKEA	endogenous,in-man
CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	4636072	MHQPYUJMTMQVDE-XHCCPWGMSA-N	514.528	5.694	30	50	KKEA	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	9861201	FZJWBXBCRXTMJT-JOCHJYFZSA-N	522.468	6.302	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1	20102972	WXPDNEINFVUVKP-NDEPHWFRSA-N	533.068	6.148	30	50	KKEA	
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2	95606301	IITCVPTZKLXSKQ-WLDYDBGISA-N	754.614	5.349	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1	95681726	ZFJPGQQBBNLQOX-VKHMYHEASA-N	526.133	6.420	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl	97950914	SFMCAWMYBVZZBK-QFIPXVFZSA-N	557.459	8.530	30	50	KKEA	
CCCCCCCCCCCCCCCc1ccc(O[C@H](CC)C(=O)NCCCNC(=O)c2ccc3ccccc3c2O)cc1	100663484	VQNWYLUDSNPONB-PSXMRANNSA-N	616.887	9.273	30	50	KKEA	
CSc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	100669816	QNRIIRXYVLYNGM-PIKZIKFNSA-N	548.630	7.428	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426879	GFTKTQWWAQYFNS-HEIROHQZSA-N	662.577	6.631	30	50	KKEA	
CCCCCCCCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCCCCCCCC)C2=O)SC1=S	150436379	VRTMPVRHBGDWIZ-OCEACIFDSA-N	658.974	7.286	30	50	KKEA	
CCCCCCCCCCCC[C@@H](Oc1ccc(O)cc1C(C)(C)C)C(=O)Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1	150541315	YHJJWJVVAALDFC-UUWRZZSWSA-N	778.649	12.163	30	50	KKEA	
O=S(=O)(c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1	150640842	ZXSKOESEMXHJKX-CTQPMARESA-N	636.773	9.179	30	50	KKEA	
COc1ccc(C(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@@H]4C[C@@H]4O[C@@]43C2)cc1	257348996	KQZNNHHBRGZDCQ-RBQOOFGBSA-N	536.797	8.473	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CN(C(=O)CC(C)(C)CC=C)C[C@H]2C)c1	1875295480	ZEYBXDYDBHXOIJ-QFQXNSOFSA-N	558.144	5.290	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	1201364	QAFILSKSPCGJCJ-CJAUYULYSA-N	540.454	5.724	30	50	KKEA	
O=C(/C=C/Nc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1	2831676	DHIKNOXDVWNVJS-WXUKJITCSA-N	526.228	6.829	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(Br)ccc1O	2882795	BPEHIPZRVMRFHR-UHFFFAOYSA-N	513.339	5.349	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1	4112004	CDZCRGUQECWICD-HVNZXBJASA-N	507.630	6.363	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	5357414	YATAZRHRDZEMHG-JOCHJYFZSA-N	553.036	5.938	30	50	KKEA	
CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	5928462	IPAYMHJCVHENJW-HRFSGMKKSA-N	529.731	6.818	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	8433291	PICJHQSPVVXSLA-SSEXGKCCSA-N	556.659	5.487	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)ccc1OC(C)C	9086036	LRSFLGOEPFAOSG-DEOSSOPVSA-N	521.411	5.718	30	50	KKEA	
O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1	29051656	KNMFTTWVELIVCC-CLVAPQHMSA-N	555.266	6.175	30	50	KKEA	in-vitro
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	59706233	QILMNIQOKVFMDD-JKFCTSDTSA-N	611.691	6.003	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F	230034695	BLAGDICEMAUITJ-NIJXNBFTSA-N	578.637	5.554	30	50	KKEA	
CCCCCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	253506223	QZALWVBUDXNDDH-OMUPPKGASA-N	585.039	12.865	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2ccc(Br)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254845696	YQNZQGYHBNTVJA-ZZELICMQSA-N	865.771	5.833	30	50	KKEA	biogenic
C[C@H]1CC(=O)C=C2CC[C@H]3[C@H]4CC/C(=N\N=C5/CC[C@@H]6[C@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@@H]7CC[C@]56C)[C@@]4(C)CC[C@H]3[C@@]21C	261490470	SUDAZYBPONYEQT-XOCKKJIWSA-N	596.900	9.339	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N[C@H]2CN(C(=O)[C@]3(CC=C)CCCN(C(=O)OC(C)(C)C)CC3)C[C@H]2OC)c1	1875294494	UDMYTCDEJRKTFW-WWEBLFKJSA-N	748.865	6.026	30	50	KKEA	
O=C(C[C@@H]1S/C(=N/c2ccccc2-c2ccccc2)N(CCS(=O)(=O)c2ccc(F)cc2)C1=O)Nc1cccc(C(F)(F)F)c1	2325874292	HDWRZFSDYAOOKI-CZKQFJAESA-N	655.695	6.946	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1	2776580	VLXLDFDHOQYYOH-WJOKGBTCSA-N	539.628	5.864	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2F)cc1C	5919788	BHPGRFBIUKQASP-QFIPXVFZSA-N	536.581	5.423	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1	6458591	KAZBTSVKDNAJST-QHCPKHFHSA-N	533.631	5.669	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2)cc1OC	20367645	QXNMNRVRAAINPM-WVXBCFDCSA-N	508.618	6.013	30	50	KKEA	
CCN1C(=O)C[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1	33354613	BGDBXUBUMLJZRC-GYRQNLHBSA-N	522.788	6.142	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557295	VJUKUZJRVPGNJL-XGCWNURASA-N	540.443	6.570	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	100561790	VASDZXMKSPFRGD-NYFMKLKXSA-N	586.128	7.488	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC	102188999	REFMRKQKVQGECX-GDLZYMKVSA-O	580.808	7.816	30	50	KKEA	
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1cc2c(cc1I)OCO2	107305340	WUFJLDOSMCLZJR-AUEPDCJTSA-N	546.277	5.639	30	50	KKEA	
Cc1c(/C=C2\C[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@]34C)C(C)(C)C2=O)cnn1C	137170917	ZZKYIWDKKVRQON-NMZLIZLSSA-N	546.840	8.181	30	50	KKEA	
CCCCCCCCCCCCC(C)(COC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2)COC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2	169731123	ATWXVVNLVXXTQN-UHFFFAOYSA-N	967.076	8.260	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	254874276	IOMFTBLAJCYZSH-WJIKYFAWSA-N	612.936	9.623	30	50	KKEA	
Cc1ccc([C@H]2C3=C(C[C@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651978	BFLIMQRXKTXFPU-JRPXNJEYSA-N	525.561	5.669	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2sc(C)c(-c3ccccc3)c2c1=O	2679203	LWLNIIPOHGGWRH-UHFFFAOYSA-N	550.027	7.022	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2)cc1	2771867	AWDJKFZLZRQYAR-QABMSTFYSA-N	509.602	5.679	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccsc2)cc1OC	2866957	NAILFDFOMGCLEV-KMRXNPHXSA-N	514.647	6.074	30	50	KKEA	
Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	100454422	ZQTZVMUNYIDMJV-UHFFFAOYSA-N	511.175	6.735	30	50	KKEA	
CCC1(CC)C(=O)/C=C\C(=O)C2(CCCCC2)C(=O)/C=C\C(=O)C(CC)(CC)C(=O)/C=C\C(=O)C2(CCCCC2)C(=O)/C=C\C1=O	100661510	MBXYPKFNRMBSHL-OJYNNELHSA-N	632.794	6.291	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	100691263	MJSZSJQPURWNNM-RXFWQSSRSA-N	556.522	6.116	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1OC)C(Cl)(Cl)Cl	100703523	SURLOVSPHSRNOZ-XMMPIXPASA-N	612.064	8.184	30	50	KKEA	
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])/C(=N/c3ccc(Cl)cc3)S2)cc1	150384895	GIVPMLOINZVDMO-ZYNWCNCSSA-N	650.079	7.128	30	50	KKEA	
C=CCc1ccccc1OCCOc1c(I)cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1OC	150405773	DCEGKKHWZPVJAI-BWAHOGKJSA-N	629.541	6.892	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463170	IDKBOMZMDYJKGY-VXJPNWOUSA-N	662.233	7.858	30	50	KKEA	
COc1ccc(C=C2c3cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c3-c3c2cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3[N+](=O)[O-])cc1	150463777	RCELHRBWGFDYIC-UHFFFAOYSA-N	998.570	9.428	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150486369	WGGTVAGDGFMINY-VDGASQMCSA-N	726.704	8.665	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)CC(=O)Nc1ccccc1OCCCCCCCCCCCCCCCCCC	150544476	JDCSEWUUVHYWLQ-UHFFFAOYSA-N	791.259	15.935	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	261525075	WSLBJQQQZZTFBA-MISVVKJKSA-N	953.094	8.896	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2ccccn2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848442926	OWXMICHNAKSGDV-ZYVKKDMKSA-N	681.138	5.046	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	1857526099	KQKIBPHENIYGEF-BERZIAHUSA-N	741.990	5.238	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2cccc(O)c2)cc1	1461087	RTYGDAVITRRDKH-IIMAJNMQSA-N	540.616	5.418	30	50	KKEA	
CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1	2026097	SHTHKAMHJXRPQD-CAQRMWTPSA-N	518.613	7.994	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1OC	2543784	NXZCMOVPNVIIKJ-MUFRIFMGSA-N	520.010	6.050	30	50	KKEA	
O=[N+]([O-])c1ccc(C#Cc2ccc(-c3nc4ccccc4nc3-c3ccc(C#Cc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	2839589	XCBUDDWYTOMKOD-UHFFFAOYSA-N	572.580	7.580	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)NC	8860526	FNFHZBKBDFRYHS-RUZDIDTESA-O	539.715	6.049	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	49682739	CITHEXJVPOWHKC-UMSFTDKQSA-O	678.953	9.683	30	50	KKEA	world
C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1)c1c(F)c(F)c(F)c(F)c1F	100399994	WYYXOTKUPHTKFV-OHSLDDHESA-N	533.298	7.105	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1F	100674952	NCHIRTZQVFQWBK-LJAQVGFWSA-N	571.605	5.287	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl	102999954	WLKBILRAZKDMOT-LJQANCHMSA-N	583.375	8.379	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150344844	ZZQWQNAZXFNSEP-JMDWBTAUSA-N	890.319	10.111	30	50	KKEA	endogenous,in-man
OC(C#CC#CC(O)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	150563270	XFIJWYCDPCUDRJ-UHFFFAOYSA-N	718.896	11.533	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	195919518	GSHCNPAEDNETGJ-NLXFTEFBSA-N	815.191	13.400	30	50	KKEA	
COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cn(C)c4ccccc34)C5=O)cc2c1	253623827	OOFQMQUPOCAYQB-QMPKWXHSSA-N	518.525	5.498	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@H](C)CO5)[C@H](C)[C@@H]4[C@@]23C)cc1	257347453	IDRXMKKUUVPKNE-ZAAPVBKTSA-N	755.008	7.387	30	50	KKEA	
COc1ccc(CC/N=C(\C)c2c(O)c(C)c(O)c3c2OC2=Cc4c(c(C)nn4-c4ccccc4)C(=O)[C@@]23C)cc1	824662000	XMEHMIFBZRMRAO-RPERFGLASA-N	549.627	5.848	30	50	KKEA	biogenic
COc1cc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)c([N+](=O)[O-])cc1OC	1049202	ABVRWVZQCYOPNN-GOSISDBHSA-N	500.338	6.135	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460996	GPYWOILXFVYHOE-WKRVVKTRSA-N	554.643	5.727	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2927163	YZGUKALYVHZALZ-WINIVTDRSA-N	510.461	7.231	30	50	KKEA	
O=C(/C=C\c1c2ccccc2cc2ccccc12)c1ccc(C(=O)/C=C\c2c3ccccc3cc3ccccc23)cc1	4583855	VZFIUAFFXORRFQ-SXAUZNKPSA-N	538.646	10.092	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97977049	NUOVGQMIHMFYQI-KRWDZBQOSA-N	531.775	6.689	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	100215038	IIOZDKKEHXOSQN-XMMPIXPASA-N	561.388	5.678	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	100550475	NASSTBAOOSEGAY-HVIPQOSHSA-N	537.656	6.207	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2cccc(NS(C)(=O)=O)c2)c2ccccc2c1O	150398349	KRNSRORQCPUZIW-XVIFHXHVSA-N	822.107	11.529	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	169816770	XLYLTFMLNFTJHU-UHFFFAOYSA-N	603.523	9.418	30	50	KKEA	
CCCCCCCCOC(=O)/C=C/c1c(C)nc(O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1=O	227136527	GPSDMFFPRIIGBF-FZLXKMEWSA-N	752.817	6.380	30	50	KKEA	
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)c5oncc5C[C@]34C)[C@@H]2C1	239433748	YKCYCQSFKWWXPA-USXBAFPISA-N	507.715	6.842	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@@]43C)[C@@H]1CC[C@H]2O	253533483	LOMKDBOLEIVYSN-WUBGPXMBSA-N	503.687	5.523	30	50	KKEA	biogenic
C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1c3ccccc3cc3ccccc13)C[C@@H]2C=C	253589368	FMZHUVRPDSGQIP-AYOWJNMSSA-N	525.716	8.396	30	50	KKEA	
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCc3ccccn3)CC(=O)O4)C2=O)cc1	263585023	DHRJAOLKAAPTKJ-GJVLPJBHSA-N	533.536	5.504	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1	888089803	IRCFUGXMRXYCDE-NUZRMCEGSA-N	683.062	5.272	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1	718123	SXGANHMVGCHPAB-AYWVHJORSA-N	506.602	6.092	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O	720181	WZKAILLZMJJXPJ-XMMPIXPASA-N	538.394	5.653	30	50	KKEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	8440649	PRDNVQXFLDZIEX-MHZLTWQESA-N	535.568	5.037	30	50	KKEA	
COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N/Nc1c(F)c(F)cc(F)c1F)c1ccc(Cl)cc1	15722569	MMKPBHYDMMSDLH-DHGZJRMGSA-N	508.855	6.032	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	59603631	UQZUMERWRSXLEO-OAHLLOKOSA-N	597.366	6.372	30	50	KKEA	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	147882751	GEZHEQNLKAOMCA-YKALZJHMSA-N	628.762	7.239	30	50	KKEA	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150476828	RFWJPSNBOKFQGD-DFXXOVSGSA-N	664.205	7.306	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@@H]4C/C(=N/N=C5/CC[C@@]6(C)[C@H](CC[C@@H]7[C@H]8CC[C@H](O)[C@@]8(C)CC[C@H]76)C5)CC[C@]34C)[C@@H]1CC[C@@H]2O	253502528	IFKAXOWEFYVMHY-HLIAWAMBSA-N	576.910	8.591	30	50	KKEA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CC[C@H](OC(C)=O)C(C)C)CC[C@H]32)C1	257349879	SASAMZMYJXSBKL-CJLDXYIUSA-N	500.720	6.680	30	50	KKEA	
C=C(C)COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nn3C(C)C)cc1	824567058	IQFPKLGWUCJRJX-RPKDZRGRSA-N	620.102	6.230	30	50	KKEA	biogenic
Cc1cc(Oc2ccc(CN=C(Nc3sc(-c4ccc(F)cc4)nc3-c3ccccc3)c3ccccc3)cc2)ccc1Cl	2050025021	OCFQBUXUKRFDBW-UHFFFAOYSA-N	604.150	10.429	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2774636	XNIBXTNAWSWDIG-PWUYWRBVSA-N	542.473	6.597	30	50	KKEA	
Cc1ccc(N[C@@]2(NS(=O)(=O)c3ccc(C)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1	3123245	YZANZYXHMAVSSD-LJQANCHMSA-N	577.144	6.010	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	4067814	WFHOTQAGTMXRSX-VOIUYBSRSA-N	542.426	5.097	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	8214373	KILNVBDSWZSGLL-KXQOOQHDSA-O	735.061	11.244	30	50	KKEA	endogenous,world
Clc1c(Cl)c(Cl)c(NCC/N=C/c2ccc(/C=N/CCNc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)c(Cl)c1Cl	33354723	SVAAVHFTZSBKFT-DCACQNQGSA-N	714.950	11.283	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	43379758	KWVJHCQQUFDPLU-KNEFWTSXSA-N	663.105	12.223	30	50	KKEA	in-vitro
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C[N+](=O)[O-])[C@H](/C(C)=N\Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@]4(C)CC[C@@H]32)C1	118913396	UCEHKNHPQSKYBD-JZELCSSESA-N	597.669	6.304	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1	150384215	CDXRSUQFAPYXKQ-FPNNDXFKSA-N	652.641	6.380	30	50	KKEA	
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])/C(=N/c3ccc(Cl)cc3)S2)cc1	150384896	GIVPMLOINZVDMO-JLINENICSA-N	650.079	7.128	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	150442650	JPZJVEQSSBQFFX-CHJDUVSTSA-N	636.970	7.354	30	50	KKEA	
O=C(OC[C@H]1O[C@H](O/C(=N/c2ccc(C(F)(F)F)cc2)SCc2ccc(C(F)(F)F)cc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	150670861	HTRJVXKRCWWVSR-AZPGWKOMSA-N	957.898	10.920	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	164493960	JSNRLDUOKDFFEU-JKUUOIIVSA-N	729.033	12.670	30	50	KKEA	
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242722828	XWMIXYNBVNTPFV-BFYUJEOXSA-N	814.126	8.526	30	50	KKEA	in-vitro
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)O[C@@H]3CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)c2c1	253504805	DWMYNKHBZJVIJZ-LNMWKXKESA-N	604.744	5.757	30	50	KKEA	
COc1cc([C@H](CC(=O)NCCn2cnc3ccccc32)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596391	QIPMLEZVEBVWIM-LCYYYONKSA-N	676.122	5.146	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443417	QCXJKXTWDNMDRQ-BNRGDHFRSA-N	710.176	5.012	30	50	KKEA	
N#C[C@@H](C(=O)c1nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nc(N)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1	5345108	OASFEBMCGMZGPW-AREMUKBSSA-N	716.632	6.450	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccccc1	100670246	NBVUHIKOEUQLGQ-NDEPHWFRSA-N	574.475	6.038	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC	150342575	CNUJLMSKURPSHE-UHFFFAOYSA-N	839.453	21.048	30	50	KKEA	
COc1cc(-c2ccc(/N=C/c3c(C)c(Cl)c(C)c([N+](=O)[O-])c3O)c(OC)c2)ccc1/N=C/c1c(C)c(Cl)c(C)c([N+](=O)[O-])c1O	150352617	RUGHVPZTCRMHLQ-UUCTZZFFSA-N	667.502	8.640	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	150663297	WCWSJFFITDLELK-QTLGCAHFSA-N	628.644	6.433	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1C(F)(F)F	229971514	CBAIXGULIRHKSO-KSNOWIBYSA-N	557.565	5.428	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@H](CCC(C)C)[C@@H]3CCOC(C)(C)C3)C(=O)[C@@]12C	253404723	HYCNKKGGDFCLBZ-OHQPJBBTSA-N	567.723	5.806	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	254850979	HIGQXZHPJLAGRO-MHSNUPDNSA-N	840.967	5.305	30	50	KKEA	biogenic
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]2CC[C@@]13C	257348688	HZLYNDPBZTUNLK-BGWJFWAOSA-N	520.798	8.711	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]3C[C@@H]4O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@H]4[C@@]23C)cc1	257358059	RKOMQWFKYAVNDX-WMYQBUCDSA-N	598.850	6.047	30	50	KKEA	
CCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	1772491565	BVMVRPVYRJQROP-QECMHHRGSA-N	556.872	9.095	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1	648615	FIPWEHRDNPUBNI-DEOSSOPVSA-N	503.517	6.045	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccsc1	1123320	DBSVHYMFSKJTGX-MMTVBGGISA-N	530.646	5.774	30	50	KKEA	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCc1ccc(Cl)cc1	2942480	AXFYLTRJKZSTRQ-UHFFFAOYSA-N	530.745	5.995	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OCc3ccccc3)c2)cc1	6156983	SSSAJGIRACWMAL-INJOXJOKSA-N	502.614	7.254	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1	27533036	JCHDBYSMBHPKEN-HSZRJFAPSA-N	509.448	5.153	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	33355501	ALMHBFVIOBNKKR-QFIPXVFZSA-N	600.005	5.460	30	50	KKEA	
NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1	98209595	JKMWZKPAXZBYEH-JWHWKPFMSA-N	583.739	6.741	30	50	KKEA	in-vitro
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2cccc(Br)c2)nc1C	100681040	UHKWSULGAOLKKC-QHCPKHFHSA-N	611.514	6.519	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1C	101130076	WPFZACQUOSRWRP-JJKYIXSRSA-N	617.837	8.209	30	50	KKEA	
COc1ccc([C@H]2C/C(=N/CCc3ccc(OC)c(OC)c3)[C@](C)(O)CN2CCc2ccc(OC)c(OC)c2)cc1	111092222	ISFHCXVPJVRMQY-BWZFVGCASA-N	562.707	5.154	30	50	KKEA	
CCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc3c(c2)C(=O)C(Sc2nnnn2-c2ccccc2)(Sc2nnnn2-c2ccccc2)C3)C1=O	150391181	FTJOQSTXIQZGLI-JGCGQSQUSA-N	806.075	9.409	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1F	230021468	CBVKJEBZJXDTHC-HNPKZYAISA-N	652.641	6.380	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	253501994	UBZJGEIINGIMGY-JKHLRNHISA-N	543.789	5.911	30	50	KKEA	
COc1ccc(-c2c[n+](CC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@H]6CC[C@@H]([C@H](C)CCCC(C)C)[C@]6(C)CC[C@H]54)C3)c3n2CCCCC3)cc1	253612712	BZFLFZOHYQSRPY-KEMBBWLZSA-N	670.015	10.131	30	50	KKEA	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@H]6CC[C@]6(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@]21C	257350552	YJQMQSBLTADNMY-AORAKMKDSA-N	835.377	15.084	30	50	KKEA	
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@H](c2ccc(C)cc2)N(C)C)cc1	1775975414	IHCDQSYIIVPRKV-SSEXGKCCSA-N	530.741	8.065	30	50	KKEA	
C[C@@H]1CN(c2ccc(CNC(=NCc3ccc(Br)cc3)N[C@H]3C[C@]3(C)c3ccc(F)c(F)c3)cc2)S(=O)(=O)C1	2325831581	KGNSEWKSSXEPGW-ZAJAOAFZSA-N	617.560	5.479	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(N(C)C)cc2)cc1	2030051	XKEMUEYVDIOLCB-IJAHGLKVSA-N	516.685	8.152	30	50	KKEA	
O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1	2782217	VPQBUVLWDOSCDV-UHFFFAOYSA-N	549.410	5.221	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	4067426	IZMCAKRLTWYODX-XMMPIXPASA-N	540.454	5.901	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	4067944	AABDQTZCKRRKBI-PIKZIKFNSA-N	524.057	6.308	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccccc2C)cc1OC	9598265	DOEGIDHWYOMUEL-IPBJYNAHSA-N	522.645	6.321	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	85427321	ATHVAWFAEPLPPQ-VRDBWYNSSA-O	789.153	12.580	30	50	KKEA	endogenous,in-man
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	96287848	GLHPGZLPYRNVAR-DFHRPNOPSA-N	510.546	5.405	30	50	KKEA	
CCCCCCCCCC(=O)Oc1c(Cc2ccccc2)cc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	100657974	UFOOHHNJORACPU-UHFFFAOYSA-N	615.952	8.900	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	100836801	NDBAJOUAXISRFK-QPLCGJKRSA-N	579.744	5.781	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150395142	SNPUTNQLXGUHQM-UGDMGKLASA-N	648.550	6.589	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150428557	NPVIZSMGCMNVCS-SSEXGKCCSA-N	706.871	8.606	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1	150435784	JMKZGBZYOJWNMA-SZYGQJGOSA-N	728.248	7.859	30	50	KKEA	
CSC(=N\N=C\c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1	169620411	UKERFJCBDDAYLK-SGQMQQIVSA-N	532.698	7.809	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C	253499955	RYYYEQDZTJMHCQ-HBGWRFJVSA-N	500.808	9.884	30	50	KKEA	biogenic
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253503315	KNVVNPTUMKQDSI-LFAFXXCSSA-N	587.761	5.909	30	50	KKEA	
COc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@@H](c4ccc(OC)c(OC)c4)N(C)C)o3)o2)cc1	2050025091	SEQNPYKKFRMSQI-QHCPKHFHSA-N	518.570	5.126	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(Cl)c2)cc1	631129	XSWXZQIPVGUTQQ-IBGZPJMESA-N	512.971	5.073	30	50	KKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	1213275	UTCUJNYURCINBS-YWEHKCAJSA-N	501.623	5.592	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OCC	8444061	OAMRIZUYZGDHNX-PBUKZNKTSA-N	538.688	7.575	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	18129000	CZJPLLGGDUWVIZ-NFQMXDRXSA-N	517.551	6.409	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl	59734947	RBGCPWRMSHTDDU-HSZRJFAPSA-N	595.194	6.797	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F	59901616	UFJCIRSXDKHYSF-QHCPKHFHSA-N	526.342	5.105	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	98050394	GHQKALYPFGWGPK-BVZFJXPGSA-N	536.669	7.057	30	50	KKEA	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1	150445078	YYWQOSSROGXSSI-ORMNNRERSA-N	639.129	7.487	30	50	KKEA	
CC(=O)N[C@H](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(Cl)(Cl)Cl	150628743	OEVLNYFTRAVIFO-RXMQYKEDSA-N	720.553	7.818	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C/C=C2/CC[C@@H]([C@@H](OCc3ccc(OC)cc3)C(=O)[C@H]1C)C2(C)C	164594259	KCVFDVJMDYGMBE-BKRKMICPSA-N	789.022	10.129	30	50	KKEA	
CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C	169982915	CHIWZTMMQIHUNY-UHFFFAOYSA-N	589.028	12.285	30	50	KKEA	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C1=O)cn2C	263585385	IASANKRFJNVKSM-ALORDFFLSA-N	505.526	5.672	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596118	MLENNGHSIKYQRU-IXURGBRSSA-N	683.198	5.361	30	50	KKEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(Br)c1	1148967	GLYFMFTXGWLWKG-NYHFZMIOSA-N	502.430	5.444	30	50	KKEA	
COc1cc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1429727	SROZFCAYWDOCNE-LJQANCHMSA-N	520.651	5.832	30	50	KKEA	
O=C(Nc1ccccc1C#Cc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1	2898194	GEVPEOBGAVIHTG-UHFFFAOYSA-N	596.730	8.628	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)Nc1ccc2c(c1)oc1ccccc12	3663632	IMJWQKROPCMNKA-XAZZYMPDSA-N	546.048	8.470	30	50	KKEA	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5357290	RWJVTNXHKHVYCF-RUZDIDTESA-N	574.655	5.849	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(SCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8398553	MUCCUFPFBDHFIE-UHFFFAOYSA-N	534.855	8.357	30	50	KKEA	
NC1=C(C(=O)Nc2nccs2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1cccc(C(F)(F)F)c1	12376119	FJYOUVUWUCIBDC-HXUWFJFHSA-N	510.541	5.582	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1	20130902	IXRHDEMGWQUJKR-MUUNZHRXSA-N	514.622	5.716	30	50	KKEA	
C=CCn1c(SCc2csc(-c3cccc(C(F)(F)F)c3)n2)nnc1-c1ccc2c(c1)OCO2	20161327	GHUFFHPOYKZKRK-UHFFFAOYSA-N	502.543	6.294	30	50	KKEA	
CCOC(=O)[C@@H](S)Cc1ccc(OC[C@@]2(C)CCc3c(C)c(OCc4ccccc4)c(C)c(C)c3O2)cc1	44126511	QZUSUWOXZPFSTN-GMCHKSTQSA-N	534.718	6.758	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC	59190309	HKUFIYBZNQSHQS-UHFFFAOYSA-N	522.003	13.099	30	50	KKEA	
C=CCn1c(SCc2nc3ccccc3c(=O)n2-c2ccccc2OC)nnc1C12CC3CC(CC(C3)C1)C2	59620664	ITCBZIQJZMRGII-UHFFFAOYSA-N	539.705	5.932	30	50	KKEA	
Cc1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	59706052	QECVUPNLZJMNQY-UHFFFAOYSA-N	518.258	5.668	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	97950944	YZAQMCWQVNPVSX-QHCPKHFHSA-N	506.946	7.571	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1	97969049	CMTSRNOJPBJOCC-MUUNZHRXSA-N	543.620	5.402	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2)n(C)c2ccccc12	102313148	FCBHKYNEDVJPSB-KKYHWDRJSA-N	537.814	8.062	30	50	KKEA	
c1ccc(CSC(=N\c2ccccc2)/N=C2/SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)cc1	136372064	XMCWKKLWDIXPPT-KQBFXZKSSA-N	581.770	9.677	30	50	KKEA	
CCCCCCCCCCN1C(=O)C(=C/C=C/[C@@H]2C(=O)N(CCCCCCCCCC)C(=S)N(CCCCCCCCCC)[C@H]2O)C(=O)N(CCCCCCCCCC)C1=S	150339590	XDRMUCPEPWWVLX-HRRPVBLQSA-N	887.439	13.351	30	50	KKEA	in-vitro
CC(C)c1ccc(OCC(=O)Nc2nc3c(ncn3[C@H]3C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)OC[C@@H](C)c4ccccc4[N+](=O)[O-])O3)c(=O)[nH]2)cc1	150353933	ZHHHLRWGITWEAU-KATKWZGXSA-N	850.867	7.074	30	50	KKEA	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1	150426555	GLFTVGYGNRKUDZ-CGKJMNDRSA-N	668.580	6.874	30	50	KKEA	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	253503478	PYMRPIRPJGSGSS-ZAFQQBOGSA-N	745.914	5.112	30	50	KKEA	biogenic
C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1	263585823	MYNZXBBWUWLTFL-FQEVSTJZSA-N	514.530	5.579	30	50	KKEA	biogenic
Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325899036	KMCJDLHVVYFRGV-CQMIANAGSA-N	679.004	5.265	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)c3ccccc3)cc1N2	9554159	KGYNGDXWAJYGKD-QXNWPYRLSA-N	515.569	6.805	30	50	KKEA	
C(=N/Nc1nncn1/N=C/c1ccc(OCc2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1	16480347	YOPXWZVELYTFLN-VMHAQCQRSA-N	502.578	5.764	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1Br)C(Cl)(Cl)Cl	97950899	OQVQCQWWLAUHIR-QFIPXVFZSA-N	542.817	8.765	30	50	KKEA	
CCCCCCCCNC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	100045913	GVNXTSFNUSLHNK-ZYHUDNBSSA-N	607.301	7.336	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	100679966	VNFHOLGWEJBYNR-NDEPHWFRSA-N	612.704	7.382	30	50	KKEA	
C[C@H]1CC(=O)C=C2CC[C@H]3[C@H](CC[C@]4(C)/C(=N/N=C5\CC[C@H]6[C@@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@H]7CC[C@]56C)CC[C@H]34)[C@]21C	118915876	SUDAZYBPONYEQT-ZYYZWPCZSA-N	596.900	9.339	30	50	KKEA	
Oc1c(I)cc(I)cc1/C=N/c1ccc2nc(-c3cccc4ccccc34)oc2c1	150391466	JPUFAZGJNYAQMB-UVHMKAGCSA-N	616.196	7.313	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150455055	YFJTYLYNZIFHPX-AHPONGEQSA-N	636.682	6.290	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(COc2ccccc2[N+](=O)[O-])c1	150625509	YIVKNYGSDRLGHB-JHIPEVQNSA-N	640.689	5.896	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1I	157433908	XCTRDSDCLNGCQB-GJFKPFFXSA-N	734.422	6.154	30	50	KKEA	
COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c5ccccc35)CC(=O)O4)C2=O)c1OC	217958541	PSBSCHTYCKYYDK-XPUNOZPZSA-N	508.526	5.923	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2cccs2)cc1OC	1097625	SKXIFIORZWGYRB-LDLUVENISA-N	532.618	5.531	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1C	5355587	LLJHUJOOSNOTDU-QFIPXVFZSA-N	520.607	5.427	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1OC	20101816	ZXISZMMEERQURO-MUUNZHRXSA-N	538.685	5.357	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	100555428	UXDYYOUDMJICQL-VGHVDPOBSA-N	584.507	6.178	30	50	KKEA	
CC(=O)Nc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(NC(C)=O)c1	100813508	WEAVZOLHHRHJST-UHFFFAOYSA-N	522.286	5.424	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	100823084	QXZIJCPPUDOSTC-INIZCTEOSA-N	564.748	6.141	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C\c3cc(I)cc(I)c3O)cc2s1)Nc1ccc2c(c1)oc1ccccc12	150355663	ZNHHWCDCANTWJE-AAPHRLRXSA-N	761.404	8.592	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OCCc1ccc2c(c1)CCO2	217878629	BJUMSAAGBHKMOB-QFIPXVFZSA-N	512.558	5.562	30	50	KKEA	biogenic
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cccc(Br)c2)CC(=O)O3)C1=O	218100444	XWVDGILSBKLKQW-JHHOAVTDSA-N	537.362	5.532	30	50	KKEA	biogenic
C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@H]21	253387671	SEOJRLKLAQEBSW-WYYALNJPSA-N	631.898	7.386	30	50	KKEA	biogenic
COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]4(C)C1)N(C)CC3)OCO2	253531163	MCUPXNVFHLLYNR-ZPRLKFAGSA-N	531.693	5.219	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	253533630	SJDMTGSQPOFVLR-FIJIKMNMSA-N	597.025	12.641	30	50	KKEA	
C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21	914431341	FJAOGFGHTPYADT-SFHVURJKSA-N	571.475	7.460	30	50	KKEA	in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	2757870	AQIAITQBRRILQJ-DCFHFQCYSA-N	586.548	6.124	30	50	KKEA	
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)Br	100045288	IAAGCYUINJEWTK-SFOWXEAESA-N	548.965	6.984	30	50	KKEA	in-vitro
COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1	100554446	OSYLXJNWFDIIDE-SLGOVJDISA-N	539.628	5.688	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2cccc(F)c2)nc1C	100681045	BZMOVZCYIHMLOW-HSZRJFAPSA-N	550.608	5.895	30	50	KKEA	
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(I)c(OCc4ccccc4)c(I)c3)S2)c1	150344105	XEPUGEAAEBXGQX-XKZIYDEJSA-N	666.322	6.983	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2c(Cl)cccc2Cl)cc1)c1ccc(C(=O)Oc2ccc(/C=N/c3c(Cl)cccc3Cl)cc2)c([N+](=O)[O-])c1	150348430	IWJZTLYPWVUWSP-DIRRLXDOSA-N	707.353	10.148	30	50	KKEA	
C=C([C@@H]1C[C@@H](C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C	169832373	CKVJWQIDKSKNOE-LVDFAEMOSA-N	545.425	6.433	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1ccc2c(c1)[C@@H](C)CC(C)(C)N2Cc1ccccc1	226073954	QZKNNPILDJKWMA-OZIKFCGLSA-N	592.787	9.053	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	252679577	OMHBBCVPUBKOQK-QZYBGRGMSA-N	603.760	5.024	30	50	KKEA	biogenic
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	253387620	HMKFAVZUWUBUOL-YPRRYRPJSA-N	877.000	6.630	30	50	KKEA	
COc1cc(OC)c([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nn3C(C)C)cc1OC	824567481	UWQLVRCDLIYZLB-KPCKUBKCSA-N	640.089	5.301	30	50	KKEA	biogenic
COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5oc(-c6ccco6)nc5C#N)CC4)ncnc32)cc1	2050025126	VCOCIBXYUDWUTB-UHFFFAOYSA-N	543.587	5.542	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	689152	VUINUBTWTQASKR-BCHFMIIMSA-N	532.413	5.984	30	50	KKEA	
COc1cc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC	1430152	AUNCADNCHSEBGT-GOSISDBHSA-N	506.624	5.442	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@@H]2c2ccc(OC)c(O)c2)cc1	1461032	ITQPCVJUGURINT-JCOAXYOVSA-N	570.642	5.427	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925842	USWBDKKZZPZARV-FKAPRUDGSA-N	542.075	7.232	30	50	KKEA	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355607	FRGGTRBJECFARK-VWLOTQADSA-N	578.687	6.297	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCCCC)cc1	8444119	OFOHPAPSTLYCEX-URNDWHGUSA-N	536.716	8.346	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(O)cc1	20081313	ZPYXQXVUVNTNMW-MUUNZHRXSA-N	514.622	5.200	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@H](C)O[C@H](C)C3)=NC2=O)cc1C	27018939	FNFZIHGSLWFHIY-WQUKECCVSA-N	514.651	5.492	30	50	KKEA	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@@H]1c1ccc(F)cc1	150404458	GTTUEWUXBJEJFL-HHHXNRCGSA-N	650.782	8.338	30	50	KKEA	
CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)cc1OCC	150484893	JSDQHWDQKBHQLC-AHPONGEQSA-N	687.840	7.504	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(N=Cc2cc(Cl)cc(Cl)c2O)nc2ccccc21	252679552	OBXWBUNTESSLRU-UHFFFAOYSA-N	530.584	10.281	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	253501997	UBZJGEIINGIMGY-MLUNQSCTSA-N	543.789	5.911	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C	257173016	AFMDVWTXOYCNIM-QFOUHUCYSA-N	529.725	6.367	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C(C)=C(/C)Cl)CC[C@]4(C)[C@@H]3CC[C@]12C	409414315	STLCUNPCLGNSSN-BVGITRJHSA-N	503.211	9.761	30	50	KKEA	biogenic
Cc1cc([C@@H](C#N)c2ccccc2Cl)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O	613818636	IZOATLSSZMYSHH-INIZCTEOSA-N	663.080	7.124	30	50	KKEA	
C=C(C)COc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888090456	AKEGPYUCWDWZTN-FWOMMXCISA-N	571.022	5.394	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443067	UGKVOMBOEBIPLF-RTMCNYLKSA-N	735.186	5.838	30	50	KKEA	
COc1cc2c3c(c1)/C(=N\Nc1nc(-c4ccc(Br)cc4)cs1)C(=O)N3C(C)(C)C=C2C	1857526167	UIJURISBWWUPBU-NHFJDJAPSA-N	509.429	5.940	30	50	KKEA	
Cc1cccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3Cl)ccc3ccccc23)c1	2543823	ONWZNSQGPBDEDQ-WKULSOCRSA-N	508.430	6.995	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(O)c(OCC)c2)c(C)c1	5919069	CTMHWFFDWNKRTQ-QHCPKHFHSA-N	566.632	5.223	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccccc2C)n(C)c2ccc(S(=O)(=O)O)cc12	102313179	QWTSHISZWWXTEW-NMSHJFGGSA-N	631.905	7.617	30	50	KKEA	
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1c(Br)cc(Br)cc1Br	150341116	GZIQRJMRHINDDY-XYGWBWBKSA-N	677.014	7.051	30	50	KKEA	
C#CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC#C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Sc2ccc(NC(=O)CCCC(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21	150353997	FNXIFSIAHMSBPS-UHFFFAOYSA-O	979.276	10.751	30	50	KKEA	
COC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)cc3s2)cc1	150361377	IDTSQVXTHFBCNZ-KPGMTVGESA-N	671.807	8.233	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Br)c1)c1ccco1	150432979	IAJQWDXUZBIWKP-HXUWFJFHSA-N	616.427	5.023	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150461437	NWBXBFHSXWCVNY-WYNCGZBVSA-N	631.751	7.098	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150463440	GWEAJFAZYLBVED-RVKWYQKSSA-N	663.821	8.112	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169795114	IPJCUQCVNBWXHR-UHFFFAOYSA-N	606.376	10.604	30	50	KKEA	
CCCCCCCCCC[C@H](CCCCCCCC)CN1C(=O)C2=C(c3cccs3)N(C[C@H](CCCCCCCC)CCCCCCCCCC)C(=O)C2=C1c1cccs1	203797036	LTFXMPXYDRPSSF-QWKHHPMFSA-N	861.444	17.412	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)c3ccc(C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253504207	BALGDULYYHOAJB-VNKSMXMLSA-N	638.955	9.290	30	50	KKEA	biogenic
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5F)CC[C@]4(C)[C@H]3CC[C@]12C	1857525090	PGLSEWFLYPCBSX-SUPYBJMGSA-N	524.761	10.039	30	50	KKEA	
CCCCCC[C@@H](C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3OC(C)=O)OC=C2C1=O	2332926202	ICNBSDULKWXIKX-PRIMTYMQSA-N	520.622	6.108	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	651802	OMZADOWJJZXNFY-AYWVHJORSA-N	509.602	5.809	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2OC)cc1	4064402	ZWDJBEVMVWMRJZ-XGCWNURASA-N	505.412	6.446	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	8437505	WTJKGGKOPKCXLL-VYOBOKEXSA-O	761.099	11.800	30	50	KKEA	endogenous,in-man
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1	18172524	KVHQWLXYAHWXRY-BNHRFMORSA-N	513.081	8.129	30	50	KKEA	
CCCCN(CCCC)C[C@H](/C(C)=N/Nc1ccccc1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	25585178	KKXZCQBJKCMAFH-ZTJNOXSCSA-N	539.720	7.637	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1	27532931	XRJGFYOXKFFWIR-DEOSSOPVSA-N	503.624	5.556	30	50	KKEA	
CCOC(=O)/C=C1\C[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C(C)(C)C1=O	137171922	SUNGIAGTTRIRSA-CLSVSWDXSA-N	524.786	7.545	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150480963	DEPFJGMSBRVXGD-MIOXIQPJSA-N	659.786	6.806	30	50	KKEA	
C=C([C@H](COCc1ccc(OC)cc1)C[C@@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831758	GHDPUHRMSWCUMN-ORXDMNTOSA-N	669.608	8.094	30	50	KKEA	
C=C([C@H](CO)C[C@H](O)C[C@H](C)CC/C=C(\C)COCc1ccc(OC)cc1)[Sn](C)(C)C	169832345	MKDXMRIYNUWHSM-BKSIIFIWSA-N	539.345	5.758	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@@H](c3ccc(C)cc3)c3ccco3)C(=O)[C@@]12C	253412824	SDLYPVSSERQCAJ-RUEZCYJKSA-N	541.600	5.282	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12	253502581	LXCNPSDULNZQOW-FXBLAZQKSA-N	572.874	9.262	30	50	KKEA	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253505290	JQKSESDBFXGNIL-AMPWJGPESA-N	598.865	8.072	30	50	KKEA	biogenic
Cc1ccc(C(=Nc2sc(-c3ccccc3)nc2-c2ccccc2)NC[C@@H](c2ccc(C)cc2)N(C)C)cc1	1775975406	IHCDQSYIIVPRKV-PMERELPUSA-N	530.741	8.065	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	689605	XWKRKEYIDNSNQU-ACSYHNTCSA-N	542.607	5.852	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)nnc1-c1cccc([N+](=O)[O-])c1	1906405	WGIQTACRCYWNBI-UHFFFAOYSA-N	571.482	5.580	30	50	KKEA	
COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)F)c4)c3n2)cc1	2108725	RLNQEXLPVWDSLT-UHFFFAOYSA-N	590.427	6.477	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC	4112883	XVILIZUBPRVBOF-YNCULORESA-N	533.665	6.196	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C)cc2)cc1C	5355470	UKDHYFXGXGGTPC-QHCPKHFHSA-N	534.634	5.817	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	19880850	UOHFJEFUHCRUBD-UZTOHYMASA-N	522.041	6.205	30	50	KKEA	
C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(Cc2cccc(Cl)c2)C1	32507769	ALEYUWBUASJBSD-XCZPVHLTSA-N	522.064	5.136	30	50	KKEA	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]3c2ccc(C)o2)ccc1OC(C)C	35824135	IWBKTFLUPHSHET-MWXNICTNSA-N	535.637	5.468	30	50	KKEA	
CCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCC	59595949	FACIWBZCZQRQBU-UHFFFAOYSA-N	518.804	11.302	30	50	KKEA	
Cc1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)n1	68572892	UIYQIFRDZZCPFZ-UHFFFAOYSA-N	519.246	5.063	30	50	KKEA	
O=C1N/C(=N/N=C/c2cc(I)cc(I)c2O)S/C1=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl	150347387	FCRSOEFJFZMCJB-YGTGLGIZSA-N	689.056	5.410	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)[C@@H]3CCC[C@@H]3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)O)SC1=S	150369900	WZGXSNHXTGGEGJ-FXIWJAPBSA-N	826.122	9.529	30	50	KKEA	
C=CCc1ccc(Oc2cc([C@@H]3Oc4cc(CC=C)cc(Oc5ccc(CC=C)cc5)c4O[C@H]3COc3ccc(CC=C)cc3-c3cc(CC=C)ccc3O)cc(O)c2O)cc1	154453435	CEXVGDLGKOJDMY-XXWZEBKPSA-N	826.986	12.658	30	50	KKEA	biogenic
COc1ccc(/N=C2\S/C(=C\c3cc(Cl)c(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1	225385604	BFYQDPAWHMCGGO-SZWOAXKJSA-N	520.010	6.042	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c(OC)cc1Br	229948926	YCBDKRQXCXWNPC-COLOXBMXSA-N	572.452	5.143	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253498582	APYIVIUDKTVWSJ-VQMDRCBSSA-N	548.724	5.902	30	50	KKEA	
COc1cc([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595844	FGCBNZKJFHEUPN-YFWYGORUSA-N	691.133	5.050	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772491757	IOMFTBLAJCYZSH-HBSYWSIKSA-N	612.936	9.623	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	4068127	WPCIETQUBPSGIM-DLLPINGYSA-N	558.074	6.592	30	50	KKEA	biogenic,in-vitro
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(=O)C1CC1	4078946	KDYMHAUHMVHDIN-JPZYQRIQSA-N	524.617	6.389	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	8984853	KVVRYFBNEFHCHB-NGOKVRLYSA-N	522.041	6.292	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(Br)cc3)n2)cc1	33354843	PYDYSKSKXOXCLR-UHFFFAOYSA-N	545.458	7.042	30	50	KKEA	
N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21	33821834	HEUYJHKURFMFMC-CHQSNSNVSA-N	506.364	5.378	30	50	KKEA	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccc(Cl)cc2)cc1OC	53359619	RZVXFMYOFMTGIN-GZGVDWRWSA-N	579.096	7.880	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	59706380	AREPECJUZZJLPH-LGGPFLRQSA-N	536.068	6.682	30	50	KKEA	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	97969007	VYCHKRZEEVFMSZ-SSEXGKCCSA-N	540.660	5.047	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	100076627	CIZHBHLDOQFAAS-AVRWGWEMSA-N	540.454	5.868	30	50	KKEA	
CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C	100292231	ABHLIEAJDNHHGC-FCQUAONHSA-N	544.327	8.222	30	50	KKEA	
O=C(Oc1c(Br)cc(/C=N/c2ccc(Br)cc2)cc1Br)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	150350717	WZSCOPDANRKKHE-YSURURNPSA-N	628.027	6.760	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150453840	CODIWSAMCZRTLB-NXLSWJSLSA-N	639.480	5.569	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O	150566513	OKKIXHFYXNFPCT-XPFGEJOWSA-N	798.052	11.004	30	50	KKEA	in-vitro
COc1cc2c(Nc3c(Cl)ccc(OC)c3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1	257354925	FQJJFZPWUDJHKM-UHFFFAOYSA-N	530.456	5.190	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC	605704796	GRFIVKNMBYJVFU-SELNIPRWSA-N	794.146	7.604	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)/C(=C\c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	1772491105	SLEOSPFLNGKQLW-GDGFQAKYSA-N	592.908	11.469	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Br)cc2Cl)c1	2108458	SEDAQKKDYOENFG-RUZDIDTESA-N	560.872	6.221	30	50	KKEA	
COc1cc2c(cc1NC(=O)CSc1nc(C(F)(F)F)cc(-c3ccc(C)c(C)c3)c1C#N)oc1ccccc12	2802911	GUNKAISEYOWGMW-UHFFFAOYSA-N	561.585	7.895	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2925829	USWBDKKZZPZARV-OOWIMERYSA-N	542.075	7.232	30	50	KKEA	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O	3933041	GEZHEQNLKAOMCA-RRZNCOCZSA-N	628.762	7.239	30	50	KKEA	biogenic,in-vitro
CCCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	4067540	VVRPZBXUEUIJSX-ZORMNXRFSA-N	551.683	6.632	30	50	KKEA	
CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O	4256508	HJZFRHKAXRLQSG-XMHGGMMESA-N	540.229	5.320	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(Cl)cc1Cl	9034242	BEWNKUUMGFIUBN-NDEPHWFRSA-N	505.445	7.379	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(Br)cc2)cc1	100681061	FSMFLUVKEULLDW-NRFANRHFSA-N	585.476	5.962	30	50	KKEA	
CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cc(Br)cc(Br)c4O)c3c2C1	102304483	AGSYYQMKPICIEZ-GOFCGAQMSA-N	552.336	6.909	30	50	KKEA	
FC(F)(F)COP1(OCC(F)(F)F)=NP(OCC(F)(F)F)(OCC(F)(F)F)=NP(OCC(F)(F)F)(OCC(F)(F)F)=N1	150361602	DXYATJFKKSEBAL-UHFFFAOYSA-N	729.129	9.312	30	50	KKEA	in-vitro
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1	150422333	BVDHMYYHSNTMIR-AHPONGEQSA-N	644.746	6.916	30	50	KKEA	
COc1ccc(/C=C2\S/C(=N/N=C/c3ccc(OC)cc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	169616053	ZTDPTOGFSYXNGF-FRFHURKKSA-N	553.644	5.013	30	50	KKEA	
N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1I	230137043	MMXGNNJKWGPYJK-BSVVFNILSA-N	585.489	6.478	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@@]4(C)CC[C@]23C)C1(C)C	239302886	FTQDJVZNPJRVPG-FASYYSSYSA-N	512.731	6.983	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(c3C2=O)C(=O)C(Cc2cc(C)cc(C)c2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254744905	GOURNRSYZGPZPD-DVULWBMJSA-N	952.494	8.027	30	50	KKEA	
COc1ccc(CCN=C(NCc2cccc(N3C(=O)N[C@](C)(C4CC4)C3=O)c2)N2CC[C@@H](c3cc(F)c(F)c(F)c3)C2)cc1	2325835811	VOIFXEBTLRWINW-GRMGDBHTSA-N	619.688	5.515	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccccc2F)cc1	2727268	WEYCMTSIYXMUJN-YKGWIAGDSA-N	527.592	5.818	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccc(Cl)cc2)nc1C	5927679	WKLUHGOCNWUOCW-JOCHJYFZSA-N	553.036	5.938	30	50	KKEA	
CCCCOc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc(C)c2C(=O)Nc2ccccc2)cc1	33354841	LFMZIQURKAOWBG-UHFFFAOYSA-N	611.767	9.002	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	59736052	JUFFINRUMGEZRW-VWLOTQADSA-N	570.480	5.780	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C	100680679	FWEPEOVLKCMWGL-VWLOTQADSA-N	592.670	5.860	30	50	KKEA	
C=C(Cl)CSc1nnc(CCNC(=O)c2ccc3c(c2)c2ccccc2n3C)n1-c1ccc(OC)cc1	102548387	NIBFITLTVZJRDN-UHFFFAOYSA-N	532.069	5.738	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	150350963	HDKSWQPFGWHOIA-UHFFFAOYSA-N	815.582	22.872	30	50	KKEA	
CCN(CC)c1ccc2c(c1)OC(C(C)(C)C)=C/C2=C\C=C\C=C\C1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2[C@@]1(C)CCCC(=O)ON1C(=O)CCC1=O	150351538	IVRJBOUZBBVMCD-HUESYALOSA-O	839.022	6.710	30	50	KKEA	
Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)[C@H]1c1cccnc1	150485890	XCTDZLDNGKNUOA-SANMLTNESA-N	633.780	7.593	30	50	KKEA	
C[C@]12C=C/C(=N\OCC(=O)NCCc3c[nH]c4ccccc34)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	257372748	RVZSSVZDUJZMCW-PURKLNQQSA-N	515.698	5.689	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261519064	IVKFRZJXXGDYJH-XSRJKKJFSA-N	873.115	8.779	30	50	KKEA	
CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC	1501017178	CZKJGFHQZINDHS-RQDJVNCUSA-N	579.995	10.733	30	50	KKEA	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1	1857800036	XEMJZADCZXHMHC-HHHXNRCGSA-N	568.143	6.070	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	801118	DYNPIJUEKBZQGX-YKGWIAGDSA-N	552.583	5.471	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	4067211	RAMCUYJHJZKSFT-DEOSSOPVSA-N	526.427	5.307	30	50	KKEA	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1	8432050	SDWHJFGRBQYUTC-JGCGQSQUSA-N	547.611	7.241	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	20058075	UVMOHAJWAKLTTG-JHOBJCJYSA-N	509.602	5.809	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	100575938	SWVPUIXWWBFFLM-GKVSMKOHSA-N	562.515	6.366	30	50	KKEA	
CCCCCCCCN(CCCCCCCC)C(=O)CN(C)CC(=O)N(CCCCCCCC)CCCCCCCC	117911179	VYQLYCLTFJDXGV-UHFFFAOYSA-N	594.026	10.017	30	50	KKEA	in-vitro
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@@]21C	257348099	BJXKTOLJUYJWCT-FUOLDMNESA-N	554.815	10.416	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCC(=O)Nc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443188	YMYNRJMEZWHQSE-JRBGPEKMSA-N	780.252	6.047	30	50	KKEA	
COc1ccc(N2CCN(/C(=N\c3sc(-c4ccc(F)cc4)nc3-c3ccccc3)c3ccccc3)CC2)cc1	2050025086	SAVJJKHOXRRCCL-WWIWEHRJSA-N	548.687	7.525	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1	8414777	QNBXJYSFSLIFHW-DEOSSOPVSA-N	514.544	5.965	30	50	KKEA	
C[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Cl)N[C@@H](c3ccccc3)C[C@H]4C(F)(F)F)c2C#N)C1	8455849	XLYNOCUQHCNVHY-NJAPINKUSA-N	519.980	6.507	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C	9045210	XLEHWOBBEISREA-GDLZYMKVSA-N	528.649	5.962	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccccc2F)cc1OC	9598277	IDNHKNAFDYRKSA-IIMAJNMQSA-N	526.608	6.152	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1	20841973	DCRFSRUKHRPNJC-UHFFFAOYSA-N	509.606	5.541	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC	59735493	OOPIBKKGCVISMZ-NHRFMIRVSA-N	598.696	6.120	30	50	KKEA	
FC(F)([C@](F)(Cl)Br)[C@@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)Cl	95676959	QJQQQFAGKHFLNC-WQDFQPDFSA-N	553.666	6.467	30	50	KKEA	
Cc1c(C)c(S(=O)(=O)N/C(N)=N\CCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2	150369191	DOGZBRBJANHMLA-GDLZYMKVSA-N	662.809	5.081	30	50	KKEA	
OC(c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2c1)(C(F)(F)F)C(F)(F)F	150431715	LKBPKSFGBUYBAW-UHFFFAOYSA-N	627.222	6.171	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150646611	FUBXRVMGHIJQFM-WJOKGBTCSA-N	685.799	8.102	30	50	KKEA	
ClC(Cl)(Cl)[C@@H]1O[B-]2(c3ccccc3)O[C@@H](C(Cl)(Cl)Cl)P1[C@H](C(Cl)(Cl)Cl)O2	195785999	CVDWNXLDXXFNSL-ZAJHCBPZSA-N	561.056	6.480	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12	248190170	KHTBQXMEHFNCNM-GQIPRRTBSA-N	512.694	6.726	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1	253409550	LZYULQPLERGVTK-KPISKDHLSA-N	538.552	5.976	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	253499546	JGUZEORGVGLUSD-LMZNWWSVSA-N	512.863	10.588	30	50	KKEA	biogenic
C=C([C@@H]1C[C@@H](C[C@H](C)CC/C=C(/C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C	1501069146	CKVJWQIDKSKNOE-BJRRCNONSA-N	545.425	6.433	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	1772820135	XQEGNJRCYISSOX-QZNVXPCZSA-N	528.774	6.721	30	50	KKEA	
CCN(CC)[C@H](CNc1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1	1857801002	ZDYLPNJYHVQIBZ-SSEXGKCCSA-N	557.138	8.238	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2Cl)cc1OC	679166	SFIRFJDFDLLAFA-HMILPKGGSA-N	522.041	6.205	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)cc1Br	1140823	BEXWGMIAOUADRX-IZHWHUGBSA-N	546.483	5.841	30	50	KKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1	1213270	UTCUJNYURCINBS-UFHPHHKVSA-N	501.623	5.592	30	50	KKEA	
O=S(=O)(C/N=C(\NC(=S)NN(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	6155205	POIUIBBGBLFWRZ-UHFFFAOYSA-N	500.649	5.082	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1	16294258	JQWOXANMODTRAS-SBQVMTCPSA-N	520.557	5.126	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	21487005	CTEZODNOAZTCFO-MUUNZHRXSA-N	514.622	5.716	30	50	KKEA	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN	32793862	HBZNVZIRJWODIB-KPMVPPRFSA-N	715.994	10.829	30	50	KKEA	
COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O	59819428	VJPLDRZXFNJZDU-JLPGSUDCSA-N	532.980	5.243	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	113264843	PRKFEDZJXPHATD-OCOZRVBESA-N	528.862	10.805	30	50	KKEA	
CC(C)(c1ccc(Oc2ccc(/N=C\c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(Oc2ccc(/N=C\c3ccc([N+](=O)[O-])cc3)cc2)cc1	150349553	JEOZCZFLAJEZEI-IZYJKTHLSA-N	676.729	10.915	30	50	KKEA	
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@H](n2cnc3c(NC(=O)COc4ccc(C(C)(C)C)cc4)ncnc32)O[C@@H]1COC(=O)OC[C@H](C)c1ccccc1[N+](=O)[O-]	150353947	VVRGITZKIKTVDE-KETQGZCWSA-N	848.895	7.955	30	50	KKEA	
CCCCCCCCCCOC(=O)c1cc(-c2ccccc2)nc2cc3nc(-c4ccccc4)cc(C(=O)OCCCCCCCCCC)c3cc12	150438841	RSXXBBNWWYXGGA-UHFFFAOYSA-N	700.964	12.712	30	50	KKEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OCCc1ccc2c(c1)CCO2	217878712	BJUMSAAGBHKMOB-JOCHJYFZSA-N	512.558	5.562	30	50	KKEA	biogenic
O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253412831	SELCESBFBTZXJY-OYPWENPISA-N	532.426	6.119	30	50	KKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]12C	257357647	PDQICVUSZAAKRF-XAWBPPNCSA-N	522.770	7.435	30	50	KKEA	
CC(=O)NC[C@@H](C)CCC(=O)[C@@H](C)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524679	SUWHMNAUNKVHPZ-LMWMXJOVSA-N	651.805	6.578	30	50	KKEA	
CC(=O)C1=C(c2ccc(F)cc2)N(c2ccc3c(c2)OCO3)C(=S)N[C@@H]1c1ccc(Br)cc1Oc1cccc(Cl)c1	1875320754	XGZONTFAXFIUBN-GDLZYMKVSA-N	651.941	8.199	30	50	KKEA	
COc1cc(OC)cc(Oc2cccc(CNC(=NCCc3ccc4c(c3)OCCO4)NCc3cc(-c4ccc5c(c4)OCCO5)on3)c2)c1	2325832137	ZTHHKWRVEWMRAS-UHFFFAOYSA-N	678.742	6.172	30	50	KKEA	
N#Cc1c(NC(=O)c2cccc(COc3ccc(Cl)cc3)c2)sc2c1CCCCCCCCCC2	2111613	ZJXTVJKWZNBKJI-UHFFFAOYSA-N	507.099	8.324	30	50	KKEA	
CCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c(C)cccc3C)c2C#N)cc1OC	4046742	HZZUIDVNBVUOMI-UHFFFAOYSA-N	523.658	7.042	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@@H](c1cc(OC)ccc1OC)C2	59620917	REUKUKDNBKXSOG-LPYGGDLBSA-N	547.648	5.186	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@H](COCCOC)OC(=O)CCCCCCCCCCCCC	139565789	HYXWVUFYXOOASK-YTTGMZPUSA-N	570.896	9.507	30	50	KKEA	
CCCCCCCCCCN1C(=O)C(=C/C=C/[C@H]2C(=O)N(CCCCCCCCCC)C(=S)N(CCCCCCCCCC)[C@@H]2O)C(=O)N(CCCCCCCCCC)C1=S	150339592	XDRMUCPEPWWVLX-GRFSRFRQSA-N	887.439	13.351	30	50	KKEA	in-vitro
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150344488	UBNUYMQBGYMOJB-UHFFFAOYSA-N	910.196	10.630	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(O)c(C(=O)O)c1	150386768	ZAMLKFSTKQYXET-MQRJFLCVSA-N	777.941	9.320	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\N=C1/CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253500747	TWJCNVOIEMSYGV-SSISVNGOSA-N	572.878	8.431	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	409414595	XVECFOKIKQREAO-CKOYXCARSA-N	522.839	10.617	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(C)cc2)cc1OC	9598285	UBTLGXDPHRRRRM-DLLPINGYSA-N	522.645	6.321	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC	32793824	SLKDGVPOSSLUAI-PGUFJCEWSA-N	691.972	10.496	30	50	KKEA	endogenous,in-man
Oc1c(Br)cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br	49803244	QCDFQKAUBBJLHU-DHRITJCHSA-N	555.234	6.035	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C	100738135	FBDYSTCQRWJMEC-UHFFFAOYSA-N	537.660	6.158	30	50	KKEA	
COc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1Br	106345527	MRUTUKQWHRFYNL-CCVNUDIWSA-N	552.222	8.039	30	50	KKEA	
CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	150397939	YHEUOZHKPASVBB-HNWSYWITSA-N	653.757	5.298	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCc1ccccc1	150435527	LOSQQCCTQRVVIX-HTDBSKDNSA-N	709.821	7.897	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1F	150482760	KUBGYVYEIYHQKD-NDEPHWFRSA-N	644.149	8.507	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCCCC	169807757	CSCQRXVSACSECP-UHFFFAOYSA-L	687.679	12.517	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1	245228819	GBJXNJYFFXVPQP-ZQBSIFDSSA-N	658.578	7.742	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@H](c3ccc(C)cc3)c3ccco3)C(=O)[C@@]12C	253412823	SDLYPVSSERQCAJ-RDJLMJCGSA-N	541.600	5.282	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254617302	MPOSMQNLNZBUHU-OBGKYUEKSA-N	834.315	5.797	30	50	KKEA	biogenic
COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCCc3ccc(OC)cc3)CC(=O)O4)C2=O)cc1	263586435	ULPUUULHZVPPMY-LJAKKAIASA-N	576.601	6.161	30	50	KKEA	biogenic
CC(O)=C1C=CC(=Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C=C1	334157998	HIKACXFNYYAZEF-UHFFFAOYSA-N	530.933	6.723	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccccc1OCc1ccccn1	888089347	WJVWAXOLLMIJNE-QYMZFMKZSA-N	608.043	5.413	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(-c2ccccc2C(=O)O)o1	888090274	PLRNAFVZQQKPQC-VPQXBJNXSA-N	610.999	5.397	30	50	KKEA	
C=CCOCC1(C(=O)N2CC(C)(C)C[C@H]2CNC(=O)c2cccc(S(=O)(=O)N(CC=C)c3ccc(Cl)cc3)c2)CCN(C(=O)OC(C)(C)C)CC1	1875295417	XNQFKYYMBUYLGE-HKBQPEDESA-N	743.367	6.298	30	50	KKEA	
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC	719689	QMKIHUCOMSISGT-PMERELPUSA-N	555.675	6.235	30	50	KKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1	1199019	BTEAKCNBQBUOTB-QFIPXVFZSA-N	507.340	5.178	30	50	KKEA	
COc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2	2774608	QUCWCBKAUKTGGF-DJUQAAIZSA-N	528.048	6.496	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)ccc1OCC(C)C	8817509	KHYUVAJXGNXLBB-QHCPKHFHSA-N	505.442	5.477	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1cccc(Cl)c1Cl	12402383	ZWVBMPLXJPNTTQ-KRWDZBQOSA-N	513.490	7.359	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC	49942744	MPKIDHIOYNMFES-CLTBVUQJSA-N	704.043	6.192	30	50	KKEA	in-vitro
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@]5(O4)O[C@@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O3)O[C@@H]2[C@@H]1O	97957403	QNDVLZJODHBUFM-XWCOBKKRSA-N	805.015	5.214	30	50	KKEA	in-vitro
O=C(CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1)Nc1ccccc1C(F)(F)F	150366906	OGSMOVUWFAMGRH-VYVUJPJFSA-N	739.320	7.711	30	50	KKEA	
C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1	150425098	QIFHATDPUYSUNF-UHFFFAOYSA-N	625.401	6.891	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CN7S(=O)(=O)c7ccc(C)cc7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@H]43)C2)cc1	253505813	MHKJDWCGADZSMG-LWVHEWNHSA-N	722.026	8.418	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	261525076	WSLBJQQQZZTFBA-RARLUTHISA-N	953.094	8.896	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)[C@@H](NC(=O)C2(CC=C)CN(C(=O)OC(C)(C)C)C2)C(C)C)c1	1875293771	BLRNHNBHOZTSJI-HEVIKAOCSA-N	735.347	7.146	30	50	KKEA	
O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12	2107784	PMDZSCJBRMRETH-UHFFFAOYSA-N	560.401	6.468	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	5355186	XMASRHZDIGOMCJ-QHCPKHFHSA-N	566.632	5.135	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(Cl)c(Cl)c2)cc1	59706471	LJLUPPHKPCITIX-YKGWIAGDSA-N	578.492	6.986	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc3ccccc23)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	101500839	PTYMOIWIZBUHBI-NYFMKLKXSA-N	548.082	7.641	30	50	KKEA	
CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102309107	IEZYDVPBCINKPR-PIJNJCDPSA-N	578.134	5.139	30	50	KKEA	
COc1ccc2[nH]c(/C=N/N=C3/c4ccccc4C(=O)[C@H]3C(=O)C(c3ccccc3)c3ccccc3)cc2c1	102930800	OGCRHWISODDLNY-OICNIALBSA-N	511.581	6.213	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	150341037	XLDCRDVOTVYYPR-UHFFFAOYSA-N	698.986	8.889	30	50	KKEA	in-vitro
CN(C)c1nc(NCc2ccccc2)nc(N/N=C\c2cc(I)cc(I)c2OCc2ccc(Cl)cc2Cl)n1	150365639	QJPXBKWIPJDXEG-LPEPFOFCSA-N	774.232	7.091	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCCC(C)C	150424234	UINYYWOMOFCRBU-PLQDCEFPSA-N	685.868	7.912	30	50	KKEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@@H]4CC[C@@H]3C2)cc1	257347156	WEYZMRCZHLHLOW-ISTNQOLPSA-N	554.885	8.751	30	50	KKEA	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/Nc1ccc(-c2ccc(N/C=C3\C(=O)[C@@]4(C)CC[C@@H]3C4(C)C)cc2)cc1	952853089	UDJFYLFMHMWFSC-GIBTZANRSA-N	508.706	7.996	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC	673257	MRCJHRJWKAXLPW-LYZGTLIUSA-N	539.632	5.416	30	50	KKEA	
Clc1cc(Br)ccc1/N=C/c1ccc(/C=N/c2ccc(Br)cc2Cl)cc1	2165547	SQNGFRQZUASGRL-KOZSXFMUSA-N	511.044	8.020	30	50	KKEA	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)c2ccccc2N[C@H]1c1cc(Br)ccc1OCC#C	2747098	ATSFDJGIVLJOSN-FYFIDXDESA-N	593.275	5.836	30	50	KKEA	
O[C@@H](C#CC#C[C@H](O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	4552077	NRPMJYIZFDHEAB-COCZKOEFSA-N	594.754	7.784	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(Cl)c2)cc1C	5919761	VKIRJVMINXGIJB-JOCHJYFZSA-N	553.036	5.938	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	12402387	RNHSFQCDJFRCPQ-FQEVSTJZSA-N	503.624	6.351	30	50	KKEA	
CCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC	14128050	VKZGIFJBOLWAOG-QUCCMNQESA-N	556.469	8.109	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	29747930	XDFTYIUWTNVBMD-RCRUUEGKSA-N	553.615	5.921	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C	97966930	PCVRJMHWZSIMSM-YTTGMZPUSA-N	584.713	6.123	30	50	KKEA	
CC(C)(O[P@](=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc1ccccc1)C(F)(F)C(F)F	100293474	VYHAXDHZLBPMGL-UUWRZZSWSA-N	548.232	7.354	30	50	KKEA	
CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc1C	150359742	FFIKCUWSLNYKNZ-UHFFFAOYSA-N	614.302	6.279	30	50	KKEA	
O=C(Nc1ccc(F)cc1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	150624544	LJXOCFKAUYQXAP-UHFFFAOYSA-N	621.171	6.500	30	50	KKEA	
C[C@H](C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1)C[C@H](C)CCC(=O)O	169289396	PGHMRUGBZOYCAA-ADZNBVRBSA-N	709.018	7.800	30	50	KKEA	biogenic,in-vitro
CC1=CC(=O)O[C@H](/C=C(\C)CCC[C@H]2CC[C@@](CCC/C(C)=C/[C@@H]3CC(C)=CC(=O)O3)(C3=CC(=O)C(C)(C)O3)C3=C2OC(C)(C)C3=O)C1	208937772	ZFQFRRMVMSIOAK-RVZIAXNASA-N	660.848	8.033	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	254874274	IOMFTBLAJCYZSH-AJOUCQFFSA-N	612.936	9.623	30	50	KKEA	
C[C@@H](Cc1ccco1)N1C(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(C(N)=O)cc1	1875322082	HUCZAKJQWRFADH-VTIBPILGSA-N	545.448	5.277	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(-c3cccc(Cl)c3)o2)C2=C(CC(C)(C)CC2=O)N1	673515	ODHGYZDTDPZVDB-HHHXNRCGSA-N	502.014	6.546	30	50	KKEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc34)c2C#N)C1	2735726	FTFZQGOJWISNKH-FQEVSTJZSA-N	572.572	8.699	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	2776087	LQZGDJMSXMOPAC-YUDQIZAISA-N	544.047	6.332	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OCc3ccccc3)cc2)cc1	4064851	ULBHKGVKJGMYAV-JQJBXXCASA-N	502.614	7.254	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCCCC)cc1	8444122	OFOHPAPSTLYCEX-JCVFDAPQSA-N	536.716	8.346	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@@H](c3cccs3)C[C@H]4C(F)(F)F)c2C#N)C1	8455838	IZLLPMLNHRTFFU-DWQUBVKVSA-N	612.541	7.704	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)CC	9327507	FERUFQUYQKNRQF-GHRAFVERSA-N	510.634	6.795	30	50	KKEA	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1	33353943	ZTGIFHQWVOURTF-UHFFFAOYSA-N	619.438	5.149	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN1CCN(CCCCCCCCCCCCCCCCCC)CC1	59359697	HESXQANWCCTWOD-UHFFFAOYSA-N	591.110	13.127	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC	95749516	BUHHOHWMNZQMTA-UHFFFAOYSA-N	774.489	20.073	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1	100554438	OSYLXJNWFDIIDE-FWUCURJTSA-N	539.628	5.688	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl	100719125	HXSZXIPKCOEJFC-RUZDIDTESA-N	559.047	8.640	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1	100858256	UXOBFJWGSOPIAM-UHFFFAOYSA-N	575.768	7.832	30	50	KKEA	
O=C(NC(=S)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1cccc2c(Br)cccc12	150401077	DBCBUSOQZPNQTH-UHFFFAOYSA-N	735.316	8.788	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150460647	LXHVFFQYHQIHKY-KARVHLFVSA-N	707.874	8.511	30	50	KKEA	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(c4ccc(Cl)cc4)C(=O)[C@@]3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1	169617856	FJRUVCULFZOVDI-HOSOATPESA-N	651.549	8.054	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1	230035780	RFJCOWNPDHZBGY-NQHRYMMQSA-N	611.547	6.582	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1	253412153	QARCHDBNGLTCEN-GDBVMPFBSA-N	548.591	6.383	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533245	DUFLDRKJKWPJLH-VFHZMLOXSA-N	570.771	5.692	30	50	KKEA	biogenic
C[C@H]1CC(=O)C=C2CC[C@@H]3[C@H]4CC/C(=N\N=C5/CC[C@@H]6[C@@H]7CCC8=CC(=O)C[C@@H](C)[C@@]8(C)[C@@H]7CC[C@]56C)[C@@]4(C)CC[C@H]3[C@]21C	261490468	SUDAZYBPONYEQT-QEBCDOCYSA-N	596.900	9.339	30	50	KKEA	
C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC(C)(C)CNC(=O)[C@]1(CC=C)CCCN(C(=O)OC(C)(C)C)C1	1875295165	SEKRWLNOPJTVIG-MUUNZHRXSA-N	567.649	5.488	30	50	KKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1	2066375	ZBSMHFCFSMTDBI-NRFANRHFSA-N	507.412	5.629	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2scc(-c3ccc(C)cc3)c2c1=O	2106641	NCESNKNFDPXSBN-UHFFFAOYSA-N	546.743	6.552	30	50	KKEA	
CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(C(C)(C)C)cc(-c3ccccc3)c2C#N)sc(C)c1C	4046376	LYSACBHROVZOHU-SFHVURJKSA-N	521.708	6.892	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C	32822262	UIINDYGXBHJQHX-GDLZYMKVSA-O	580.808	7.552	30	50	KKEA	endogenous,in-man
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Br)cc2)nc1C	100677217	KNLQZTPNQHSPAT-SFHVURJKSA-N	545.386	5.231	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1O	100853969	ULITWBUPJGNVRI-QHCPKHFHSA-N	506.684	7.981	30	50	KKEA	
CSC(=N\c1ccccc1)/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1	136142928	NUSGPWBKDFITLT-IEWFQLNOSA-N	505.672	8.107	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCOc2ccc3ccccc3c2-c2c(OCCOS(=O)(=O)c3ccc(C)cc3)ccc3ccccc23)cc1	150653162	LJUDNGNGFBUPCM-UHFFFAOYSA-N	682.816	7.845	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OCCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	227069097	XSNYUNULXNPZAW-DCMFLLSESA-N	556.703	7.266	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	253501802	VVPXASQNOLYBCR-RABRVBHHSA-N	673.932	5.792	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@]21C	253502029	YKZBFGQDLNMSMA-VGBJXDLISA-N	585.745	5.068	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	2108471	JDUFYWIKRXFTFZ-AREMUKBSSA-N	554.481	6.204	30	50	KKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1C#N	2270863	XMMAMMFLIYVHHS-UHFFFAOYSA-N	512.634	7.938	30	50	KKEA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2	9043437	LXGHNPOMJXIZJG-PBBNMVCDSA-N	505.530	6.402	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1	14944120	PBBRGZRGOTWYMG-YPCDYVTLSA-N	516.575	5.367	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1	20842023	YBOBSBJIGIACQE-UHFFFAOYSA-N	525.605	5.241	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	101643471	KFSXTXBQKBPDCH-FJLHWALTSA-N	538.084	6.841	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC	150371385	OAJSPZUBFWYCCY-NNBGLWHGSA-N	971.631	20.662	30	50	KKEA	endogenous,in-man
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1	150384848	RUDYKJUPJSBFLF-RZDMPUFOSA-N	652.641	6.380	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCCCC)cc2)cc1	150662338	SDKHGRRIYHOWAV-UHFFFAOYSA-N	725.137	13.359	30	50	KKEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12	209342679	RWVDHFLTDHDJKH-JTSNXCRFSA-N	630.589	6.670	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	214491608	FTMDHBKIGZUTJX-VXJUCHSASA-N	855.383	17.093	30	50	KKEA	endogenous,in-man
C=C[C@@]1(C)C[C@H](OC(=O)CS[C@@H]2C[C@@H]3CC[C@H](C2)N3C)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O	247847281	STZYTFJPGGDRJD-HTJHOUAPSA-N	517.776	5.251	30	50	KKEA	
O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1	725440106	KFDMSDYLRRDLBP-MOYYISEASA-N	536.492	5.473	30	50	KKEA	
C=C([C@H](COCc1ccc(OC)cc1)C[C@H](O)C[C@H](C)CC/C=C(/C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	1501069158	GHDPUHRMSWCUMN-OMBIVTPXSA-N	669.608	8.094	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492531	YXLFXJKRSACMAD-WETLNCFZSA-N	508.659	5.087	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O	861307	MZQGMZCHLANECT-KPURRNSFSA-N	544.047	6.202	30	50	KKEA	
CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1	2533183	XPNMJPCAEICDDJ-UHFFFAOYSA-N	519.932	6.200	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1Cl	2757320	OFYPQFNDZUJEBK-OSPHWJPCSA-N	500.422	6.317	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1	2758072	UVFIGMDKSMTZMQ-SANMLTNESA-N	534.008	5.673	30	50	KKEA	biogenic
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccc(Cl)c2)cc1C	5355446	JHHZYJKSPBOEJS-JOCHJYFZSA-N	555.052	6.162	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1C	5355549	IBBMIUGRZZIXNW-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OC)cc2)c(C)c1	5357162	JKPRJFYAVIBODG-QHCPKHFHSA-N	548.617	5.293	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	6844318	KWXGJTSJUKTDQU-UHFFFAOYSA-N	545.958	6.388	30	50	KKEA	in-vitro
C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	16346369	WAORUPGDWDWUNR-UHFFFAOYSA-N	504.037	5.498	30	50	KKEA	
CCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1	16513065	XMCJZXBIEQEZNQ-VUTHCHCSSA-N	501.428	7.198	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1	19761298	BTBCINOPBPFAQM-WTYVLRPYSA-N	535.637	5.282	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1	33353776	BLGRVSHUXLXVHX-QTYPKTMWSA-N	572.658	6.040	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1	35913048	JQWOXANMODTRAS-DVBNTOJCSA-N	520.557	5.126	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC	40165443	HZCLJRFPXMKWHR-FEBLJDHQSA-O	647.943	8.850	30	50	KKEA	endogenous,in-man
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1	59895745	WZMASVLKSSRWMM-DEOSSOPVSA-N	561.388	5.678	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O	100558078	OBICSDQEKAZEQJ-QNLPTKCRSA-N	569.654	5.783	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672272	BKQUJOIEEBCSNT-SSEXGKCCSA-N	554.643	5.263	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	100681125	WIIOGEVQCWZQFF-AREMUKBSSA-N	592.714	6.769	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=N)[C@@H](C#N)CCCCCCCCCCCCCCCC	101020080	UMNVKTYEWXUKLX-PGUFJCEWSA-N	530.970	13.279	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	150340020	SDNYRTVJOFMYIW-MPLRIKRWSA-N	863.447	17.989	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCCOC(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC	150349044	AZJIEXRJDXOMAN-UHFFFAOYSA-N	821.498	20.104	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC	214469397	RUOVJPPUXXFZPC-JMWCFZJPSA-N	803.307	15.981	30	50	KKEA	endogenous,in-man
CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Cl)c1O	229948809	OMEPAFNYWRWEQK-UBUJSBSDSA-N	556.030	5.667	30	50	KKEA	
C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccn3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1	253372724	GIZBBBVZUSIZLB-NLCLVCPQSA-N	553.618	5.628	30	50	KKEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C	1772492225	AMCGLWBXMGUNLP-HTCFRLOMSA-N	545.724	5.482	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2sc3c(c2c1=O)CC[C@H](C)C3	1895376	VEUISOTVBZASJG-KRWDZBQOSA-N	503.693	6.151	30	50	KKEA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1	2531762	VCEYSUZFUTYFAO-AFUMVMLFSA-N	537.819	5.033	30	50	KKEA	
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2Cl)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccccc1Cl	4531544	VQDUNEOOWQBSRV-ADNFFOSISA-N	667.416	9.031	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1	5357069	LOLVDACRJBULKH-RUZDIDTESA-N	560.672	6.408	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C	24334100	RRJMXPFBWBFDDW-HHHXNRCGSA-N	500.595	5.326	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)O	64634199	CDZVJFRXJAUXPP-AREMUKBSSA-O	610.746	6.017	30	50	KKEA	in-vitro
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	97966818	LZNUQVWNVJKOCK-LJAQVGFWSA-N	544.648	5.208	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	100674234	PDHCWTPGEZJJCU-IEZKXTBUSA-N	568.464	5.172	30	50	KKEA	
CCCCCCCCCC[C@H]1CSC2=C(SC(=C3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4-c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])S2)S1	150463891	WTECGCDXBSZCAM-SFHVURJKSA-N	676.820	10.003	30	50	KKEA	
COc1cc(C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)c2nc3ccccc3[nH]2)cc(OC)c1OC	225492854	UPCBFWBUQDBUOZ-GRSHGNNSSA-N	532.394	6.256	30	50	KKEA	
CC(C)C(=O)/C=C(/OC(O/C(=C\C(=O)C(C)(C)C)C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C	238791348	TVGJQCBRGDFLKY-VHJMBAMGSA-N	548.805	8.565	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253504374	CDARBWAJYBBEIL-WMOGSISOSA-N	646.909	9.219	30	50	KKEA	biogenic
CC[C@]1(C)O[C@H]2C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H]([C@@]6(C)O[C@@](C)(CC)O[C@@H]6CCC(C)(C)O)CC[C@@]5(O)C4=CC(=O)[C@@H]3C[C@H]2O1	253504834	FESPYCKPOIXEIG-VTGCUPIASA-N	588.826	6.231	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@H]4CC[C@@]3(O)C2)cc1	257350454	XPJNEQXDOHDZSX-GXGPKAOESA-N	558.869	8.305	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCCCCCC)CC[C@]4(C)[C@@H]3CC[C@]12C	1772491616	MYXARPZDZKVPTQ-LMZNWWSVSA-N	528.862	10.808	30	50	KKEA	
C=C1[C@@H]2C[C@]3([C@@H]1OC(=O)c1ccccc1)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)[C@@]4([C@@H]1N(CC)C5)[C@@H]3C[C@@H]2OC(=O)c1ccccc1	1772493103	HGFMWFUVPKFOMU-KQILIXHLSA-N	671.834	7.386	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443490	WAZYOPXVZNDYCZ-ISRHWVEGSA-N	712.148	5.062	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2Br)cc1	1201669	MDMIADAUAMEEGS-AVRWGWEMSA-N	510.428	5.771	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	2925329	UURWFLLNHCITPQ-CLOONOSVSA-N	510.974	5.190	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411756	HJLYAAVAPLNEFT-UZTOHYMASA-N	502.611	6.286	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cc(OC)ccc2OC)cc1	59735763	CBIWVYWGIYHNIC-KTBRYMIGSA-N	584.669	5.730	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC	60292010	AFSHUZFNMVJNKX-OQJPMFFRSA-N	621.000	11.509	30	50	KKEA	in-vitro
CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	84758141	OBZHEBDUNPOCJG-BLYQTLGGSA-N	570.767	6.828	30	50	KKEA	
COc1cc(Br)c([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100552187	KGUWVOXEWIEIMH-JPZYQRIQSA-N	618.524	6.450	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(Cl)cc2)cc1	100674850	WKQREQVNUGDQQH-DEOSSOPVSA-N	583.106	6.880	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100726549	YQSVNYJJXLEZBP-VWLOTQADSA-N	565.095	8.884	30	50	KKEA	
CCOC(=O)c1c(NC(C)=O)sc2c1CCC(/C=N/N=C/C1=C(Cl)c3sc(NC(C)=O)c(C(=O)OCC)c3CC1)=C2Cl	150385768	DFRJGKHVNMMOHG-PHBQLMGTSA-N	651.594	6.629	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	150387447	LTYHQCANXYAGKS-GVXSCFBNSA-N	628.644	6.433	30	50	KKEA	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150473617	FCQKMIILEQPXIK-WGGXKBPPSA-N	694.231	7.459	30	50	KKEA	
Cn1c(NC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21	150553349	HXRUUQLDAKKLKH-PWSUYJOCSA-N	625.235	6.384	30	50	KKEA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c(Br)c3N2)cc1	169683094	AMGXNZICLXJZKW-LWLIDHTLSA-N	594.457	6.625	30	50	KKEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=C(O)C1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	217964342	DWTYUANUZXYXKT-PSWAGMNNSA-N	720.900	8.057	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1	239386668	PWWBCLJSKVOECF-KGFIZIGJSA-N	667.416	9.031	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@H](CC)Oc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253499608	LHYSLMYPHSEIKW-QVVAUCEUSA-N	548.852	10.085	30	50	KKEA	biogenic
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253503390	LTSNJOBYKAGBLS-LHJIDTSSSA-N	632.882	9.131	30	50	KKEA	biogenic
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2776068	XVMUNAZOEPZHEU-UUOWRZLLSA-N	514.847	6.416	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	4067848	AQLAIWANRXAKMY-OOWIMERYSA-N	523.629	6.069	30	50	KKEA	
C#CCOc1ccc(Br)c([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccc(OCC=C)cc2)c1	8431974	PMNRHKOLQFXVEP-VWLOTQADSA-N	658.290	5.542	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1	20064639	NFALVVLLDRSVLX-PMERELPUSA-N	526.677	6.057	30	50	KKEA	
CCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)CCCCCCCC)cc1OCCOCCO2	97944174	HSVYQIJMKNMNIY-UHFFFAOYSA-N	640.858	8.815	30	50	KKEA	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1	100563881	HJBKGPAPNQDLLT-LMSSTIIKSA-N	568.651	5.455	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150349731	GELIGHKGWPOTMD-PRAQEBQASA-N	640.571	6.721	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C	150424435	XHHIFHWTMOCGJJ-RIEKNRFYSA-N	706.286	8.257	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCCCCC)c(OC)c2)nc1C	150432175	GSRAPVXZKJQMRM-GDLZYMKVSA-N	648.778	7.334	30	50	KKEA	
C=C([C@@H](CO)C[C@@H](O)C[C@H](C)CC/C=C(\C)COCc1ccc(OC)cc1)[Sn](C)(C)C	169832348	MKDXMRIYNUWHSM-RIJGWGGUSA-N	539.345	5.758	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	230033119	IOLVEWWKWXAFOF-NQHRYMMQSA-N	605.644	5.323	30	50	KKEA	
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(C(=O)O)C(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(C(=O)O)C(=O)O	238791387	ILYWJFCIFMUALY-UHFFFAOYSA-N	700.719	6.288	30	50	KKEA	
CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	238900773	JWAWBNWTSUPJDF-RMQVNJIYSA-N	505.611	5.336	30	50	KKEA	
Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O[C@@H]3CO)O2)c(O)nc1=O	239412518	SUUFOBBYDROJCB-VOMBYBSASA-N	989.652	6.732	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1	252695052	UERBGZSPLHPNNH-QAIAZXESSA-N	521.654	5.225	30	50	KKEA	biogenic
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	253500184	YKZBFGQDLNMSMA-VOYAGKIESA-N	585.745	5.068	30	50	KKEA	biogenic
CCN(CC)[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccc(C(C)C)cc1	1857799895	LVFIZAYHOJHBJP-RUZDIDTESA-N	509.676	5.082	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)N[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)CC2(CCC2)C1	1875295514	ZWYCCCXCMVZQIA-XCZPVHLTSA-N	626.263	6.851	30	50	KKEA	
C=C(C)CNC(=O)[C@H](c1cnc(C)c(C)c1)N(C(=O)[C@@H](OC)C1CCC(F)(F)CC1)c1cnn(-c2ccc(C)cc2C)c1	2325838852	ARSKJQHSHNQYSY-KYJUHHDHSA-N	593.719	6.108	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	681749	LPRZLVPWXHUBQR-CRYYWNKWSA-N	535.438	6.542	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc3c(cc2Br)OCO3)cc1	1202216	LTHLSGJDYFDURR-VWLOTQADSA-N	554.437	5.534	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(O)cc2)cc1	2185594	GGNOHMQMFGIIEC-DJUQAAIZSA-N	525.601	5.385	30	50	KKEA	biogenic
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757997	SFCJLMDAEKOYNC-WTYVLRPYSA-N	582.911	7.631	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	2758147	VQAMBHNCYNEJJJ-VCTRWQRLSA-N	583.750	6.932	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1	2759288	WGCGFJBJVVMPGW-HHHXNRCGSA-N	564.513	7.072	30	50	KKEA	
COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4065522	IZHBWZBKHCKFGO-ODCWNRFASA-N	525.830	6.796	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	9113358	APYFMZFICPNNQH-RUZDIDTESA-N	510.030	5.834	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1Cl	9993377	BAALFYUZNCPFDC-BUUDZMLXSA-N	524.013	5.063	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1	12412418	UXLSLYMLEORURQ-QFIPXVFZSA-N	507.612	5.297	30	50	KKEA	
O=C(Nc1ccccc1)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68575358	ZNSJFNNRKLUACB-PSASIEDQSA-N	571.183	6.498	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	100550479	NASSTBAOOSEGAY-DICHSLLOSA-N	537.656	6.207	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(O)CCCCCCCCCCCCCCCCCC	100652558	ITUWQZXQRZLLCR-UHFFFAOYSA-N	538.002	13.201	30	50	KKEA	
C(#Cc1cccc(-c2nc3ccccc3nc2-c2cccc(C#Cc3ccc(-c4ccccc4)cc3)c2)c1)c1ccc(-c2ccccc2)cc1	150506878	GVZDQRSYOPKYRL-UHFFFAOYSA-N	634.782	11.097	30	50	KKEA	
COc1ccc([C@]2(CCNC(=O)CON=C3C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)N(C)C[C@@H]2C)cc1	253533338	HYHFNIUSIBDVRR-UQJMDUAGSA-N	619.891	6.496	30	50	KKEA	biogenic
CCCCCCCC[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C	257350630	YVMVXZTYVCDORC-CSLHKSDSSA-N	556.853	8.657	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(-c4csc(C)n4)c3)C(=O)[C@@]12C	825317993	FTCSUSNUJMLHQM-PPOGSYTESA-N	516.575	5.113	30	50	KKEA	biogenic
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	651912	AUUIYBYETNFGIJ-NGQVCNFZSA-N	507.586	5.563	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)s1	1122693	NWBKQIKQKCAXLQ-KEEVHDRGSA-N	544.673	6.083	30	50	KKEA	
O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1	2089717	MWKISWKUSCOLNW-UHFFFAOYSA-N	511.246	5.325	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	2775480	MUSRLJGAPTWXKT-XMMPIXPASA-N	510.974	5.474	30	50	KKEA	
N#C[C@H](c1cccc2ccccc12)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1	4546552	XYOADJBZBNEWND-LOYHVIPDSA-N	504.427	8.419	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	9600682	ZGWJWCBZEVBXQB-APNKWYJYSA-N	503.639	6.187	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(Br)cc2)nc1C	53306738	PVDVYESUWYMKMP-HXUWFJFHSA-N	571.449	5.491	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	60124179	MREGRWYAGQKWIQ-FAIXQHPJSA-N	667.137	12.671	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCC/C=C/CCCCCCCC	100166261	VADWJCAQSYMXGH-YAFCTCPESA-N	502.912	12.631	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100551066	RMQWLSHWSJRQQQ-UBOZLPQGSA-N	567.682	6.468	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(C)=O)NC(=O)CCCCCCCCCCCCCCC	147995035	GTKDLJSWDJGNFV-CDWGZVPOSA-N	636.015	10.483	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1	150384213	CDXRSUQFAPYXKQ-RZDMPUFOSA-N	652.641	6.380	30	50	KKEA	
O=C(N1CCN(C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)CC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	150391136	GPRBBZUZAZTBCN-OCAPTIKFSA-N	710.206	5.727	30	50	KKEA	
COc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC	245309970	GMRFUVVWFGGPMV-MSVKWORNSA-N	519.645	6.016	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)c(OC)c1OC	253399811	DHRXMDOCLXQIAQ-PMIGXTIBSA-N	511.530	5.261	30	50	KKEA	biogenic
COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)N(C)CC3)OCO2	253499826	OZJCHCMGKZJUAK-JQYNYZTESA-N	535.725	5.852	30	50	KKEA	biogenic
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@@]85O)[C@@H]4CC[C@]3(O)[C@]23O[C@@H]3[C@@H]1O	257452493	JDUWHZOLEDOQSR-PIAGVEOOSA-N	634.213	5.662	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5cc(OC)ccc5n(CC(C)C)c3=O)CC(=O)O4)C2=O)cc1	263585117	FGXVIBQRKDVLFF-WEPCQLIISA-N	551.595	5.732	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC	685933380	SSNIXBLJTLNQQJ-VSMMGTNQSA-N	829.345	16.537	30	50	KKEA	endogenous,in-man
COC(=O)C[C@H](C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1cccc(OC)c1OCCc1ccc(OC)cc1	888090146	FRLGGXQQXIFAEJ-NNUSUCFYSA-N	681.134	6.078	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	2060005208	BIMUIVYNCGZEDP-GJJFCDLGSA-N	775.253	15.200	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	666706	WDHNANILLFWOQP-UKJJDJLKSA-N	553.655	6.208	30	50	KKEA	
C=CCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC	2959394	UJXQAMYKEAINLB-UHFFFAOYSA-N	529.471	6.813	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C	5355334	BGRHDNBMPHXXDE-RUZDIDTESA-N	562.688	6.632	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccc(-c3ccccc3)cc2)[C@H](C(=O)C(F)(F)F)N2c3ccc(Cl)cc3C=C[C@H]21	17652361	SURRITGOIOIUCH-ISJGIBHGSA-N	503.911	6.540	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(Br)cc1	100673822	YAAKXSZWHXTNAS-DCEDVJGZSA-N	568.464	5.172	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1cccs1	100842508	INAKWCMQBPRSDX-FJWZAKCXSA-N	557.480	5.593	30	50	KKEA	
Cc1ccc(Nc2nc(N/N=C\c3cc([N+](=O)[O-])ccc3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	102777781	ULBZEZLGPGBMGB-FSGOGVSDSA-N	538.612	5.443	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C	118918088	JGUZEORGVGLUSD-BSQZNYRKSA-N	512.863	10.588	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(-c5ccccn5)n4)cc3)C[C@@H]1C)C2=O	888089819	KFFCUMFKMZGPDW-PEGYKEAPSA-N	557.994	5.123	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1COc1cc(F)ccc1[N+](=O)[O-]	667461	IVNGQQTZILYYOI-NDEPHWFRSA-N	558.566	5.323	30	50	KKEA	
O=[N+]([O-])c1cccc(NC(=S)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)c1	2856833	ZAUMDWOKABKPIK-UHFFFAOYSA-N	501.380	5.624	30	50	KKEA	
C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	2867017	DYNNBNGGABAJNU-UHFFFAOYSA-N	540.860	5.345	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1	9272249	HZDWISINCIUVRJ-NDEPHWFRSA-N	506.558	5.453	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9982744	ZKPAKYQCHFQRQW-AFMDSPMNSA-N	518.679	6.918	30	50	KKEA	
CCCCCCCCOc1c(OC)cc(/C=C/C(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1OC	14299981	YGEPYVAQKIHLFY-FYWRMAATSA-N	508.703	6.422	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547994	HKEGNEQQDFIFLJ-FNZWTVRRSA-N	503.524	6.101	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O	59835550	WDINUCGUCYAZPN-UULLZXFKSA-N	531.565	5.696	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1	97971009	CRQAANBNMAUONN-HKBQPEDESA-N	554.731	6.792	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(C)cc2)nc1C	100680019	OAKALDDLHSHELM-DEOSSOPVSA-N	546.645	6.065	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(Br)cc2)nc1C	100681029	HSBPHUYXEVTIDZ-HSZRJFAPSA-N	611.514	6.519	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1O)c1cccc(C(=O)O)c1	103001657	KKCWFAKLNYKZEC-UHFFFAOYSA-N	559.791	10.152	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1	150341873	GZMIZPXGSWXSQL-UHFFFAOYSA-N	662.937	10.339	30	50	KKEA	
COC(=O)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1	252695198	WFZXXMUJJKQVLZ-BZSJTRAMSA-N	535.681	5.241	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)c(OC)c1OC	263586858	YYEAZTNQKQJBNS-QRAWFLTRSA-N	525.513	5.023	30	50	KKEA	biogenic
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCCCCCCC)CCCCCCCCC(=O)O	575598481	FUMHQIYYIKZIBE-YHNXONRQSA-N	536.882	11.112	30	50	KKEA	in-vitro
O=C1CC[C@@H](N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1	1775953449	ZLGNYFOIDAVMHY-ZSNDSXCISA-N	889.812	6.742	30	50	KKEA	
C=CC[C@H](CC(C)C)C(=O)N1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl	1875295516	ZXXISGOOPPDUJD-ILBGXUMGSA-N	572.171	5.681	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cccc(Cl)c2)cc1OC	2883264	UQHBKEKIVCEODL-SMSORMJASA-N	543.063	6.666	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OC(C)=O	2925016	UENIFCVIKGRYMQ-RCRUUEGKSA-N	564.078	6.511	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC	8034928	MHFRGQHAERHWKZ-MHZLTWQESA-O	524.744	7.119	30	50	KKEA	investigational
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1	18180898	KNYOBDIQBQFVLJ-UKPGIYTDSA-N	526.633	6.331	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN	32793854	FHQVHHIBKUMWTI-JPPWSRCLSA-N	718.010	11.053	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	100503771	RDLSPOZZADEUJT-UHFFFAOYSA-N	508.916	12.272	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100553081	RAWDPXMZHWCKKX-HVIPQOSHSA-N	537.656	6.589	30	50	KKEA	
CCCCCCCC[C@H](O)c1ccc2c(c1)OCCOCCOc1ccc([C@H](O)CCCCCCCC)cc1OCCOCCO2	101011301	LRQDDDXIBBXZBZ-AQOUDTPCSA-N	644.890	8.517	30	50	KKEA	
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150453849	GKIJUJGYQGTAPL-KFLIVHAJSA-N	650.709	6.680	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	169683146	SRYLEGMTEXHHEF-SRPFZCJZSA-N	558.900	6.814	30	50	KKEA	
O=C1C[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253394748	AFXZNHGVWQAPOE-WVVPCBRLSA-N	520.537	5.893	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253502538	IGWBMSNTXOWCIT-FGSPAYDYSA-N	550.893	10.412	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	253533435	KQGBJEZYOYEOPW-MEDYVDKMSA-N	522.686	5.057	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Br)OCO3)cc1OC	717209	FXFVVTXYOXEOBY-WVDZOPJMSA-N	549.421	6.175	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(Cl)cc2Cl)cc1OC	863406	LMOVYNIAHXAJTM-MRDQGFSESA-N	530.448	6.324	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	1427282	VEMVMQGEMHQTFH-CLYVBNDRSA-N	500.620	5.766	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	8413452	LDMYPUOAPDOVQS-LJAQVGFWSA-N	523.633	5.912	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1C	9994089	KUXHZVGZUWOTPU-JOCHJYFZSA-N	518.591	5.203	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1	14134113	JKPGJADLVBQNSN-AWEZNQCLSA-N	519.852	5.346	30	50	KKEA	
C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)NC(C)(C)C4)c1ccc(Br)cc1	19771363	FOTFKFKRWWYBAK-XODNFHPESA-N	513.465	5.202	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1	59595939	OYOGYIPDHKETCV-ISTJGCCRSA-N	539.628	5.942	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	97968999	HWMFZFKWZUAYTD-PMERELPUSA-N	558.675	5.511	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	100076631	CIZHBHLDOQFAAS-BVZFJXPGSA-N	540.454	5.868	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC1=NCCS1)C(=O)C(O)=C3C(C)C)/C(=C/NC1=NCCS1)C(=O)C(O)=C2C(C)C	150473917	VWHSZZDXGHTBFJ-JZTLMNBPSA-N	686.856	6.464	30	50	KKEA	biogenic
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441005	AGIALSQRFZTBOP-LEGYJCIVSA-N	551.768	6.592	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253502102	BTKOBXLKOUNJAZ-GLVLACDFSA-N	602.900	9.270	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)/C(C)=C(\C)C(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@H](CCCCCCCC)CC[C@H]76)C5)CC[C@@]4(C)[C@H]3CC[C@@]12C	253505777	LMRLDJDATYPZAG-NMZFVCIESA-N	881.424	16.806	30	50	KKEA	
COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)cc(OC)c1OC	263585357	HTPBJWRGJYZCOD-AYUJEJKZSA-N	568.534	5.728	30	50	KKEA	biogenic
CN1/C(=C\C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)C(C)(C)c2ccccc21	1875352862	RWFXVNQDFRPSAO-KIKHOGTISA-N	506.602	5.035	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OC)c(Br)c2)cc1	861168	BRDGIIVAXMLQKB-VWLOTQADSA-N	540.454	5.814	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	2861401	OMUHYNYCFOMYLG-ZDUSSCGKSA-N	547.493	5.602	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@H]1c1ccc(OC)c(OC)c1	9043139	SKZVPBWBBAYSBV-WENCNXQZSA-N	517.025	6.668	30	50	KKEA	
CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3ccccc3)Nc3ccccc3)C2=O)cc1	100052227	PFDBTOQIEWWCSZ-SANMLTNESA-N	501.652	6.811	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100554392	OAKSUYZJRUMOEN-ZOYWYXQUSA-N	556.102	7.275	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)SC1=S	101128965	QWYWUSYCBTXEHP-LGUFXXKBSA-N	519.736	7.418	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)cc4)cc3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	150348423	OIFBKVXIEQLTRZ-WAJJMWJGSA-N	780.662	8.926	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1	150435675	HVHKVIAFIOCFPO-XSYNSRRPSA-N	648.737	7.232	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1	150476592	VUPPKRKZTNDVJT-SZYGQJGOSA-N	679.820	7.806	30	50	KKEA	
CC(=NOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1	245240488	WVTYTLRMKBCQLO-UHFFFAOYSA-N	658.325	9.060	30	50	KKEA	
CC(C)=CCC[C@@]1(C)C[C@H](O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	255964743	BLDWFKHVHHINGR-ZIAZGWQXSA-N	646.777	6.650	30	50	KKEA	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)OCC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCC[C@@H]3[C@H]2c2ccc(Cl)cc2)c1	2325704795	YMBJLQAREIUYAA-FTKQODMJSA-N	748.692	8.300	30	50	KKEA	
COc1ccc(CCN=C(NCc2cccc(N3C(=O)N[C@@](C)(C4CC4)C3=O)c2)N2CC[C@@H](c3cc(F)c(F)c(F)c3)C2)cc1	2325835813	VOIFXEBTLRWINW-NHOCJEJCSA-N	619.688	5.515	30	50	KKEA	
CC(C)NC(=O)[C@@H](c1nccc2cc(Cl)ccc12)N(C(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1ccccc1SCCC#N	2325850748	GUVRXRAJEKBGJU-HHUBTXSTSA-N	652.220	7.333	30	50	KKEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)c5c(Cl)cccc5Oc5ccc(F)c(Cl)c5)CC4)cccc3C2=O)C(=O)N1	2325898950	GGNVCZSKDBQTTQ-MHZLTWQESA-N	634.491	5.590	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1	8440241	JKLLWSGFDNBPBK-DSXODZLMSA-N	585.653	5.581	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)cc1	8444073	UCJLBPVQURQKIB-WOPWWUTRSA-N	554.687	7.193	30	50	KKEA	
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1	12376502	SHDDWEHFEITSNC-MSSAIVSKSA-N	515.969	6.015	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Br)c1	100077120	MMUCCILRDZSCPY-UQBPGWFLSA-N	560.941	6.760	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	101012012	CZLYRDVGVLEYOE-RRGQHJHPSA-N	518.844	5.321	30	50	KKEA	
CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	118913628	HODJWNWCVNUPAQ-XDOSKZMUSA-N	623.063	13.197	30	50	KKEA	endogenous,in-man
COc1ccc(CCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCc4ccc(OC)c(OC)c4)C(=O)C(O)=C5C(C)C)c(O)c32)cc1OC	150346438	KXCCPUJITGZBSJ-DQWRGTGXSA-N	845.002	8.778	30	50	KKEA	biogenic
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150453793	OFSFZJIZXPIFLN-XSYNSRRPSA-N	648.737	7.232	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463167	IDKBOMZMDYJKGY-QJGFIUGVSA-N	662.233	7.858	30	50	KKEA	
F[C@@H](OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	163816202	NOCLWIPRQIWFMR-JWQJQJPBSA-N	784.100	9.164	30	50	KKEA	
COc1cc(C(C2=C(O)CCCC2=O)=C2C(=O)CCCC2=O)cc(Cl)c1OCc1ccccc1Cl	220961737	CSAKDHGUEZUXKD-UHFFFAOYSA-N	515.389	6.222	30	50	KKEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCCCC/N=C/[C@]34CC[C@H](O)C[C@]3(O)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501950	SGEXZXVMJBVAKD-UEEJBVFGSA-N	875.157	5.724	30	50	KKEA	
CC(C)[C@@H]1C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253533513	LXJJPMRXQSENFL-PTDKSKDPSA-N	590.849	6.962	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)N2CCN(c3ccccc3O)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1848442711	GQQCDBVCYWZKJN-XIOAPVJNSA-N	693.149	5.035	30	50	KKEA	
CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	672195	VDEXYJKJBSNKFV-HPMVVLTCSA-N	531.656	7.340	30	50	KKEA	
C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1I	2086144	SSJCZDGYCOUGJN-UHFFFAOYSA-N	555.445	5.565	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OC	2755604	ZEYLULLNUYDEHA-OAQYLSRUSA-N	508.478	5.358	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Br)cc1	2926192	XTUMXOQPPWQDGX-MHECFPHRSA-N	530.846	5.654	30	50	KKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	5928515	IPAYMHJCVHENJW-CCLHPLFOSA-N	529.731	6.818	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1cccc(OC)c1	14944691	PTUJWBQBZIAJDM-JVAFGIKQSA-N	519.594	5.606	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(F)cc2)cc1OC	18058941	GFXKHJZEWASCCL-PLTNMMHCSA-N	544.579	5.608	30	50	KKEA	
CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	43242049	XNODZYPOIPVPRF-CGWDHHCXSA-N	596.890	7.061	30	50	KKEA	biogenic,in-vitro
CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@H]2C[C@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O	49823270	CEJAYJCUSZHYDS-ZGAWMTGXSA-N	730.983	12.078	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1C	97966741	ZSGRRMLUMLRIKX-SANMLTNESA-N	571.512	5.237	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C	100672412	SBIRVLAWUDOJPJ-HKBQPEDESA-N	568.670	5.653	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl	100701926	CAYQTYGNQIIRIQ-OAQYLSRUSA-N	553.984	7.395	30	50	KKEA	
COc1ccc(CN2C(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(Br)c3)S/C2=N/c2ccccc2)cc1	150345591	UDLBDHHXNBCAOJ-GXMXPRDMSA-N	632.330	6.488	30	50	KKEA	
CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)COCCOCC(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC	150353438	ZUONOYYCMQYKBW-UHFFFAOYSA-N	881.604	17.962	30	50	KKEA	
CCCCCCCCCCCCSC(=S)S[C@@H](C)C(=O)Oc1cc(OC(=O)[C@@H](C)SC(=S)SCCCCCCCCCCCC)cc(C(=O)O)c1	150369171	GOLRGLNMILBFFI-QRRGNZNSSA-N	819.321	13.317	30	50	KKEA	
Cc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)c(Cl)c1	150394318	BLSDPLQQVUKOGN-UHFFFAOYSA-N	654.832	7.834	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150463698	HZMUETVAUGBJME-DZTJFIFISA-N	648.206	7.612	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC	150463845	FWSCFIOLGYGWHX-HTDBSKDNSA-N	693.847	8.121	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F	230033920	OWQSYSUQJIASIT-NIJXNBFTSA-N	628.644	6.433	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c(OC)c1OC	253406892	JJVSDUQOSRRODQ-PMIGXTIBSA-N	512.514	5.197	30	50	KKEA	biogenic
CCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1	253609215	HODJWNWCVNUPAQ-ORFXUXMASA-N	623.063	13.197	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccc2c(c1)CCN2C(C)=O)N(C)CC4	263585442	IQEWPBRQJDJKPB-UHFFFAOYSA-N	566.654	5.648	30	50	KKEA	biogenic
CCN(CC)[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccc(C(C)C)cc1	1857799896	LVFIZAYHOJHBJP-VWLOTQADSA-N	509.676	5.082	30	50	KKEA	
COc1ccccc1CNC(=O)[C@H](c1ccc(C(C)(C)C)s1)N(Cc1cncnc1)C(=O)C#CC1CCC1	2325838924	CUWIJKPJRLIBAJ-NDEPHWFRSA-N	530.694	5.034	30	50	KKEA	
N#Cc1ccc(N2CCC[C@@H](NC(=O)Nc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)C2)c(F)c1	2325877965	ABEHBERZYDTFSJ-JOCHJYFZSA-N	540.521	6.151	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2ccc(C)cc2)nc1C	631098	DBZFYQVBOOYEKY-JOCHJYFZSA-N	520.607	5.427	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	689603	IVDAAGASUPHWJY-XMMPIXPASA-N	544.570	5.974	30	50	KKEA	
N#Cc1ccsc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1	1772354	ZELJJMUHQGJOMB-UHFFFAOYSA-N	500.630	5.778	30	50	KKEA	
C=CCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(C(=O)OC)c(Br)cc3n2C)n1	6385978	HCZOSJPOSHDLIU-UHFFFAOYSA-N	528.428	5.192	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c1	8846429	ZIZNRDRXYNZBRS-JOCHJYFZSA-N	512.787	6.202	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F	16731120	QAQSTTFSUHNLSL-MUUNZHRXSA-N	508.549	5.887	30	50	KKEA	
CCCCC/C=C\C=C1\C(=O)C=C[C@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	64857611	NOEWVZWKWVGZJG-LXSHVYLZSA-N	626.908	6.050	30	50	KKEA	in-vitro
COP(=O)(OC)[C@@H](NS(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	100301187	VTCTWFQCPOCTDX-SNVBAGLBSA-N	579.296	5.219	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(Br)cc2)cc1	100679379	FJUVDQTVLAARHY-QFIPXVFZSA-N	599.503	6.353	30	50	KKEA	
Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CC/N=C(/c1ccc(Cl)cc1)C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O	150348882	OMRGHJLAKQRYQD-AVRJXOLHSA-N	681.192	8.557	30	50	KKEA	
Cc1ccc(Nc2nc(N/N=C\n3cc(Cc4ccc(Cl)cc4Cl)c4ccccc43)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1	150507073	TUMLTQKCBXMBMK-RSEYIHLLSA-N	675.668	9.139	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	253533242	DUFLDRKJKWPJLH-AAXZVQRCSA-N	570.771	5.692	30	50	KKEA	biogenic
CCCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	1772492823	WIPPTICENYTRHP-VXWMKPADSA-N	633.014	12.383	30	50	KKEA	
C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)c1	1875295408	XGTYXAOPETUZOP-SQHAQQRYSA-N	681.683	6.249	30	50	KKEA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(I)c2)C2=C(CC(C)(C)CC2=O)N1	2024281	IOUOXCTVEMOIEJ-HSZRJFAPSA-N	527.402	5.639	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	2757443	HDNIWHVYPINMOG-WTYVLRPYSA-N	506.042	6.586	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2757886	TVDMOJUSJNCZDC-MUAVYFROSA-N	524.573	5.579	30	50	KKEA	
Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(C(=O)NO)c1	3924227	FARMEEAGJWMFSZ-UHFFFAOYSA-N	613.692	5.373	30	50	KKEA	in-vitro
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cccc(OC)c1	14944733	NUIKJYLRGYAXQU-LOYIFYEOSA-N	519.594	5.606	30	50	KKEA	
CCCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C#N)c2)c(O)c1	98050361	CHOPPMMJIORSTQ-YTTGMZPUSA-N	633.233	9.513	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)c(C)c2)SC1=S	100871836	VYDSIBJKLVJALD-BRPDVVIDSA-N	561.817	8.444	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	102298357	NITOKQXPLQLVTJ-VAMRJTSQSA-N	587.607	7.113	30	50	KKEA	
COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1	103616604	RYJLVSIPISGUEB-QGZVFWFLSA-N	539.360	7.404	30	50	KKEA	
Cc1cc(C(=C2C=CC(=Nc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)c(S(=O)(=O)O)cc1N	150639697	KRXHEIDZYPPNQW-UHFFFAOYSA-N	693.781	5.762	30	50	KKEA	
COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1	217972483	URLBXFGVRDOHHL-PFQJNYNCSA-N	519.553	5.769	30	50	KKEA	biogenic
C=CCOc1ccc([C@]2(O)NC(=O)N[C@H](c3ccc(-c4cccc(Cl)c4Cl)o3)[C@]2(O)C(F)(F)F)cc1	252515901	OJSSTAMJXQUXKD-YMPZKCBVSA-N	543.325	5.311	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@@H]3CC[C@]12C	253530390	YNHQSVAFFONAPB-GRBIBBJISA-N	548.896	10.444	30	50	KKEA	biogenic
COc1ccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]4(C)Oc5c(C)c(OC(=O)c6ccc(OC)cc6)c(c(c5C4=O)C2=O)C3=O)cc1	254866153	ALZRSAKATFSTFP-ATNMYFNBSA-N	951.035	6.601	30	50	KKEA	biogenic
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	261495336	BSNJSZUDOMPYIR-VRGPAAIKSA-N	835.066	8.057	30	50	KKEA	endogenous,in-man
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1	720347	OVJISNFBOFEAQE-QHCPKHFHSA-N	536.378	5.336	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2758313	SVCBOIXULVRIHT-IIMAJNMQSA-N	576.476	6.870	30	50	KKEA	
COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	2909846	RAGIHZKBHTUTIA-WJOKGBTCSA-N	588.582	8.877	30	50	KKEA	
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)[C@@H](F)C(F)(F)F)cc1Cl	17653974	PWPJGUXAGUPAHP-AWEZNQCLSA-N	511.152	6.106	30	50	KKEA	biogenic,world
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C	98050336	JFNAWINUBDSSKT-XMMPIXPASA-N	546.645	6.018	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	100871321	BAOGLKDXFIPCMX-IZHYLOQSSA-N	537.707	5.612	30	50	KKEA	
C=C([C@H]1C[C@@H](C[C@H](C)CC/C=C(\C)COCc2ccc(OC)cc2)OC1=O)[Sn](C)(C)C	169832333	WISNYOOQFRHHPM-KHQAOMCVSA-N	535.313	6.330	30	50	KKEA	
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C	257347572	LKBMNSVERNPXCG-BAZAAQRVSA-N	558.781	6.496	30	50	KKEA	
Cc1cc(-c2cc(C)c(NC(=O)C[N+]3(C)CCCCC3)c(C)c2)cc(C)c1NC(=O)C[N+]1(C)CCCCC1	670426387	QNNUCFVQZNVSNT-UHFFFAOYSA-P	520.762	5.725	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C	1500976991	FTQDJVZNPJRVPG-FPLJWKQTSA-N	512.731	6.983	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	666864	VORFRMQJWVHXOW-AYWVHJORSA-N	509.602	5.548	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	861313	KHQUNXVLPVWIQM-SMSORMJASA-N	574.073	6.210	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccc(OC)c(OC)c2)cc1	1303163	LYYYXIWLMVGEQO-WHLCRQNOSA-N	552.549	6.175	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	1425562	LTEHNDVSJMKXCI-CTUHWIOQSA-N	523.651	5.251	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2scc(-c3ccccc3)c2c1=O	1896073	MHNDXISXASKCOJ-UHFFFAOYSA-N	501.555	6.061	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nc2scc(-c3ccc(OC)cc3)c2c1=O	2083451	IFLUYLGYCMAMIV-UHFFFAOYSA-N	599.734	6.489	30	50	KKEA	
COC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F	2191790	OYCIWYKVZVMBSR-JBEBIEQOSA-N	523.577	5.053	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	2757361	XBFRAEIYRPJVJA-JHOBJCJYSA-N	525.601	5.385	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	2776376	CYSLICZRWGFRAB-GKVSMKOHSA-N	574.899	6.522	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(C)cc1)C(=O)C[C@H]2c1ccc(F)cc1	12413026	AQGPFKXVTQFWOQ-XXAUWVGASA-N	503.595	5.906	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1	12416277	YVQKVLFLQHQBKL-SOKVYYICSA-N	518.610	5.905	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O	19770388	WTRIZCBHQDHDGU-SSVXIMEWSA-N	505.611	5.503	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100557289	VJUKUZJRVPGNJL-CBZJRKILSA-N	540.443	6.570	30	50	KKEA	
N/C(Nc1cccc2ccccc12)=[S+]\C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1	104263956	KOAGXOPMIAVTCG-SXBRIOAWSA-N	570.438	6.020	30	50	KKEA	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150344356	ZTSDOGSKTICNPQ-UHFFFAOYSA-N	914.134	10.798	30	50	KKEA	
CCN(CC)c1ccc2c(c1)OC(C(C)(C)C)=C/C2=C\C=C\C=C\C1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2[C@]1(C)CCCC(=O)ON1C(=O)CCC1=O	150351541	IVRJBOUZBBVMCD-WBCKFURZSA-O	839.022	6.710	30	50	KKEA	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150463515	KLHFHAIGLXADFB-DNNDWWBDSA-N	645.778	7.344	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)c(Cl)c4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254485092	DSXDISLVSNGDAA-LBOAHQAISA-N	953.482	7.854	30	50	KKEA	biogenic
CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)NC[C@H](O)CCCCCCCCCCCCCCC	504528930	LBLLNJQTYVMCAN-PESHEJLBSA-N	620.104	13.323	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc(OC)c2OC)cc1	801110	SADVFWXDYIBPGF-WBBHLRKXSA-N	553.655	5.860	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cnc3ccccc3n2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	1088155	GTKUNYWYUIXHJZ-URAOTHONSA-N	501.590	5.334	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OCc1cccc(F)c1	2743602	XGEYUAFDWGSXEH-DEOSSOPVSA-N	528.418	5.944	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2758270	BCIBLFMPZLRZHO-UCGGBYDDSA-N	521.657	6.826	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	2771765	IZBJYMSIRNXXOS-CLOONOSVSA-N	527.042	5.906	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2[N+](=O)[O-])c1	8450282	YIVKNYGSDRLGHB-JYJPFYCCSA-N	640.689	5.896	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	25783437	ALJLZIGQSGGHEM-XHCCPWGMSA-N	518.444	6.697	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2Cl)cc1	33354693	KTDIKEKGDOVVHM-IJAHGLKVSA-N	619.161	8.639	30	50	KKEA	
C/C(=N\Nc1cc(C)nc(-c2cc(Br)cc(Br)c2O)n1)c1cccc([N+](=O)[O-])c1	59640887	JYXVUQARGKGDNQ-BHGWPJFGSA-N	521.169	5.427	30	50	KKEA	
CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC	59660491	LKVHMIDEEJWEAI-UHFFFAOYSA-N	579.119	14.366	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC[C@H](CC(=O)NC1=NN(c2ccccc2)C(=O)C1)C(=O)O	100725386	SUQOUTWTBDDPGD-AREMUKBSSA-N	527.750	7.596	30	50	KKEA	
O=C1CCCC2=C1[C@@H](c1ccc([C@@H]3C4=C(CCCC4=O)Nc4nc(SCc5ccccn5)nn43)cc1)n1nc(SCc3ccccn3)nc1N2	150388992	FSQVOXRCRWAEJV-ROJLCIKYSA-N	700.854	6.288	30	50	KKEA	
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1OCCc1ccc2c(c1)CCO2	253401416	FPDZGGFAABJODT-OCHQUJFWSA-N	650.680	6.335	30	50	KKEA	biogenic
CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	253506183	QSVWZQPYLRJDCO-LLKCGZCOSA-N	602.740	5.949	30	50	KKEA	
COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3OC)C5=O)cc2c1	263586243	RQCFYJFELVORJJ-HTAGGTJDSA-N	555.539	5.032	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C=C/c2ccc3ccccc3[n+]2CCCCCCCCCCCCCCCCCC)C=Cc2ccccc21	685944669	RQTZJEQAZYEHJT-UHFFFAOYSA-N	828.391	18.637	30	50	KKEA	
COc1ccc2[nH]cc(CCNC(=O)C[C@@H](C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c3cc(OC)c(OC)c(OC)c3)c2c1	1848443210	YYIGOAOTYDYANW-LKOZXFNASA-N	749.213	6.141	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	4067425	IZMCAKRLTWYODX-DEOSSOPVSA-N	540.454	5.901	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC	8860533	PORPENFLTBBHSG-MGBGTMOVSA-N	648.903	10.513	30	50	KKEA	endogenous,in-man
CC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	13896656	DZXBQQYIDKDCJB-RMLRFSFXSA-N	510.535	5.140	30	50	KKEA	
Cc1ccc2c(c1)/C(=N\Nc1nc(C)c(C(=O)Nc3cccc([N+](=O)[O-])c3)s1)C[C@H](c1ccccc1)O2	34106278	NDUFJNXLMGWOEZ-ZXCHFASESA-N	513.579	6.260	30	50	KKEA	
C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CC[C@H]2C)OCCC[C@H]3C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O	85601555	CLBIEZBAENPDFY-HNXGFDTJSA-N	819.042	5.460	30	50	KKEA	biogenic,in-vitro
Oc1ccccc1/C(=N\CCCN(CCC/N=C(/c1ccccc1)c1ccccc1O)CCC/N=C(\c1ccccc1)c1ccccc1O)c1ccccc1	97943413	TXWXBHOXYWGUMY-GZWVAELSSA-N	728.937	9.188	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150470493	SHOWNIFECWAEIA-DFXXOVSGSA-N	664.205	7.450	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150481849	RDXQCQHTUDZAKI-UUALVTFQSA-N	633.723	6.546	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCOc1ccc(C(=O)NCCNC(=O)[C@@H](CCCN(CCCN)CCCN)NCCCN)cc1OCCCCCCCC/C=C\CCCCCCCC	195838142	DBQMYYNZVOQICL-XFXRGYTQSA-N	982.582	12.452	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	198265204	DPGSXRFXXINSBQ-QYFPMEDBSA-N	780.170	9.214	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1CC=C2CC[C@@H]([C@@H](OCc3ccc(OC)cc3)C(=O)[C@H]1C)C2(C)C	1501071677	KCVFDVJMDYGMBE-IXCFEGLZSA-N	789.022	10.129	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O	1182247	BSKBNXHQNOUPBV-MRDQGFSESA-N	505.412	6.533	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC	2757965	NNIVVZZCNIJWNM-RXFWQSSRSA-N	507.652	5.362	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4067505	QFFUMWYJDFGFQK-WNSKOXEYSA-N	546.845	5.741	30	50	KKEA	biogenic,in-vitro
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1	8431126	QKCSXRVQBKKBGD-RSORRPJOSA-N	756.318	9.249	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(CC)cc2)nc1C	16730513	HAABLHNHMXQWQZ-QFIPXVFZSA-N	520.582	5.587	30	50	KKEA	
CCCCC[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100719388	URGZDZHNZBWSBI-ZETCQYMHSA-N	511.269	6.446	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)[C@H]1c1ccccc1	101055243	NSSMEGKABSENDU-LCTXSJEWSA-N	574.272	7.769	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	150343793	UGXMIJNTDRLPDS-ODNBOWEJSA-N	754.238	14.549	30	50	KKEA	
O=C(/C=C/c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(/C=C/C(=O)c6ccccc6)c5)cc4C3=O)cc2)c1)c1ccccc1	150349046	SJOOTSDVAVWWKD-RPCRKUJJSA-N	721.769	8.784	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccccc5)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150352250	INUFZOANRLMUCW-SDNJGBRXSA-N	887.975	8.818	30	50	KKEA	
O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Br)cc3)N2C=C1)c1ccccc1	150425018	YDJOWIQXOSTFFE-POTDNYQPSA-N	622.302	6.134	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1ccccc1-c1ccccc1	169818430	KBAYIPOZFAFKPW-UHFFFAOYSA-N	857.610	21.453	30	50	KKEA	
O=C1C[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1	253394744	AFXZNHGVWQAPOE-VNIQIGACSA-N	520.537	5.893	30	50	KKEA	biogenic
COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	647421	YTKRRPVCSQNFCK-KMRXNPHXSA-N	501.623	5.941	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	8836072	PZTHWWNFOCMJKQ-AREMUKBSSA-N	527.061	5.128	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCCN	85581382	XYYHNDVKALDFHQ-OXHZBIAZSA-N	792.092	12.273	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	97977069	MKTCAQVXNLSYSS-NRFANRHFSA-N	587.883	8.249	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)ccc1OCc1ccccc1	150435474	WCLVVDIDEIZFQI-GKYPKFCBSA-N	705.858	8.066	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC	169816857	NNFHZTDPVFWTBK-UHFFFAOYSA-N	705.414	19.119	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1	253406876	JJSVMLBUBJEKGD-DEOSSOPVSA-N	547.047	7.999	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	253609521	XHRPOTDGOASDJS-ZSCZKCJBSA-N	653.133	14.201	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772491533	KGBLDQMBZWQJJO-YQEXARQFSA-N	506.687	5.592	30	50	KKEA	
NC(=O)c1cc(-c2cs/c(=N\CCc3ccc(Cl)cc3Cl)n2/N=C/c2cnn(-c3ccc(F)cc3)c2)ccc1O	1875320249	MLNFEAVQVJKCAO-LXUMUZQXSA-N	595.487	5.678	30	50	KKEA	
C#CCOc1ccc(Br)cc1[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc(Cl)cc1	2747145	ROCZQUAZYDTKAH-QFIPXVFZSA-N	510.775	5.026	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757995	SFCJLMDAEKOYNC-PIIWDFAUSA-N	582.911	7.631	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	2925333	UURWFLLNHCITPQ-KBMIEXCESA-N	510.974	5.190	30	50	KKEA	
CCOc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(OC)cc3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	8444113	HWUCENKIUWAWJC-QCBOHVIISA-N	544.651	7.308	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	8984856	KVVRYFBNEFHCHB-PIIWDFAUSA-N	522.041	6.292	30	50	KKEA	
CCCCCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)CCCCCCCCCCC)cc2)cc1	80675860	NKRZRQKAJZGOST-UHFFFAOYSA-N	592.905	11.665	30	50	KKEA	
CCCCCCCCCC[C@H](Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	150639883	CRIULWWTGYTBNW-BHVANESWSA-N	693.262	9.577	30	50	KKEA	
COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(Br)cc5c3OCOC5)CC(=O)O4)C2=O)cc1	217612583	ASDJEMNJUNRMLE-XZJGECCCSA-N	535.346	5.381	30	50	KKEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C	252695375	ZATVJUKEEGPYDP-GMOMCCGXSA-N	529.677	5.252	30	50	KKEA	biogenic
Cc1cc(C(C)(C)C)cc(C)c1CCN=C(NCc1ccc(F)cc1)NC[C@H](c1c(F)cccc1F)N1C[C@H](C)O[C@@H](C)C1	2325830153	AQTVMYXOQVEBSD-RROHFTNDSA-N	608.793	7.147	30	50	KKEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)c5c(F)cccc5Sc5ccc(Cl)cc5)CC4)cccc3C2=O)C(=O)N1	2325899124	PRNYBLGMIOTTAK-HHHXNRCGSA-N	616.114	5.295	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(-c3ccccc3)c2c1=O	947670	ZAUFRANFDGHGGM-UHFFFAOYSA-N	557.701	5.148	30	50	KKEA	
COc1cc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)cc(OC)c1OC	1218582	UYTRWBDFPMHRKY-NDEPHWFRSA-N	547.051	6.823	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1	5357377	RSFDOCJTSCUAEZ-DEOSSOPVSA-N	546.645	6.018	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc3ccccc3n2)cc1	8427525	RJBNLKOTFOUXMI-MJVKXCJRSA-N	524.664	8.634	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)cc1	8444074	UCJLBPVQURQKIB-YUYWZBKDSA-N	554.687	7.193	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCCC)c(OC)c1	9246272	VSDAHFVVICLRCL-ZTOMLWHTSA-N	519.638	5.807	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCC[N+](C)(C)C	32839004	IQGPMZRCLCCXAG-RUZDIDTESA-O	524.700	5.992	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)NC(=O)CCCCCCCCCCC	85587888	FWVDYZZBQLRRDU-QDCHUWSPSA-N	724.011	5.654	30	50	KKEA	endogenous,in-man
COC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	95682028	POFXNOHVAKKASZ-OTWZMJIISA-N	676.116	6.870	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC	100034606	RGROBSGNJZWWRZ-DHUJRADRSA-N	596.978	11.177	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150445394	YYLBGXYSIQNAHO-TXTDGAROSA-N	658.729	6.168	30	50	KKEA	
CCCCCCCCCCCCCCCCCC[Si](CCCCCCCCCCCCCCCCCC)(c1ccccc1)c1ccccc1	169816674	OQXQPNVPQRXIDL-UHFFFAOYSA-N	689.286	15.773	30	50	KKEA	
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	239235339	VULGWCJDPOCGAQ-NSLQWWKHSA-N	568.066	5.537	30	50	KKEA	
COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@@H]4C(=O)C[C@]3(C)C2=O)cc1	257349053	LEIIVFATEXFRNO-AYLTZFKYSA-N	576.755	6.562	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2cccc(OC)c2OC)cc1	1074664	BLRALXGGQVFQMF-NGOKVRLYSA-N	545.657	5.879	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460980	MNRABOZNVIBHCU-UKPGIYTDSA-N	570.642	5.427	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1OC	2542953	PSIKYOUODQMBFA-LGJNPRDNSA-N	548.846	5.659	30	50	KKEA	
CCCCCCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21	2597787	ZGSFTUCVLVEPSB-UHFFFAOYSA-N	504.439	6.846	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cc(OC)c(OC)cc2OC)cc1	2844237	OUTPTHYTWLWKMT-KEEVHDRGSA-N	559.615	5.419	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	2925605	MXISCYOVXLPUPA-HRFSGMKKSA-N	521.635	5.082	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)sc2c1CCCC2	19858033	ZPPWTXRFDNPDNM-HSZRJFAPSA-N	504.652	5.656	30	50	KKEA	
Brc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(Br)s4)cccc23)s1	22339276	HYLIBLGHYZRRDZ-ASIDMNOUSA-N	504.272	7.989	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1	59630734	MGAZXORTYMHLRE-INIZCTEOSA-N	562.921	5.719	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1	100673979	GFPALQJHYIMBPL-GVXSCFBNSA-N	568.464	5.172	30	50	KKEA	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OC)c1OCc1ccc(I)cc1	150387891	VZHXMTBAONQWJH-DICXZTSXSA-N	698.535	6.054	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12	229922145	HKOTWZKSAOCKEN-HWOSSFNRSA-N	582.863	8.748	30	50	KKEA	biogenic
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(OCc4nccn4C)cc2)CC(=O)O3)C1=O	263585441	INVOBXJQXRQFFE-OOEUXUOGSA-N	508.530	5.065	30	50	KKEA	biogenic
CSc1ccc([C@H](CNC(=NCCSc2ccc(Cl)cc2)N2CCO[C@H](c3noc(-c4ccccc4)n3)C2)N2CCc3sccc3C2)cc1	2325835204	GZHKBGZVIDBOJG-LQJZCPKCSA-N	731.413	8.084	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	16731019	TVEHBOBGQAUHIK-SANMLTNESA-N	512.622	5.323	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037726	HMGRBYFAVRKIJP-NMNUPHIUSA-N	511.615	5.381	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	59706356	UWMCGBAKKJNBSY-QXNWPYRLSA-N	553.655	5.860	30	50	KKEA	
OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	60272319	CQOQAOKSHAECHG-UHFFFAOYSA-N	554.240	7.121	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	100650401	VQBYMPCRZKJEDF-QHCPKHFHSA-N	556.457	5.113	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	100680288	LQDUCKHNDXZFAF-VWLOTQADSA-N	576.715	6.888	30	50	KKEA	
CCCCCCCCCCCCCC(=O)OC[C@@H](CN(C)C)OC(=O)CCCCCCCCCCCCC	115116913	QUQHEMSUWCJRBP-WJOKGBTCSA-N	539.886	9.405	30	50	KKEA	
O=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Br)cc3)cc2)c([N+](=O)[O-])c1	150348470	IRTYNBLEICJIMU-KWSSJOFQSA-N	727.365	9.059	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1I	157433758	XCTRDSDCLNGCQB-LWUPDDLQSA-N	734.422	6.154	30	50	KKEA	
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@@H]1N2C(=O)c1ccc(F)cc1	245263608	AZYVKUFRFDZGKF-GAGUDIQESA-N	512.432	6.287	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CON=C2C=C3CC[C@@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)(c2ccccc2)CCO1	253534005	VZPAJJOLRAYDSO-CWGDRBFISA-N	576.822	6.716	30	50	KKEA	biogenic
N#Cc1cccc(N(Cc2ccc(Cl)cc2)C(=O)N2CCc3c(Br)ccc(Cl)c3C2)c1	1875346680	LLPPEIHGIWLONL-UHFFFAOYSA-N	515.238	6.812	30	50	KKEA	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n2)c(OC)c1	663812	GKKKXIIETPGJQE-UHFFFAOYSA-N	573.593	5.350	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(C)ccc2C)cc1OC	1461000	XPKNBMLHBJAPMX-QNLPTKCRSA-N	536.672	6.629	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nc2sc3c(c2c1=O)CCCC3	2396288	DVDIISYNXPGQFA-UHFFFAOYSA-N	526.428	5.294	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	2757358	XBFRAEIYRPJVJA-WVXBCFDCSA-N	525.601	5.385	30	50	KKEA	
O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2	8444125	JEEHTRCHNXMPPE-BFXRBFBZSA-N	576.696	8.480	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	8780641	FFADTWNXPGLRJO-JIPXPUAJSA-N	507.652	5.449	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1	25584550	UNVQPLFFLKMJEK-VWLOTQADSA-N	524.455	6.195	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl	100701582	DFZFMALKTHJEQO-NRFANRHFSA-N	526.977	7.626	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl	100726868	ZLAGRXKNPOPGMR-QHCPKHFHSA-N	605.931	9.574	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1	100742884	FKMVNGGTZYPXMT-UHFFFAOYSA-N	604.501	6.004	30	50	KKEA	
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CCCC)c3ccc(Br)cc32)SC1=S	100872501	UUEHYTJQJGSVQK-VXPUYCOJSA-N	509.535	6.528	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC	150343259	IDGUCWCSGWRLPK-LLPUSWRMSA-N	963.564	17.897	30	50	KKEA	in-man
FC(F)(F)c1cc(Oc2cc(Oc3ccc(Cl)c(C(F)(F)F)c3)nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2)ccc1Cl	150366916	DSJVVKSKSNENBN-UHFFFAOYSA-N	663.707	10.870	30	50	KKEA	
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O/N=c2/oc3cc4c(cc3c3c2CCCC3)CCC2(CCCCC2)O4)cc1	150400267	XRXBREPYXQLUCB-OTRMGHKVSA-N	640.802	6.597	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	150432757	WHMAPQRSNPEHTO-SANMLTNESA-N	638.739	6.252	30	50	KKEA	
O=P(c1ccccc1)([C@@H]1OB(c2ccccc2)Oc2ccccc21)[C@@H]1OB(c2ccccc2)Oc2ccccc21	195819463	KLGUKOVEQCBAOX-ACHIHNKUSA-N	542.145	5.681	30	50	KKEA	
Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1ccc2c(c1)[C@@H](C)CC(C)(C)N2Cc1ccccc1	226073974	QZKNNPILDJKWMA-IRCRTQETSA-N	592.787	9.053	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253503506	QLSKKZPCPDCUDT-DHGKGSFWSA-N	573.734	5.820	30	50	KKEA	
COc1cc([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595805	BBFZOTQBJKSGLS-FANKHZBVSA-N	690.149	5.606	30	50	KKEA	biogenic
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3Cl)s1)C(=O)C[C@@H]2c1ccccc1	1423060	AHLXDZYIOGMAPN-GOSISDBHSA-N	510.084	6.648	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2757485	QCCGSQLLNXUWSL-MHECFPHRSA-N	514.847	6.416	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(-c3ccccc3)cc2)cc1OC	4081908	BIWHAUPKAKGOMQ-OGVWKLGRSA-N	502.614	7.350	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	9041987	KATBLFBQKURWFP-NDEPHWFRSA-N	520.714	6.392	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2)cc1OC	9598299	QXNMNRVRAAINPM-DJUQAAIZSA-N	508.618	6.013	30	50	KKEA	
O=[N+]([O-])c1cc(Cl)c(Cl)c(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1	16671635	VRYWZAWAFCHOFW-BRJLIKDPSA-N	505.341	5.406	30	50	KKEA	
COc1cc(Br)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	100559726	ZMEQXLUJCKPEBE-IPBJYNAHSA-N	602.525	6.614	30	50	KKEA	
CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1	101017705	OVJUSKNMYUFFOB-UHFFFAOYSA-N	581.908	9.493	30	50	KKEA	
N#Cc1c(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)nn(-c2ccc(Cl)cc2Cl)c1Oc1ccc(Cl)cn1	101174877	RPFWJOYRJKWIOD-ZJNRKIDTSA-N	502.789	5.810	30	50	KKEA	
Cc1nc(NC(=S)NC(=O)c2ccc(Cl)cc2)sc1C(/C=C/c1ccc(Cl)cc1)=N/NC(N)=S	102308400	UARWEWAHIILMTM-NHJVLHDYSA-N	549.534	5.136	30	50	KKEA	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)O)C4=O)C3=O	109562168	GEZHEQNLKAOMCA-XLOSFIAVSA-N	628.762	7.239	30	50	KKEA	biogenic
CCCCCCCCCCCCCC(=O)OC[C@H](CN(C)C)OC(=O)CCCCCCCCCCCCC	115116915	QUQHEMSUWCJRBP-HKBQPEDESA-N	539.886	9.405	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	150401812	AZTCAAOHYBENOV-MUUNZHRXSA-N	625.703	7.553	30	50	KKEA	
Oc1c(Br)cc(Br)cc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl	239165116	NLUPWCBZHLVZQB-UHFFFAOYSA-N	523.037	5.653	30	50	KKEA	
COC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc3ccccc3c2)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccc(Cl)c(Cl)c1	245228682	CEZWFUSDFUFGIB-BXOUZNOYSA-N	753.509	10.948	30	50	KKEA	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccc([C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@H]3C=C)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12	250447737	QUIOWIWSMQWLNP-FIROBRIFSA-N	821.034	9.632	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	253522771	QUVDNQFOKKUKAA-NOAJANCGSA-N	584.838	7.984	30	50	KKEA	biogenic
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nn3C(C)C)cc1OC	824603015	USQVQWFHGOATIB-PZIAGZOVSA-N	610.063	5.292	30	50	KKEA	biogenic
C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)c1	1875295406	XGTYXAOPETUZOP-RPLLCQBOSA-N	681.683	6.249	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Br)OCO3)cc1OC	717207	FXFVVTXYOXEOBY-DEXQXJORSA-N	549.421	6.175	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cccc(O)c2)cc1OC	1461097	NADGNSLHBJOUAD-RCRUUEGKSA-N	524.617	5.718	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2	2774625	XQNJTGVIKZTDHF-WXTAPIANSA-N	554.437	5.119	30	50	KKEA	
C=CCn1c(SCC(=O)c2ccc(Oc3ccccc3)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O	3267820	UOTQXNKLHDZSGF-UHFFFAOYSA-N	528.630	7.217	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2)nc1C	5355809	IKOCUOUMZXEMND-AREMUKBSSA-N	568.651	6.299	30	50	KKEA	
N#Cc1c(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2	22204332	SAMARFHZEGYCIT-VYENPZKTSA-N	513.903	5.311	30	50	KKEA	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)ccc1OCc1ccccc1	97969538	QXGMBVKEQSYXEV-LJAQVGFWSA-N	605.529	5.637	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100557281	LIBSZQHKIMAKRV-BTYSJIOQSA-N	543.019	6.396	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2cccc(Br)c2)nc1C	100681036	UHKWSULGAOLKKC-HSZRJFAPSA-N	611.514	6.519	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S	100870823	PQUVJBQLPMDNRC-VHXPQNKSSA-N	507.681	5.522	30	50	KKEA	
CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)NC3=Nc4[nH]c5ccccc5c4[C@@H](c4ccccc4)N3)cc2)cc1	104919852	AHKVSCWYUFMCSF-XIOXGIFKSA-N	548.672	5.643	30	50	KKEA	
C=CCO[C@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)nc1=O	150388081	BKVVBCGLSZCQGE-KJVZSNGZSA-N	775.899	6.414	30	50	KKEA	
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl	150494159	SNZKXROYLGSZTB-ADNFFOSISA-N	825.208	10.556	30	50	KKEA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccc(OC)c(OC)c2)n(C)c2ccc(S(=O)(=O)O)cc12	150591456	OJRFYUBLTOGNAI-WUZYOQQESA-N	677.930	7.326	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)N5CCCCCC5)CC[C@@]4(C)CC[C@]23C)C1(C)C	252428100	PWBAWFYUOJVDSJ-HZMWODFTSA-N	593.893	8.301	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)Oc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	409414597	XVECFOKIKQREAO-OGECSILOSA-N	522.839	10.617	30	50	KKEA	
O=C1CCCN1Cc1ccc(CN=C(NCc2ccc(Br)cc2)NCc2ccc(F)c(Br)c2)cc1	2325830506	KMFUHADHZXKCNJ-UHFFFAOYSA-N	602.346	5.909	30	50	KKEA	
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1	2867097	RSLSBBNXAUPABI-UHFFFAOYSA-N	534.867	5.100	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	5357006	SZCRBHAESOYHCM-QHCPKHFHSA-N	561.015	6.467	30	50	KKEA	
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	8444065	VDEXYJKJBSNKFV-OGVWKLGRSA-N	531.656	7.340	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl	100726855	RBTNZXSJNXNVHT-RUZDIDTESA-N	595.077	8.053	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	150343550	PJHDLKOEJMDTBE-YWDBEOBSSA-N	883.437	17.873	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)O)cc1	150398250	ULTXWIVRRSDWDO-LBLSPRKJSA-N	754.972	10.089	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1	150486608	IIGAALXFVCEBDG-WGGXKBPPSA-N	643.787	7.105	30	50	KKEA	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCCC)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441374	SOOCNOSNEVGYEV-ICXDQQHISA-N	537.741	6.202	30	50	KKEA	
O=C1C[C@@H](c2ccccc2Br)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	252496572	PLXLNUNRZGIZMS-GPMKDSKKSA-N	501.254	5.924	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O	861262	LJODMNJPEYYMHO-QRRWFCJLSA-N	595.692	6.167	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F	2872158	SXQFLFJTDKXVJD-QFIPXVFZSA-N	515.315	5.303	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccc(Cl)cc2)cc1OC	18172528	AVAHFWFFLUFJHE-AFJIDDCJSA-N	502.998	6.278	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Br)cc2)nc1C	53306736	PVDVYESUWYMKMP-FQEVSTJZSA-N	571.449	5.491	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCN)OCCCCCCCCCCCCCCCC	71788543	UXDBPOWEWOXJCE-DIPNUNPCSA-N	664.006	11.443	30	50	KKEA	in-vitro
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1	100650143	KRYWOLPZQQFNMN-NRFANRHFSA-N	545.275	5.849	30	50	KKEA	
CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O	169677006	AFJYYKSVHJGXSN-XHKIUTQPSA-N	769.973	6.070	30	50	KKEA	in-man
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018182	GQEQPMYLTJEVQU-WVWWMMMFSA-N	707.994	5.992	30	50	KKEA	
CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	1201532	ZJBFZCYYKORPJB-SUYBVONHSA-N	521.613	5.759	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc3c(cc2Cl)OCO3)cc1	2185603	RHLUIVIWLFASGJ-ROTAYESASA-N	588.056	6.061	30	50	KKEA	
Brc1ccc2nc(N/N=C\c3cn(-c4ccccc4)nc3-c3ccccc3)nc(-c3ccccc3)c2c1	4577693	VCHPRIKDMKQVGF-MZFJOGFUSA-N	545.444	7.358	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(Cl)cc2)c(C)c1	5357427	YATAZRHRDZEMHG-QFIPXVFZSA-N	553.036	5.938	30	50	KKEA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1	8221201	VYIRVAXUEZSDNC-RDJLEWNRSA-N	584.885	9.806	30	50	KKEA	biogenic,in-vitro
CCCCCc1ccc(/C(C)=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1	16512879	PDPGYJDNGFMWBA-QNKGDIEWSA-N	513.483	8.142	30	50	KKEA	
COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	22170736	OPCHRDGCKYESHK-UKJJDJLKSA-N	500.598	6.906	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	29747953	BHCXWBVXWFKDBI-IPBJYNAHSA-N	538.644	6.021	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	72399961	ZNZKGWLGVHSOIV-ZPAJTKRUSA-N	581.967	9.314	30	50	KKEA	in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OCc1ccccc1	97967032	QCHWFRJWEKFTBU-GDLZYMKVSA-N	595.523	6.181	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	100669680	KFSBDFPFQFPWQD-AFJIDDCJSA-N	542.607	5.852	30	50	KKEA	
CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(C)(C)C	101145446	IJFFARBIZKKZOA-PVKOWITJSA-N	606.921	7.255	30	50	KKEA	
N#Cc1nc(-c2ccc(F)cc2)c(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-c4nc(C#N)c(C#N)nc4-c4ccc(F)cc4)cc3)cc2)nc1C#N	150388002	GFSRXDFJCCTFEO-UHFFFAOYSA-N	726.710	8.977	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1	150494093	MJIDTFLOMGOJSN-RSORRPJOSA-N	756.318	9.249	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253533210	CYWWELYHCZFKIG-HUJGNDGSSA-N	534.697	5.339	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCCNc2ccnc3cc(Cl)ccc23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596102	MAMIQXKNIOZGJX-IWZMQSCNSA-N	736.605	6.410	30	50	KKEA	biogenic
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	659563	JTLSSSUGFQDQCN-DWXRJYCRSA-N	515.411	5.239	30	50	KKEA	
Oc1ccccc1/C=N/c1ccc2c(c1)ncn2CCn1cnc2cc(/N=C/c3ccccc3O)ccc21	971328	ZIAJUUWDBNSKFH-LTTYKRRRSA-N	500.562	5.999	30	50	KKEA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c3N2)cc1	999798	UTWQIDTZDATZCR-YIILKADPSA-N	515.561	5.862	30	50	KKEA	
CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	1532093	OWZREIFADZCYQD-BJLQDIEVSA-N	505.206	6.490	30	50	KKEA	in-vitro
N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)nsc1SCC(=O)Nc1nc2ccccc2s1	2190327	DQBXPLVNTQFQMN-UHFFFAOYSA-N	554.729	5.696	30	50	KKEA	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2	2757402	ZZEZBNKOVMGPCS-UTONBFNKSA-N	551.683	6.632	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	5357225	AECKIEFARABMBS-OAQYLSRUSA-N	539.009	5.548	30	50	KKEA	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1OCC#N	8432753	VHJHWUQVPWFFDC-MSXFZWOLSA-N	604.501	5.884	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC	85541324	PHYFQTYBJUILEZ-WUOFIQDXSA-N	885.453	18.097	30	50	KKEA	biogenic,in-vitro
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OCc1ccccc1	100561554	ZRPPTSWNJVOPLN-ZORMNXRFSA-N	551.683	6.835	30	50	KKEA	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150417769	GJHYBIOBKMKZGX-UUALVTFQSA-N	700.622	7.332	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)N[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](CCCCCCCCCCCCCC)OC(C)=O	150664861	QHCVTRLLENFCDN-WZSNRRAMSA-N	852.292	13.133	30	50	KKEA	biogenic
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242400323	AUFAGMAKCNOJNR-RRMOYXFJSA-N	980.146	10.364	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@@]12OC(C)=O	254287962	PHEDXBVPIONUQT-OTSPGANTSA-N	616.836	5.753	30	50	KKEA	biogenic
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nn3C(C)C)cc1OC	824603016	USQVQWFHGOATIB-SABYYCHDSA-N	610.063	5.292	30	50	KKEA	biogenic
CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C	1772820032	FELYAZAWTURXNF-RPNLIUMDSA-N	867.127	6.150	30	50	KKEA	
CCCCCCCOc1c(OC)cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cc1OC	1848444021	CRYRHLNAJLEZHA-HXUWFJFHSA-N	517.630	5.898	30	50	KKEA	
C=CC[C@@H](C)C(=O)N1CC2(CCOCC2)C[C@@H]1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1	1875294922	PPQFAXRCQCONGV-ISKFKSNPSA-N	634.626	5.714	30	50	KKEA	
C[C@@H]1CN(c2ccc(CNC(=NCc3ccc(Br)cc3)N[C@@H]3C[C@]3(C)c3ccc(F)c(F)c3)cc2)S(=O)(=O)C1	2325831579	KGNSEWKSSXEPGW-NIRRXFOQSA-N	617.560	5.479	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	1130079	PETOHSRCCALPSR-HRFSGMKKSA-N	514.534	5.301	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(Br)c2)cc1	2757845	LSOACLULIXGMFQ-JHOBJCJYSA-N	588.498	6.442	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	2772157	YDQPDIAAXXLVFS-IQGLISFBSA-N	560.872	5.662	30	50	KKEA	
CCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	4068147	FCMKVHRIELHLRQ-XJFCNFDWSA-N	523.629	6.069	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3ccc(Br)cc3)n2)cc1	8386707	QKZGGHWIRBCJHI-UHFFFAOYSA-N	560.473	6.798	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2C)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857789	WOPKTOAFEOZQMS-WUMKDDEVSA-N	507.652	5.551	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO	32838482	ZEFGRNLJASLRBZ-QIJYXWHJSA-N	777.074	11.227	30	50	KKEA	endogenous,in-man
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC	94437912	YSFFAUPDXKTJMR-QNGWXLTQSA-N	720.026	11.277	30	50	KKEA	in-vitro,metabolite
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCC/C=C/CCCCCCCC	97943422	CPXRDQYYTFNQMO-DFYMIKJWSA-N	711.125	13.733	30	50	KKEA	
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	100719246	WEBHAXCKNMLVAO-IBGZPJMESA-N	509.931	5.885	30	50	KKEA	
Cc1cccc(C)c1/N=C1\S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1ccccc1	103371410	IWXAAWANXQSZDT-YQMVTHACSA-N	530.005	7.934	30	50	KKEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(C2(c3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3)c3ccccc3-c3ccccc32)cc1	150344170	IBHWTBMGPMWEIG-AIKBDKPMSA-N	694.445	11.576	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccccc1O	150386534	ILDRBWILVNXPIH-DUUIQBMXSA-N	690.907	10.548	30	50	KKEA	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1	170620721	KPONMRUJQNUCBT-ISJGIBHGSA-N	550.036	5.220	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443343	IYTJDAUYLNQSLY-PLRFLDCZSA-N	780.296	6.779	30	50	KKEA	
CC1(C)CCN2CCC(C)(C)C3=C2C1=CC(=C1C(=O)C(c2cc4c5c(c2O)C(C)(C)CCN5CCC4(C)C)=C1O)C3=O	2325712135	UACUNHLYBGUYBK-UHFFFAOYSA-N	568.758	6.635	30	50	KKEA	
CCCOc1ccccc1Oc1ncccc1CNC(=NCCc1ccc2c(c1)OCCO2)N1CCN(c2cc(-c3ccccc3F)[nH]n2)CC1	2325835846	WNBRXAFKJISGEC-UHFFFAOYSA-N	691.808	6.474	30	50	KKEA	
Cc1ccc(F)cc1/N=C1\S[C@@H](CC(=O)Nc2ccc(O)cc2)C(=O)N1Cc1ccc(Oc2cccnc2)c(F)c1	2325877971	AKUPOGGVOBWRPU-GQBHVCCASA-N	574.609	6.327	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	1076390	PCZYCBCLDGOSBO-DNOBIOAJSA-N	545.661	5.478	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1OC	4082358	GIVPXDGYYQXAEC-WOPWWUTRSA-N	532.640	7.262	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	5927651	IZAZXLGIHCTYAB-XMMPIXPASA-N	562.688	6.416	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	9302180	JIHDXVZDWZGFEJ-QFIPXVFZSA-N	504.608	5.843	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1F)c1ccc(Br)cc1	98045380	BFQWJVIEEVHIMC-FQEVSTJZSA-N	531.175	6.134	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	100553073	RAWDPXMZHWCKKX-IEWVHIKDSA-N	537.656	6.589	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	100680380	APGGWDQYHBHVIS-RUZDIDTESA-N	622.696	5.782	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253505294	JQKSESDBFXGNIL-SNHZSZIKSA-N	598.865	8.072	30	50	KKEA	biogenic
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6cc(Cl)c7c8c6c5[C@H](OC(C)(C)[C@@H]5C[C@H](C(=C)C7)[C@@]85O)[C@@H]4CC[C@]3(O)[C@]23O[C@H]3[C@H]1O	257452495	JDUWHZOLEDOQSR-RUNJZCIZSA-N	634.213	5.662	30	50	KKEA	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)[C@@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1	1776003786	APDULVPJJMUQRO-KDFXHPASSA-N	753.749	7.090	30	50	KKEA	
C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CN=C(Nc3sc(-c4ccc(F)cc4)nc3-c3ccccc3)c3ccccc3)ccc2O1	2050025189	YNODHTWUQYWFEO-HHHXNRCGSA-N	661.806	9.851	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@]21C	2080785336	YKZBFGQDLNMSMA-VKIJHKQKSA-N	585.745	5.068	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc(Br)c3)C2)[C@H]1c1ccc(C)cc1	1257684	ISKHHOQNLQZLOT-LYZGTLIUSA-N	501.424	6.678	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(OC)c2OC)cc1	2757714	YJEVDXZTJKHYER-SLGOVJDISA-N	569.654	5.696	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1	2926912	ZDUJMHKFJKVDCT-CPJSRVTESA-N	510.428	5.390	30	50	KKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	5928537	IPAYMHJCVHENJW-NFQMXDRXSA-N	529.731	6.818	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc(OC)c1OC	6459118	NDBWIIPSZXYDBE-JOCHJYFZSA-N	578.599	5.218	30	50	KKEA	
O=C(/C=C/c1cccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1)c1ccccc1	16667518	KOLLJOJQYGFPGD-NTCAYCPXSA-N	502.482	5.523	30	50	KKEA	
CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCC	58638458	KKOSJVWUOHEQKA-HSZRJFAPSA-N	523.648	5.815	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCN1CCN(CCCCCCCCCCCCCCCC)CC1	100970851	FZDJATJEILMLBW-UHFFFAOYSA-N	535.002	11.567	30	50	KKEA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	150339388	YHSSHPWVFALMBA-IARQOZKNSA-O	767.106	12.158	30	50	KKEA	in-vitro
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N=C/N5CCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	245253610	JEGGQYICWGMXOZ-TUYLRRCXSA-N	834.964	5.602	30	50	KKEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2(C)C)C[C@@H](O)[C@H]1O	253487127	FMRFCBBDHDGKKZ-MXWZBDARSA-N	600.837	6.294	30	50	KKEA	biogenic
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@@H]2[C@H]3CC[C@@]3(C)[C@@H]2CC[C@]3(C)O)CCO1	253502065	ZKLSMMQOZBNCNB-YIISRBHPSA-N	556.744	5.014	30	50	KKEA	
O=C(c1ccc(Cl)cc1)c1cc(Br)ccc1N=C(O)c1nc[nH]c1C(=O)N1CCCCC1	328597240	GENULKIYDAPTJP-UHFFFAOYSA-N	515.795	5.319	30	50	KKEA	
CCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO)OCCCCCCCCCCCCCC	504196048	XUDYCYCHNPHWCC-SZAHLOSFSA-N	638.908	9.277	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC	2069345917	SSNIXBLJTLNQQJ-MTYGRPTKSA-N	829.345	16.537	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br	1075086	KNOBFZGFXJONAZ-QLXKLKPCSA-N	555.469	5.067	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	1118968	GMADZTYVWKIUNM-CQSZACIVSA-N	523.968	5.358	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(O)c(OC)c2)sc2c1CCCC2	1422456	SCGSALZPDAJXGN-DEOSSOPVSA-N	550.677	5.370	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cccc(C)c3n2)cc1	1826161	KZZOXKYBVFOVIO-UHFFFAOYSA-N	558.516	8.525	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2	2185694	GIWFVTDPNNDTFJ-QUGAMOGWSA-N	507.970	5.168	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	2494988	SJODODLOEVOIRU-XIFFEERXSA-N	551.517	9.459	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)cc1C	2789347	PFJZILMUXQBISM-UHFFFAOYSA-N	515.682	8.803	30	50	KKEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H](O)CS(=O)(=O)Cc1ccccc1	2837072	DKSWGIMMIOPYGQ-XMMPIXPASA-N	500.645	5.355	30	50	KKEA	
O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)c(OC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	4347187	SMKHBWKHCFQKPY-KBVAKVRCSA-N	570.498	6.563	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Cl)c2)nc1C	9045259	KJRFSMYJLJNUJM-KRWDZBQOSA-N	503.363	5.328	30	50	KKEA	
CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1	53277306	GGPAFGJOKNQPJD-UHFFFAOYSA-N	521.440	5.991	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)[C@H](Sc1nnnn1-c1ccccc1)C2	95660884	VYWZQWHSTHBYSJ-WJOKGBTCSA-N	589.850	8.762	30	50	KKEA	
COc1ccc(NC(=O)[C@](F)(N2C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C2(F)F)C(F)(F)F)cc1	97950856	PVTVKXXCRWNXGY-VIFPVBQESA-N	547.218	5.370	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	97973641	CNFKJHKDSRXNFL-UTXREMQHSA-N	789.842	7.124	30	50	KKEA	in-vitro
CCCCCCCCCCCCC(=O)Oc1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1	97976930	JFTSVXMTQGGISK-UHFFFAOYSA-N	736.503	11.764	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O	100564885	BYWFUOMQBBBQDB-WVXBCFDCSA-N	602.525	6.701	30	50	KKEA	
CCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100722472	KIIKYOZYUPWVNK-OAQYLSRUSA-N	508.987	7.323	30	50	KKEA	
O=C(/C=C/c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1	150347460	AHADDSBKQBKMLB-OQKWZONESA-N	736.740	7.689	30	50	KKEA	
COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)S/C2=N\c2cccc(C(F)(F)F)c2)cc1	150376388	HDCPOGITHWSPDO-DMDKTIFSSA-N	628.019	7.085	30	50	KKEA	
CC(C)[Si](C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[Si](C)(C)C)cc3)cc2)cc1)(C(C)C)C(C)C	169982879	VBVUINULPRUAAZ-UHFFFAOYSA-N	554.926	9.285	30	50	KKEA	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCCCC/N=C/[C@]34CC[C@@H](O)C[C@@]3(O)CC[C@H]3[C@@H]4CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]34O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501945	SGEXZXVMJBVAKD-DICYCAQOSA-N	875.157	5.724	30	50	KKEA	
CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1	1772492800	LVTNLLLUDCLYMC-XUJKGFDXSA-N	570.899	9.485	30	50	KKEA	
Cc1ccc([C@@H]2C3=C(C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1	651976	BFLIMQRXKTXFPU-IIMAJNMQSA-N	525.561	5.669	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC	1461037	DFMSLPVAIIUQKG-BGOLNKOXSA-N	554.643	5.721	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	2185693	GIWFVTDPNNDTFJ-WGDIFIGCSA-N	507.970	5.168	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2758268	BCIBLFMPZLRZHO-ZUKKLESISA-N	521.657	6.826	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	4111890	USTWDZSWAPFALD-HLADLETHSA-N	528.048	6.632	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	9246568	XCSRLFUXHJKMNM-RUZDIDTESA-N	526.029	5.800	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	85480241	PPTGNVIVNZLPPS-NBHCHVEOSA-N	859.415	17.541	30	50	KKEA	endogenous,in-man
CCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S	100872038	QYHPXLZUDUANFY-QPLCGJKRSA-N	535.735	6.221	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	150341042	PFLUOWJPZLHUEA-UHFFFAOYSA-N	703.366	19.751	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)[C@H]2/N=N/c2ccc(O)cc2Cl)cc1	150408228	MXFPQLNPGXORQI-SGBOCWNSSA-N	902.515	11.919	30	50	KKEA	
C=C([C@H](COCc1ccc(OC)cc1)C[C@H](O)C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831783	GHDPUHRMSWCUMN-VVZGHYTLSA-N	669.608	8.094	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525147	VVQIDXMVROQASW-NGQCCOBDSA-N	506.771	9.900	30	50	KKEA	
C=CCC[C@H](C(=O)N1CC[C@](CF)(NC(=O)c2cc(S(=O)(=O)N(CC=C)c3cccc(C(F)(F)F)c3)ccc2Cl)C1)c1ccccc1	1875294074	LZZRDDGIMPDEAW-QPQHGXMVSA-N	692.175	7.161	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)nc2sc3c(c2c1=O)CCCC3	1896100	NWTJMZDCFCFBSK-OAHLLOKOSA-N	557.763	5.617	30	50	KKEA	
C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCCOc2cccc(OC)c2)SC1=S	2961568	MTFJOFDTWJFILA-DEDYPNTBSA-N	506.443	5.303	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	5355513	YDFCSPCIQSDDRM-SFHVURJKSA-N	572.393	5.082	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	33354986	AERKSHSLNAQWEZ-WYMJOSIYSA-N	599.615	5.261	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97976989	VTUCJSOONHMIQQ-JOCHJYFZSA-N	589.817	8.607	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	100556760	ZBZIWEHLDQVTOK-IEWVHIKDSA-N	553.655	5.825	30	50	KKEA	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1OC	100678373	JTWGXPOVFVLUBZ-HHHXNRCGSA-N	532.593	5.065	30	50	KKEA	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	101129226	DZWOFZQUXKZNLT-GVMLUORFSA-N	581.477	5.540	30	50	KKEA	
O=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)/C=C/c6ccccc6)c5)cc4C3=O)cc2)c1	150349857	AWFSIXYOCUWHTR-RPCRKUJJSA-N	721.769	8.784	30	50	KKEA	
COc1cc(Br)cc(/C=N/c2ccc(Oc3ccc(/N=C/c4cc(Br)cc(OC)c4O)cc3)cc2)c1O	150391592	SAXFWPJVFJVDAF-IHXWQEJPSA-N	626.301	7.934	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1	150435800	QNONWGPLBDCTDJ-JVDDQQDMSA-N	743.863	8.359	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C	150445196	SFWZOGMPTPFLIR-SZYGQJGOSA-N	660.748	7.934	30	50	KKEA	
N#C[C@]1(c2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	150493417	NIYGIPWRAGAHIQ-OBMSKSPOSA-N	740.341	11.727	30	50	KKEA	
C=CCOC(=O)c1cc(Cl)ccc1-c1ccc(C=N/N=C2\C(=O)Nc3ccc(Br)cc32)o1	239235519	WCNSDRVJXWDRKS-UHFFFAOYSA-N	512.747	5.481	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1	239274610	ALIALAMSHHENJN-QABJAWOTSA-N	556.102	7.622	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC2CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H](C)[C@H](OC(C)=O)[C@@H]1C)[C@@H]2C)C4=O	254743093	MPGGPTSGIYWEOI-YEXASCQJSA-N	790.907	5.508	30	50	KKEA	biogenic
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3Cl)c2)CCOCC1	1875295172	SFRJCKSPWBXDDT-SANMLTNESA-N	709.693	5.629	30	50	KKEA	
C#CC[C@H](CN(C(=O)c1ccn(CC2CC2)c1C)[C@H](C(=O)Nc1ccc(F)cc1)c1cn2c(F)cccc2n1)C1CC1	2325839264	NMNOFGMXCWKCHH-XJFCNFDWSA-N	569.656	6.004	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1	1301427	ZYWGIEIWAWOAQJ-QXNWPYRLSA-N	548.664	7.058	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2757695	JKQYKKCDQYBEDF-LYZGTLIUSA-N	548.466	6.977	30	50	KKEA	
O=C1C(Cl)=C(Nc2ccc(Cc3ccc(NC4=C(Cl)C(=O)c5ccccc5C4=O)cc3)cc2)C(=O)c2ccccc21	2952887	JBZRKMJEGUGAKG-UHFFFAOYSA-N	579.439	7.160	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	5927768	QGTNYPHTZGXBSP-VWLOTQADSA-N	560.672	6.408	30	50	KKEA	
Fc1ccc(/C=N/Nc2nc(N/N=C/c3ccc(F)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1	9435164	PHNSJADFSCJKJQ-CRDPYYQKSA-N	520.547	6.512	30	50	KKEA	
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C	28124370	NERXPXBELDBEPZ-RMKNXTFCSA-N	574.056	6.677	30	50	KKEA	investigational
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	150339436	SZPQTEWIRPXBTC-KFOWTEFUSA-N	891.023	7.841	30	50	KKEA	in-vitro
COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccccc1C#N	150365817	QFXYUGCEDFDOMS-YPCWPJDZSA-N	752.590	6.291	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1	150446804	KHBYPCXXTNRGHC-WYNCGZBVSA-N	648.206	7.612	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(CCCCCC)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	253505530	KUYJAUBIDWYCSR-CDDQLEICSA-N	590.933	12.023	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	1501017113	BLGKYYVFGMKTEZ-ICOPOGTDSA-N	702.071	7.611	30	50	KKEA	biogenic
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(Br)c1	2923199	ODHUDXNJUNOTKF-CLOONOSVSA-N	510.428	5.773	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	2924202	AOTWQGYATWFGEY-RNWIMVQKSA-N	558.472	6.433	30	50	KKEA	
COc1ccc(CCNC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1OC	6424936	NVHDEVOXTRTAMM-UHFFFAOYSA-N	507.559	5.169	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)SC1=S	13898500	RSZYMHNXHBUQTK-YVLHZVERSA-N	500.450	5.457	30	50	KKEA	
C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1	59616716	HYPNZPIWNKVYQJ-UHFFFAOYSA-N	548.894	5.354	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681844	WNZGTRLARPEMIG-UHFFFAOYSA-N	638.080	8.464	30	50	KKEA	in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Br	100564375	FNBWEXNJYGFLEB-BVZFJXPGSA-N	560.941	6.760	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O	100576024	IAZBIUXATMFCNK-WTYVLRPYSA-N	536.068	6.682	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	100669943	YAQJFBVQURZGGK-JOCHJYFZSA-N	523.382	7.255	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(F)cc2)nc1C	100680354	HTBDVYSNJINQDJ-QHCPKHFHSA-N	550.608	5.895	30	50	KKEA	
COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(I)c1OCC#N	101418367	RBWBZMJHRRBWMO-QHCPKHFHSA-N	581.435	5.015	30	50	KKEA	
CCOC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150344535	XYGOQNSELKBBSL-UBKIQSJTSA-N	690.143	7.260	30	50	KKEA	in-vitro
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150346306	IRRDHRZUOZNWDJ-MLLDKZSOSA-N	869.957	7.314	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1c(C)n[nH]c1C	150483788	WLTGXWGTRUFOMB-PKTRPXCFSA-N	692.927	10.182	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1COc1ccc(F)cc1	169620011	ACZOJDSSONXVNU-YOTKCMSZSA-N	526.652	7.450	30	50	KKEA	
C=C[C@H](OCc1ccccc1)[C@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C)C2(C)C	216536105	SUIMSSYQZHKLAO-BHBURFROSA-N	847.175	9.016	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	252504391	ANKSFLDOVZNXOJ-HUIMXUKNSA-N	994.129	10.456	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	257466259	KPHJRMBLPRXMEM-KFGTYTBXSA-N	917.061	8.398	30	50	KKEA	
CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2)cc1	1245171	SBCDDAWGPSWJFK-WKRVVKTRSA-N	509.606	5.518	30	50	KKEA	
CCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)c1	2758530	RSFQBXOQNNRYRI-NRFANRHFSA-N	523.702	8.027	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1	2775940	KYHKZYQULSBGOK-OAQYLSRUSA-N	508.478	5.358	30	50	KKEA	
C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC	2860746	WCZYJEONEBSKPF-NDEPHWFRSA-N	525.557	5.457	30	50	KKEA	
Cc1c(Cc2ccccc2)c(N2CCN([C@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N	5351300	OKVTXPSFRUHTHT-PGUFJCEWSA-N	582.151	7.823	30	50	KKEA	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc(OC)c1OC	18123071	WZXVINGHMQCOCL-SSEXGKCCSA-N	526.633	6.098	30	50	KKEA	biogenic
CCCCC/C=C\C=C1\C(=O)C=C[C@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21	64857604	NOEWVZWKWVGZJG-ODHDFTGPSA-N	626.908	6.050	30	50	KKEA	in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(Br)c2)cc1C	97969029	XMMLLUUBWCFKML-RUZDIDTESA-N	543.502	5.857	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)COc5ccc(C(C)(C)C)cc5)ncnc43)[C@@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150353528	JUYHIKKXVRPEAW-WBCQYUCTSA-N	974.109	9.741	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1nn(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c(O)c1/N=N/c1c(C)nn(CCCCCCCCCC)c1C	150390367	LBTDPOXWGJXRGH-VPWQGRENSA-N	876.222	14.186	30	50	KKEA	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)c1ccccc1	253531296	VIEYZFXQTPXFTM-FBVCEFEFSA-N	549.708	5.019	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCC	253609135	BLGKYYVFGMKTEZ-AROLZMGISA-N	702.071	7.611	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@@H](CCS(C)(=O)=O)c2nc(-c3ccco3)no2)c2ccc(SC)cc2)C(=O)C[C@@H]1C	1772492872	IUPZGAKOQCBXNA-BAVCYGGWSA-N	786.281	5.923	30	50	KKEA	
C=CCC[C@@H](CC(C)C)C(=O)N1CCCCC[C@@H](NC(=O)C2(COCC=C)CCN(C(=O)OC(C)(C)C)CC2)C1	1776003853	BHCFQEAUUHPLDJ-RRPNLBNLSA-N	561.808	5.722	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(Cl)cc2Cl)cc1OC	863404	LMOVYNIAHXAJTM-WGDIFIGCSA-N	530.448	6.324	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	2063268	GUMYVKCPABEUPT-WVXBCFDCSA-N	544.047	6.332	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1C	5356997	SZCRBHAESOYHCM-HSZRJFAPSA-N	561.015	6.467	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1	9934349	LRZCVOJQSGBSRK-RBBQXQBVSA-N	524.661	7.185	30	50	KKEA	
CC(=O)Nc1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1	16957633	PMOJGJXLABQDBL-OBGWFSINSA-N	504.615	6.826	30	50	KKEA	
C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1	20157541	PQRVPMSPPRPNLT-AABVJFSESA-N	509.425	6.720	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	59706315	NQNFBJVDSBFERH-GDJIYFAZSA-N	614.964	7.444	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C	85557323	JLPULHDHAOZNQI-ZTIMHPMXSA-O	759.083	11.576	30	50	KKEA	endogenous,in-man
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1	150435699	CVRCQYXBOWAUFY-SPJLHVSVSA-N	662.764	7.622	30	50	KKEA	
C[N+](C)=C1C=CC2=Cc3cc4c(cc3C(C)(C)C2=C1)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)CCC4	150652895	XENOFQSJLSZEPN-CGJJMRMRSA-O	702.002	5.232	30	50	KKEA	in-vitro
CCOC(=O)C1=C(N)N(c2ccc(F)cc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	230033839	YCLXLRHBBSQOFU-UKDVSSAZSA-N	623.634	5.462	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21	253389784	FPXSAVMIPWIPHN-LEWVKQBFSA-N	617.496	5.799	30	50	KKEA	
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c(OC)c1OC	253406888	JJVSDUQOSRRODQ-GEUHTFEZSA-N	512.514	5.197	30	50	KKEA	biogenic
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)c1	2325871506	OEKWCKBCKGGQPM-CWZPEEBUSA-N	630.792	5.187	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC	647414	YTKRRPVCSQNFCK-RBTNQOKQSA-N	501.623	5.941	30	50	KKEA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)cc1OC	2542935	PAXJJWSNPKDJPH-AFUMVMLFSA-N	514.401	5.006	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(Br)c2)cc1	2757842	LSOACLULIXGMFQ-WVXBCFDCSA-N	588.498	6.442	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCC)cc1	2771909	JIQNOCSYXPWRHJ-ZBLYBZFDSA-N	510.030	5.680	30	50	KKEA	
Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c4)c3N2)cc1	8454742	HVTDCGLLCOKPJA-VQTJNVASSA-N	610.477	7.027	30	50	KKEA	
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccco2)cc1	8846683	YXJBVGKGKIRLFE-QYBDOPJKSA-N	508.540	7.040	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	100679529	MHCVFDXCDPVPMU-DEOSSOPVSA-N	562.644	5.683	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl	100726547	YQSVNYJJXLEZBP-RUZDIDTESA-N	565.095	8.884	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)[C@H](/N=N/c2c(C)n[nH]c2C)C1	150395362	GJHKDMBRGNBVRG-MCUKFUTKSA-N	721.969	10.077	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(F)cc1	150662959	RUDYKJUPJSBFLF-KJYTXNCISA-N	652.641	6.380	30	50	KKEA	
C=C([C@H](C(=O)OC)[C@H](O)C1(C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)SCCCS1)[Sn](C)(C)C	169831865	OVNJQSKDRVEPDR-GYNLOTLVSA-N	681.666	7.218	30	50	KKEA	
C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(CCCC4=O)Nc4nc5ccccc5n43)cc21	226073861	MQAFQLQGIRXNRR-ROTAYESASA-N	502.662	7.351	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O	2542085	XDDXGSYDXPVMMS-HSZRJFAPSA-N	500.517	5.662	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	4067212	RAMCUYJHJZKSFT-XMMPIXPASA-N	526.427	5.307	30	50	KKEA	biogenic,in-vitro
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355651	VISQEGCSWZUJIJ-QHCPKHFHSA-N	550.633	5.599	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1OC	5431970	UMNQDRFZNBAWBB-BNHRFMORSA-N	551.687	6.079	30	50	KKEA	
O=C(Nc1nc(-c2ccc(F)cc2)cs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	8396403	GUJSEJJAUDRGOY-UHFFFAOYSA-N	522.286	6.329	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8450777	CQARRPBVHYMDMO-CGKQSPDFSA-N	572.658	6.040	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1	25781729	DBXFQSJAKONNMG-OAQYLSRUSA-N	500.824	5.740	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(Cl)c(Cl)c1	100215368	ZSOWUYDPUROSCY-AREMUKBSSA-N	550.438	6.713	30	50	KKEA	
CCCCCCCCCCOc1ccc(C(=O)NC[C@H]2CCC[C@@H](CNC(=O)c3ccc(OCCCCCCCCCC)cc3)C2)cc1	100727826	QOUVTRRKNBDAHD-TYHGNQNSSA-N	663.000	10.692	30	50	KKEA	
N#Cc1ccc(C#N)c2cc(/C=C/c3ccc(/C=C/c4ccc5c(C#N)ccc(C#N)c5c4)c(Br)c3)ccc12	101144563	JDSKAINDZBCROD-WMWQKROPSA-N	561.442	8.583	30	50	KKEA	
O=C1c2ccccc2C(=O)c2cc(/N=C(/Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c3ccccc3)ccc21	102315524	VALHRMGGHSLSOJ-UHFFFAOYSA-N	532.555	6.428	30	50	KKEA	
C#Cc1ccc(/C=N/c2cccc(Oc3cccc(Oc4cccc(/N=C/c5ccc(C#C)cc5)c4)c3C#N)c2)cc1	108356141	XNMDLMAREPWXGC-YXTVXKGXSA-N	541.610	8.607	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)O	150352613	PZFZLRNAOHUQPH-WLTNIFSVSA-N	910.485	16.188	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(O)c(OCC)c2)nc1C	150391814	JSTOTQSGCXBOQK-MIOXIQPJSA-N	640.714	6.412	30	50	KKEA	
O=C(N(Cc1ccccc1)Cc1ccccc1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	150422691	HVZNMDGZBKJZNB-UHFFFAOYSA-N	707.333	7.951	30	50	KKEA	
CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21	170021330	SYMMYBWUPCWTEI-UHFFFAOYSA-N	586.475	8.492	30	50	KKEA	in-vitro
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC(C)C)cc2)=C(O)C1=O)c1ccc(OC(C)C)cc1	218045913	IVRGCYVTBVNKGS-PSWAGMNNSA-N	580.630	5.031	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238771791	GJPFUHJUTMNEJR-QLIJDHBQSA-N	757.103	8.777	30	50	KKEA	
CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253505789	LSZOKMBLNYAFQW-FLWMZAPWSA-N	631.807	5.377	30	50	KKEA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H]2COS(=O)(=O)c1ccc(C)cc1	257356499	IMEJBNNLSILBOW-CXSMSNRLSA-N	504.670	5.023	30	50	KKEA	
COc1ccc(CCNC(=O)C[C@@H](C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(O)c(OC)c2)cc1	824664756	LQWQWCKYYVQVHN-MSEZWBSHSA-N	666.123	5.348	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OCc3ccccc3)cc2)cc1	2063168	AFFLKLJYCFCCEF-HVIPQOSHSA-N	537.656	6.587	30	50	KKEA	
C=CCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC	2961124	YTONUXQWQXWHFZ-UHFFFAOYSA-N	576.471	6.655	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	8444081	IVIVMMAVNODBNU-SBVPHTNJSA-N	570.733	8.747	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C	9008302	QGSXKBBLJNKNDD-OAQYLSRUSA-N	506.580	5.037	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(Br)ccc2OC)cc1	19774808	PQJJSAZGUULVDW-XMMPIXPASA-N	512.400	5.178	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC(C)=O)cc1	35973760	MHANWIIDIMKKSF-SROSBETESA-N	503.595	5.324	30	50	KKEA	
CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12	64858510	ITRQGXURHCHLOH-QHCPKHFHSA-N	578.707	6.252	30	50	KKEA	in-vitro
C=C[C@@](C)(CO[C@H]1CCCCO1)C[C@@H]1O[C@@H](Sc2ccccc2)[C@]23[C@H](CC[C@H]2O)CC[C@@H](C)[C@@]13C	71786303	XKEBWYLKXGJFQW-RXXSNHHTSA-N	500.745	6.823	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1	100675297	MDWLEDUBHLDRBT-MHZLTWQESA-N	590.742	7.350	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	100689813	MNNOWJDFXPBZBS-IQGLISFBSA-N	572.521	5.821	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	100701566	YSTCJTGQLZQQJY-NRFANRHFSA-N	634.883	8.091	30	50	KKEA	
CCCCCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	102309187	NJYKBGJKTFTXRY-QGEDCXIHSA-N	569.727	5.151	30	50	KKEA	
C=C(C)Cn1c(SCCCSc2nc3c(c(=O)n2-c2ccc(OC)cc2)C2(CCCCC2)Cc2ccccc2-3)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2	150411586	XRADPQRRQDHMCW-UHFFFAOYSA-N	797.103	10.498	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	150567520	MVGFIPNJBNBHNC-HAGMVMMBSA-N	726.093	7.943	30	50	KKEA	
C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2(C)C)C[C@@H](O)[C@@H]1O	253487126	FMRFCBBDHDGKKZ-IWWZKBTJSA-N	600.837	6.294	30	50	KKEA	biogenic
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018176	GQEQPMYLTJEVQU-MXKGCSLKSA-N	707.994	5.992	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	1772491686	UUSRSOMFQHDJAD-XYDSRTRBSA-N	535.681	5.022	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1coc2ccc(C)cc2c1=O	1074847	YVTMKFZLGNUODL-NGOKVRLYSA-N	512.606	5.092	30	50	KKEA	
CC(=O)Oc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	1201525	ZJBFZCYYKORPJB-NEEKEDPPSA-N	521.613	5.759	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	2775486	DHHHGQHADGRZHU-HXUWFJFHSA-N	524.477	5.064	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	9435132	FLTKCNHAFRCLCN-SKCUWOTOSA-N	521.679	5.752	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc(OC)c(OC)c2OC)CC1	12218057	VRFJAYQMYQLMNL-UHFFFAOYSA-N	529.106	5.815	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1	12416326	FVQNLOMMHFJLMS-QUGAMOGWSA-N	502.567	5.616	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19798574	FBXRCVPFHWSREI-DNOBIOAJSA-N	505.998	5.916	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(C[C@H](c3ccco3)CC2=O)N1	20322605	GIZCCLNHARMUOO-QMTYFTJSSA-N	519.981	5.887	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1	25783442	ALJLZIGQSGGHEM-PPHZAIPVSA-N	518.444	6.697	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1	36037422	CSRXMRIKQNNVHE-IMRHEYAYSA-N	511.615	5.381	30	50	KKEA	
Cc1c(CCC#N)c(N2CCN([C@H](c3ccccc3)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N	50861244	SABZDWWUCLDGFU-WJOKGBTCSA-N	545.090	6.689	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(SC)cc1	100674009	NUXISBIELAMQPK-ZSQFBXSQSA-N	535.662	5.131	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1/C(C)=N/NS(=O)(=O)c1ccc(C)cc1	100930312	CHMLCHSRHFFGRK-OZMGXUMRSA-N	569.856	8.898	30	50	KKEA	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150467633	REQYMQIYYXRQBN-NPJIAGGLSA-N	656.569	6.933	30	50	KKEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Br)c1OCc1ccccc1Cl	252394552	ROMCGFKMJYZVMT-DPABHDOXSA-N	541.829	5.077	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	253500090	VVPXASQNOLYBCR-QKYWQZHKSA-N	673.932	5.792	30	50	KKEA	biogenic
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254701497	CHQPDRGLGJNQTJ-ISJWKNCASA-N	856.966	5.342	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	1501018204	ZLJJDBSDZSZVTF-PTUFOXKGSA-N	987.451	11.348	30	50	KKEA	
CCCNC(=O)[C@@H](c1ccc(C#N)nc1)N(C(=O)CCc1cnoc1)c1ccc(OCc2cccc(C)c2)cc1C	2325850643	DDMGVLBNQVSJMF-WJOKGBTCSA-N	551.647	5.370	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccc(Cl)c2)cc1C	5355454	JHHZYJKSPBOEJS-QFIPXVFZSA-N	555.052	6.162	30	50	KKEA	
COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	8414985	NZCCEYRIOMNUCB-WHLCRQNOSA-N	500.545	5.974	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2cccc(Cl)c2)cc1	17777944	UKWMYKCAUUUUCA-HSZRJFAPSA-N	596.042	5.629	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1	25782026	NWUYYCXRSYLJIP-HXUWFJFHSA-N	506.322	5.470	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950942	XLRFUNZHQKRYIV-NRFANRHFSA-N	575.790	8.217	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(Cl)cc2)nc1C	98050346	PGFWZYPIZUXBLH-OAQYLSRUSA-N	539.009	5.548	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C/CCCCCCCC	150377673	DSNRWDQKZIEDDB-ZQXBMSQTSA-N	775.058	11.003	30	50	KKEA	in-vitro
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1	150447155	DXCCCYBYGDXQKC-QFIPXVFZSA-N	660.911	6.083	30	50	KKEA	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)c1	150479356	RJIKOQZFJBKBTK-DFXXOVSGSA-N	647.750	6.936	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OCc1ccccc1	169617769	GHOGDBFUNLVHED-DXSCRLHCSA-N	581.709	6.986	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253533634	OMHBBCVPUBKOQK-SZMSXETESA-N	603.760	5.024	30	50	KKEA	biogenic
C=CCn1c(SCC(=O)Nc2scc(-c3cccs3)c2C(=O)OCC)nc2sc3c(c2c1=O)CCCC3	1801673	CKGZSLGYGGZMII-UHFFFAOYSA-N	571.771	6.220	30	50	KKEA	
CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	3977825	OBZHEBDUNPOCJG-FCRRQNOISA-N	570.767	6.828	30	50	KKEA	in-man
CCCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	9600693	DUWXINULTZKLJP-RBISFHTESA-N	505.680	6.133	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(C)sc1C	9993476	XGJOMJMVUSVRLG-NIJXNBFTSA-N	523.651	5.087	30	50	KKEA	
CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)/N=C(\O)Cc3ccccc3OC)cc1C)C2=O	29125295	WVLIUERFVJYBNY-UHFFFAOYSA-N	603.697	5.539	30	50	KKEA	in-vitro
O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1	33354618	BWCMBOQCWPCYIR-WRQBUUCKSA-N	608.892	6.820	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1	100583237	YHHURTGNBUXTMH-IAGVYSIGSA-N	551.683	6.978	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC	100678912	DGOZZONNNNBVAX-QFIPXVFZSA-N	552.580	5.042	30	50	KKEA	
CCCC(=O)C1=C(NCCCCCCNC2=C(C(=O)CCC)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O	102942623	DLJFGHSJGKRAGR-UHFFFAOYSA-N	500.724	5.751	30	50	KKEA	
CCCCCCCCCCCCCCCC[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	169818485	PMUKEEXASXEDFO-UHFFFAOYSA-N	526.925	11.262	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	230033872	UASSYQUYVCHVDY-LPPUWEFUSA-N	619.671	5.631	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@@]43C)[C@H]1CC[C@H]2O	257372822	LOMKDBOLEIVYSN-WSCYTIAESA-N	503.687	5.523	30	50	KKEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)C(=O)[C@@]12C	820386030	NBJZLPVEQGPNGD-VXUAEHAASA-N	568.607	5.663	30	50	KKEA	biogenic
COC(=O)C[C@H](C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O)c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1	888090800	VOBDBVXMMCXYIN-QUWWIJAPSA-N	694.133	5.985	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)OC(=O)CCCCCCCCCCCCCCC	1501017112	QDPAALTXONTTLD-NLXJDERGSA-N	979.290	13.381	30	50	KKEA	
C=CCCC[C@@H](C(=O)N1CC[C@@](CF)(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3)c2)C1)c1ccccc1	1875293722	AHTVABVFXFFPOJ-SJHOIFEDSA-N	638.205	6.532	30	50	KKEA	
CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1	2066376	ZBSMHFCFSMTDBI-OAQYLSRUSA-N	507.412	5.629	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(OC(F)(F)F)cc2)o1	2192709	WUKJWNWOGDVMFR-UHFFFAOYSA-N	500.513	7.245	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC1=S	2666029	FQFGOJZTIGAGOI-ITYLOYPMSA-N	509.656	6.506	30	50	KKEA	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	5355629	ZFIFLOYWKRSBTQ-DEOSSOPVSA-N	562.644	5.683	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	8415142	WTXJDVFNORIDNB-QHCPKHFHSA-N	502.964	6.910	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1	19804567	QVQBOPOZDSOUNA-XMMPIXPASA-N	516.937	5.569	30	50	KKEA	
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1CCCN1C	68250554	SADXACCFNXBCFY-YKATVRGKSA-N	583.092	6.465	30	50	KKEA	
CC(C)(C)CC(C)(C)c1ccc(OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1	68576174	UVYLSTINGVQHHQ-INIZCTEOSA-N	518.363	7.341	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21	87515823	IJRJBQGVWNVZSA-UHFFFAOYSA-N	834.439	18.824	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@@H]1C(C)C	100086770	APZVAVHTQKZAOL-UUWRZZSWSA-N	612.877	9.962	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1coc2ccccc2c1=O	100550643	NTRWZYNDDHPIKG-XFSFLGPDSA-N	592.648	5.819	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100553903	OEBREEWZVQKZTE-SYBRLPANSA-N	567.682	6.216	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S	100837883	RBNIGIGXKSKRTF-ONUIUJJFSA-N	544.101	7.159	30	50	KKEA	
Cc1ccc(Nc2nc(N/N=C/c3cc(I)cc(I)c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C	150350218	QTERUPQFIDWWNY-KKMKTNMSSA-N	722.285	6.245	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCC	200856600	UWAHUJKYTUZSEJ-LHEWISCISA-N	794.061	10.910	30	50	KKEA	
C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1	1857777566	OOKSQZMMMCEZRK-UHFFFAOYSA-N	572.748	9.560	30	50	KKEA	
O=[N+]([O-])c1cc2c(cc1/C=N/c1cccc3c(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)cccc13)OCO2	2894617	FNNASMGJCFSFRE-NXMZODBASA-N	512.434	5.615	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC	8860498	LKQLRGMMMAHREN-YJFXYUILSA-O	732.105	11.191	30	50	KKEA	endogenous,in-man
Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1	9086100	QHVFGRNHICHHAN-DEOSSOPVSA-N	511.405	6.263	30	50	KKEA	
COc1cc(/C=N/Nc2ccc(Cl)cc2)cc(Br)c1OCC(=O)NCc1ccccc1	13915549	HZPMNGJFNQESBS-MZJWZYIUSA-N	502.796	5.252	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2C)SC1=S	100840160	BTPXIEHCAAGWNN-HFTWOUSFSA-N	547.790	8.198	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S	100871008	UNCICOHSZSLAIG-BWAHOGKJSA-N	521.708	6.728	30	50	KKEA	
CCCCCCCCCCCCCCSCCCSCCCCCCCCCCCCCC	101360057	WIBUKPZHXMMTCP-UHFFFAOYSA-N	500.987	12.245	30	50	KKEA	
O=C(C(=O)[C@H](c1ccccc1)[C@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1	104043874	GJTHMHRZFIJUGA-WTMUYZGOSA-N	532.639	7.816	30	50	KKEA	
O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc2c(c1)Cc1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)ccc1-2	150350255	UKZASYGGARTPKI-UHFFFAOYSA-N	954.489	9.552	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCC(=O)N(C1CCCCC1)C1CCCCC1	150350835	CLLKVTAGSOWKHA-UHFFFAOYSA-N	801.383	15.849	30	50	KKEA	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2cccc(C(F)(F)F)c2)S1	150376392	VWGMLXIISITXRS-BRGROWGDSA-N	627.975	6.763	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCCCCCC)c(OC)c2)nc1C	150432935	JKPRQEZJPPJMGG-SSEXGKCCSA-N	662.805	7.724	30	50	KKEA	
FC1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)[C@]2(F)C(F)(F)C(F)(F)[C@@]3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]3(F)C2(F)F)C(F)(F)C1(F)F	150661662	DFGLLDMCDAKADU-MGGFGJSXSA-N	774.127	9.119	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C	253533829	OMBMUDBCQYAALW-DCKGLBENSA-N	522.686	5.297	30	50	KKEA	
CC1(C)O[C@@H]([C@@H]2OC2(C)C)O[C@@H]2[C@@H]1OC1=CC[C@@]3(C)[C@]4(C)c5[nH]c6cc(C[C@H]7OC7(C)C)ccc6c5C[C@H]4CC[C@]3(O)[C@@]13O[C@H]23	2332918140	JAJILCBSFVONOC-WPDRKODOSA-N	617.783	5.371	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2c3ccc(cc3)CCc3ccc(cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	3136854	YWGAOZNWRZXSJO-KYJUHHDHSA-N	548.682	5.995	30	50	KKEA	
CCCCCCCCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCCCCCCCC)cc1[N+](=O)[O-])C2=O	8397649	JQXJXLBQFLLFKX-UHFFFAOYSA-N	708.900	7.552	30	50	KKEA	
C=CCc1ccc(OCc2ccc(C(=O)Nc3sc(C(=O)N(CC)CC)c(C)c3C(=O)OC)o2)c(OC)c1	8454433	WVIIDOIGXZBJIZ-UHFFFAOYSA-N	540.638	5.487	30	50	KKEA	
CCCCCCCCP(=O)(CCCCCCCC)Nc1cccc(NP(=O)(CCCCCCCC)CCCCCCCC)n1	33354670	SBGKLYDQRNJVQZ-UHFFFAOYSA-N	653.958	13.904	30	50	KKEA	
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(OC)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	42808169	VCWNAJUHTLWQQT-XCHBPHIQSA-N	630.863	6.407	30	50	KKEA	
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95681631	MPAMAEMOVKLPRB-UHFFFAOYSA-N	550.102	6.259	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1Br)C(Cl)(Cl)Cl	97950886	KSMZVEPOZOTQNP-OAQYLSRUSA-N	528.790	8.375	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC	100309154	AOZVWUCYHOWWPH-UHFFFAOYSA-N	565.028	12.809	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100550798	QLBKATVESTXVBE-PZGXJGMVSA-N	548.466	6.977	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100552500	CBXJKTCYDLGVPJ-ONOMSOESSA-N	532.011	6.463	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100553918	OEBREEWZVQKZTE-CMVGPNDKSA-N	567.682	6.216	30	50	KKEA	
N=C1O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N/N(c2ccccc2)c2ccccc2)/C1=N/N(c1ccccc1)c1ccccc1	102299773	YDHCQDWMFYCQMR-KZBRVMCUSA-N	566.621	8.032	30	50	KKEA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)o1	105210454	QMCYSVJDRUNUEO-NTFVMDSBSA-N	532.536	5.367	30	50	KKEA	
O=C1c2cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)ccc2-c2ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc21	150350527	LZLLLWPZFVAGOB-UHFFFAOYSA-N	968.472	9.192	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1	150384850	RUDYKJUPJSBFLF-FPNNDXFKSA-N	652.641	6.380	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl	150643800	XJSGZAAWTKGYRA-QHCPKHFHSA-N	662.937	8.871	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253502623	NPJVQQMSVNRXBF-DEWDHPRQSA-N	561.723	5.065	30	50	KKEA	
CCCCOc1ccc(C(=O)Oc2c(C)c3c4c5c2C(=O)C(=C(N2CCCCC2)C5=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O3)C4=O)cc1	254592814	IAVSCKGCLSKJKR-XXTKVAJJSA-N	913.074	6.566	30	50	KKEA	biogenic
C#CCCCC1(CCCCCCCCC(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)/C=C/CCCCCCCCCCCCC)N=N1	1501018178	GQEQPMYLTJEVQU-QBWRPCTMSA-N	707.994	5.992	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3C)[C@H]2c2ccc(OC)cc2)nc1C	631113	FNQCZVSDSCBUES-JOCHJYFZSA-N	536.606	5.127	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc3c(cc2Cl)OCO3)cc1	2185605	RHLUIVIWLFASGJ-JCOAXYOVSA-N	588.056	6.061	30	50	KKEA	
CCCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	4067537	VVRPZBXUEUIJSX-CMVGPNDKSA-N	551.683	6.632	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C)cc2)c(C)c1	5355096	WVTFNGPSJIBKRF-HSZRJFAPSA-N	534.634	5.817	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C	9261898	CIUAXABDGVIMMR-QHCPKHFHSA-N	528.078	5.292	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccn2-c2nccs2)CC1	12279474	ZOPMXNQJJDQOPE-UHFFFAOYSA-N	511.120	6.037	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770189	AUUIYBYETNFGIJ-QABMSTFYSA-N	507.586	5.563	30	50	KKEA	
C#CCOc1c(I)cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1OC	33354048	NIIVZFPXHVRKGG-OAHLVZFQSA-N	546.180	5.333	30	50	KKEA	
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(C)C)cc2)cc1	40454363	IHZXTIBMKNSJCJ-UHFFFAOYSA-O	712.914	6.874	30	50	KKEA	endogenous,in-man
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC	78980096	DRAWQKGUORNASA-CLFAGFIQSA-N	621.000	11.509	30	50	KKEA	endogenous,in-man
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(Br)cc2)c(Cl)c1	100215763	WCDDWXOCFUNKSX-DEOSSOPVSA-N	550.836	6.423	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1	100681186	SLAPORDPOPICCN-PQHLKRTFSA-N	541.644	6.202	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Br)c1	100732464	MUZUFURXRCREBI-NIJXNBFTSA-N	568.464	5.172	30	50	KKEA	
Cc1cc(OCC(=O)Nc2cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c2)ccc1Cl	150369814	MKSAKDMTNVEAEE-UHFFFAOYSA-N	625.765	7.724	30	50	KKEA	
CC1=CC(C)(C)N(C)c2ccc([C@H]3C4=C(C[C@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226073924	RGFKHWGSRVKPLN-UDNBHOFDSA-N	514.673	7.392	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C	253530389	YNHQSVAFFONAPB-DDOOIJFSSA-N	548.896	10.444	30	50	KKEA	biogenic
CCN1/C(=C/C=C2\CCC/C(=C\C=C3/Oc4ccc(-c5ccccc5)cc4N3CC)C2=O)Oc2ccc(-c3ccccc3)cc21	685944231	FEXKQXBIFPDYJM-CPLXYNOFSA-N	592.739	9.447	30	50	KKEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCc2nc(C)cs2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443457	TYDBRBGUNUHWAR-BEWNLLIZSA-N	701.194	5.416	30	50	KKEA	
CCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCCCCCCC)CC[C@H]32)C1	1857525151	ZCBZQADTEIZSAG-HVJGMIABSA-N	542.889	11.198	30	50	KKEA	
C=CCCC1(C(=O)N[C@H]2CCCN(C(=O)[C@@H](CC=C)CC(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1	1875293972	JDBZOCNTJWLJEI-ZEQRLZLVSA-N	503.728	5.316	30	50	KKEA	
C#Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C(=O)N2Cc2cnn(CCOC)c2)c1	1875351509	YXJRQPNVHUPWLE-WTODKSLBSA-N	590.920	5.632	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	651819	OMZADOWJJZXNFY-NGQVCNFZSA-N	509.602	5.809	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1Br	2757363	OOIYOTHDXROHHZ-PIIWDFAUSA-N	584.938	7.349	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2)[C@H]1c1ccccc1	8445577	UZAYYQAXMWJCPB-HQBMZEECSA-N	540.373	6.914	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1	9435131	FLTKCNHAFRCLCN-DFHRPNOPSA-N	521.679	5.752	30	50	KKEA	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1	19857826	CSRXMRIKQNNVHE-JJEOQYAHSA-N	511.615	5.381	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccc(F)cc1	20081495	ITMOAXXAMSCISY-NDEPHWFRSA-N	516.613	5.633	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)cc1	20081759	MYUSLYCFSMBHGU-MUUNZHRXSA-N	533.068	6.148	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(C)sc1C	27551758	XGJOMJMVUSVRLG-DCEDVJGZSA-N	523.651	5.087	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	35913049	ZWACNLIJRQNJHX-KDLAUNOPSA-N	512.400	5.126	30	50	KKEA	
CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc2c(c1)sc(SC)[n+]2C	42685811	FKTJEGWGSVCCDG-UHFFFAOYSA-N	513.859	7.550	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	100561629	CCNDDAISOUEHNT-HVIPQOSHSA-N	537.656	6.459	30	50	KKEA	
CCCCCCCCCCCCCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	101016987	HCUJAOJDMJFRCE-UHFFFAOYSA-N	528.803	8.317	30	50	KKEA	
Cc1cccc(C)c1/N=C1\S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1	150364039	OHZPSLJFJNUQOI-BGXWMXDNSA-N	638.414	9.760	30	50	KKEA	
CCCCCCCCNC(=O)/C(=C\c1ccc(-c2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCCCCCCC)cc2)cc1)NC(=O)c1ccccc1	150548478	BOQDLZOJSRJHDU-XXMFJUJNSA-N	755.016	9.849	30	50	KKEA	
COCCO[C@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H]1OP(OCCC#N)N(C(C)C)C(C)C	204938626	ZLOKLUONKGURQI-UKVDREIUSA-N	804.878	6.153	30	50	KKEA	
COc1c2c(cc3c1[C@H](C#C[C@]1(O)C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)N(C)CC3)OCO2	253531159	MCUPXNVFHLLYNR-HYUFRADVSA-N	531.693	5.219	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	253533243	DUFLDRKJKWPJLH-UHVMEOCJSA-N	570.771	5.692	30	50	KKEA	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cc3c(cc2Cl)OCO3)cc1	708014	CKODWWPLGXLAEV-WRHNGFHOSA-N	536.024	5.925	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	3663892	IACBYSJXWZWECX-NRFANRHFSA-N	529.862	6.083	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C	9177023	DAEWUFPAPPTWTM-VWLOTQADSA-N	533.496	6.401	30	50	KKEA	
COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	9635920	UCZITECQZOFINN-BNHRFMORSA-N	516.597	6.611	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1	19770393	QYPCEJDCLIVNLB-FKAPRUDGSA-N	523.629	6.199	30	50	KKEA	
N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Br)cc3)nc1-c1ccccc1)CCCCCC2	19840928	SJWLXJWSKPNHJH-UHFFFAOYSA-N	512.455	6.536	30	50	KKEA	
CC(C)Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)cc1	20468815	GJTVWHJIZNELMQ-STBIYBPSSA-N	507.059	5.763	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl	97970922	MGXGBAZCRWJPQB-MUUNZHRXSA-N	567.513	6.801	30	50	KKEA	
CC(C)CC(NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)=C1C(=O)CC(C)(C)CC1=O	100233251	PTMIGKZUTGSHED-RUZDIDTESA-N	546.664	5.216	30	50	KKEA	
CCCCCCCCCCCCCCCc1c(N)c(=O)n(-c2ccc(NC(=O)CCC(=O)OC)cc2)n1C	100442545	DKCJQRFZALDSMF-UHFFFAOYSA-N	528.738	6.284	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCCCn1c(/N=C/c2cc([N+](=O)[O-])ccc2O)nc2ccccc21	100700867	TXBSKHAJHWQOAB-QFMPWRQOSA-N	506.691	8.882	30	50	KKEA	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)nc3=O)[C@H](OC)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	150344887	JRJMGDLRRSEUHM-MVHRPHEDSA-N	950.083	9.158	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150384580	CWDFQKGJCFRUKO-PRAQEBQASA-N	640.571	6.721	30	50	KKEA	
CCCCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	253501698	BFHMKTVRGVIFNE-QRMZEDTNSA-N	701.986	6.572	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C	253503513	QLSKKZPCPDCUDT-MNJPFAMGSA-N	573.734	5.820	30	50	KKEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253505589	LGDIDFRWJWLEEK-DQQSRIMSSA-N	600.844	6.719	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)O[C@H]5CC[C@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@]8(C)CC[C@H]76)C5)CC[C@]4(C)[C@@H]3CC[C@]12C	257350553	YJQMQSBLTADNMY-HWXKFYLMSA-N	835.377	15.084	30	50	KKEA	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@H]6CC[C@]6(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]76)C5)CC[C@@]4(C)[C@@H]3CC[C@]21C	257350555	YJQMQSBLTADNMY-VYBXHQPHSA-N	835.377	15.084	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496874	LALGUHSIWLNTNW-ZDPULCHCSA-N	863.120	8.837	30	50	KKEA	endogenous,in-man
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O	2757359	XBFRAEIYRPJVJA-DJUQAAIZSA-N	525.601	5.385	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)c(C)c3)[C@H]2c2ccccc2F)nc1C	5927725	GLTAZSUVMUFFPX-JOCHJYFZSA-N	536.581	5.423	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	8780638	FFADTWNXPGLRJO-IDISGSTGSA-N	507.652	5.449	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1	20057127	SUMTVFBJLNSVMG-MUUNZHRXSA-N	514.622	5.716	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	100701554	RKTPESRLLUFWJE-JOCHJYFZSA-N	523.014	7.795	30	50	KKEA	
COC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340135	XCSZRHBSQLYKOK-DOAVWBMOSA-N	842.136	8.707	30	50	KKEA	
CCCCCCCCCCCCSC(=S)S[C@@H](C)C(=O)Oc1cc(OC(=O)[C@H](C)SC(=S)SCCCCCCCCCCCC)cc(C(=O)O)c1	150369176	GOLRGLNMILBFFI-CONSDPRKSA-N	819.321	13.317	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)ccc1Cl	150390437	REKKSJAUNZHFPZ-UHFFFAOYSA-N	785.400	10.389	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	150662933	RFHOVXJLKWHJPN-FTBPSBKWSA-N	628.644	6.433	30	50	KKEA	
COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1	263584803	AUQAOGNGMOZTFR-UAWDSHSBSA-N	578.617	6.391	30	50	KKEA	biogenic
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccc(OC(F)(F)F)cc3)c1)=C2	263587292	FGSPPHGKMCBLOY-UHFFFAOYSA-N	619.390	6.049	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	1501016459	XIBQVFRCUJZPTP-PZWVBASKSA-N	943.099	8.954	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	1501017379	VOZHMDQUIRUFQW-JSDZTTLMSA-N	890.250	5.992	30	50	KKEA	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(CC)(CC)NC(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1	1875294355	FWKICKBGSLLDHE-SANMLTNESA-N	647.238	5.596	30	50	KKEA	
COc1ccc(-n2c(SCc3ns/c(=N/C(=N/c4ccccc4)c4ccccc4)n3C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1	2325834155	CLIOTKIHEISEKZ-IXFFOWNPSA-N	706.963	8.373	30	50	KKEA	
Cc1ccc(F)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1Cc1cc(-c2ccccc2Cl)on1	2325874353	JRLMMJDEAOXDAG-AYGSIMBASA-N	563.054	6.911	30	50	KKEA	
COc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4cccc(OCC(C)C)c4)nc4ccccc34)c2C#N)cc1	2789132	QKRMNJMDZGNSJB-UHFFFAOYSA-N	547.680	8.106	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	2925157	UMHJYYJRRFWNON-DWXRJYCRSA-N	570.480	5.877	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)c(C)c1	5919032	NDRQCXFLXLLRHD-OAQYLSRUSA-N	524.570	5.257	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	8398939	BOQPLAUTHCGLAV-GPNASLBKSA-N	545.595	6.818	30	50	KKEA	
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1	12416284	VEMVMQGEMHQTFH-DNOBIOAJSA-N	500.620	5.766	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(Cl)cc1	17166807	FSEKYVOGXCJFNB-GVXSCFBNSA-N	524.013	5.063	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	85552430	YMYQEDCYNANIPI-DYJXBSQNSA-N	728.109	8.167	30	50	KKEA	endogenous,in-man
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	253501911	MIROITGPMGDCGI-IHHRVSGFSA-N	526.802	8.139	30	50	KKEA	
COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1c(C)n(C)c2ccccc12)N(C)CC4	263585929	NYGJXBLVJXVPEN-UHFFFAOYSA-N	550.655	6.539	30	50	KKEA	biogenic
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	1857533455	RJECHNNFRHZQKU-OFDPYHONSA-N	651.117	13.977	30	50	KKEA	
COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)N2C[C@H](c3ccc([N+](=O)[O-])cc3)S/C2=N\c2ccccc2)cc(OC)c1OC	2325833664	PPUKPVSPGYCYER-SXXJCKCTSA-N	672.763	8.274	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccc(N3CCOCC3)cc2)cc1	1132792	RNAXQDLMVGWBAM-WBBHLRKXSA-N	554.643	5.230	30	50	KKEA	
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCCCCC[N+](C)(C)C)OC(C)=O	43860512	IJAODKNFSHBTDQ-SSEXGKCCSA-O	580.808	7.816	30	50	KKEA	in-vitro
CC(=O)O[C@@]12[C@H](OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	95876728	GTNCUWBKHZZECN-IXTPSRJDSA-N	688.902	6.583	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	150343567	KVCNQKCHCPELNN-JHXSWNAYSA-N	777.269	15.424	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1	150480666	GDEKCWPZDGMJFY-UHFFFAOYSA-N	642.778	5.407	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H]1CCC[C@@H]1Cc1ccco1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@@H]1CCC[C@H]1Cc1ccco1)C(=O)C(O)=C2C(C)C	150647010	DDRBNBPZMCJPOK-HOOQWTRUSA-N	813.004	10.267	30	50	KKEA	biogenic
O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1	253414950	ZDZGBVOUYSZUAD-KXQYWQJRSA-N	529.470	6.135	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253499669	LXCNPSDULNZQOW-REUCBCSMSA-N	572.874	9.262	30	50	KKEA	biogenic
COc1cc([C@@H](CC(=O)NCCNc2ccnc3cc(Cl)ccc23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824596101	MAMIQXKNIOZGJX-ADWAARGASA-N	736.605	6.410	30	50	KKEA	biogenic
C=C(C)COc1ccc([C@H](CC(=O)OC)C2=C(O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1	888090459	AKEGPYUCWDWZTN-NQNGNYMJSA-N	571.022	5.394	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(CC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O	1857526100	KQKIBPHENIYGEF-PZDRBKGLSA-N	741.990	5.238	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc3c(c2)OCO3)cc1	667069	XZQVKCKCZMCGHC-YUDQIZAISA-N	523.585	5.529	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	1074845	YVTMKFZLGNUODL-WTYVLRPYSA-N	512.606	5.092	30	50	KKEA	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2775903	OEKLECLGOFBCOF-AVRWGWEMSA-N	528.874	6.663	30	50	KKEA	
O=C(/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1	4528576	KTEQXHMHJICXAJ-QLYXXIJNSA-N	524.356	5.808	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	6921193	IMQDQLFUWRBGGN-UHFFFAOYSA-N	577.123	16.240	30	50	KKEA	biogenic
CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2ccc(Br)cc2)C(=O)C1	12402128	ASXJTZWQRRRPBY-UHFFFAOYSA-N	509.400	5.150	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O	20131470	PQOMCGNAQRDPCK-MHZLTWQESA-N	524.658	5.054	30	50	KKEA	
COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	59738353	QHDZOUXNYRICSH-AREMUKBSSA-N	594.449	6.458	30	50	KKEA	
O=S(=O)(Oc1ccc2ccccc2c1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccc4ccccc4c3)ccc1-2	94815667	KLLXAZIVRXBUDO-UHFFFAOYSA-N	607.665	6.735	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1	100556766	ZBZIWEHLDQVTOK-XYFQYJLHSA-N	553.655	5.825	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C	100677211	OVVOIUDJPYTSCC-LJQANCHMSA-N	549.407	6.165	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	101641659	KMYVNIRAPYPYIF-OSKSLMEKSA-N	508.058	6.832	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1	150435685	HVHKVIAFIOCFPO-CBOKBIJUSA-N	648.737	7.232	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C	150445219	CIXDOCCDZHMTLZ-DDLSXHCZSA-N	654.741	6.556	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC	150646618	AWFITIJUTFEUSA-XIFFEERXSA-N	711.862	8.361	30	50	KKEA	
CC1=CC(C)(C)N(C)c2ccc([C@H]3C4=C(C[C@@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226073939	RGFKHWGSRVKPLN-HEIROHQZSA-N	514.673	7.392	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496871	LALGUHSIWLNTNW-QYEHFYNESA-N	863.120	8.837	30	50	KKEA	endogenous,in-man
COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c1)=C2	263585604	KOJGEZVBMSBGLR-VQHVLOKHSA-N	605.441	5.279	30	50	KKEA	biogenic
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	1501015309	ZAHARQGLYKGAHR-CQHQYCBPSA-N	817.136	8.224	30	50	KKEA	
CCCCCCCCCCCCC/C=C/C[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC	1501017204	FMFNXDMCTWCFHC-AOHUBLAZSA-N	601.894	10.709	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccsc1	1123310	DBSVHYMFSKJTGX-NGOKVRLYSA-N	530.646	5.774	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1	2926479	HOZIATCLFCATPS-WVXBCFDCSA-N	544.047	6.332	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC	4081672	IWMJWWNRHGYHOW-NHRFMIRVSA-N	518.613	7.476	30	50	KKEA	in-vitro
COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSc1nc(C(F)F)cc(C)c1C#N	20353192	BKYNCUGJQWVBKA-XODNFHPESA-N	503.644	5.631	30	50	KKEA	
COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1	27546883	CDBYNNPHLRBDIF-OLILMLBXSA-N	512.581	5.843	30	50	KKEA	
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(C(=O)OC)cc1	53359645	IBKWWBSFNCQSPU-QNLPTKCRSA-N	540.635	7.093	30	50	KKEA	
FC(F)(F)C(c1nc(Nc2ccc(Br)cc2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F	95100402	RPFLVIYROQETOE-UHFFFAOYSA-N	687.123	8.227	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	100215031	IIOZDKKEHXOSQN-DEOSSOPVSA-N	561.388	5.678	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCCCC	101683511	JEMDXOYRWHZUCG-DIPNUNPCSA-N	609.033	12.984	30	50	KKEA	
C=C1CC[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	102318147	ROPOVFIXBPKJSE-ZWXTXWETSA-N	576.865	11.173	30	50	KKEA	
CC1(C)[C@H](n2oc(=O)n(-c3cccc(C(F)(F)F)c3)c2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1CCc1ccccc1F	150415610	RPLLGDZEJFCJFH-QHCPKHFHSA-N	624.513	6.231	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CCCCCCCC(=O)O	205690831	MHQWHZLXDBVXML-JGCGQSQUSA-N	538.898	11.336	30	50	KKEA	in-vitro
CCCCCCCC[C@@H]1[C@H](CCCCCC)CC[C@@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)[C@H]1CCCCCCCCOC(=O)c1ccc(OC(C)=O)cc1	245189246	GRQBQBFHMNSGNT-NNVOFVPTSA-N	861.258	14.992	30	50	KKEA	
CC[C@@H]1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1	252337713	WAYNACVIGQUKGN-SEYVNIDRSA-N	514.665	8.701	30	50	KKEA	
CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@](C)(O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC2)CCO1	253503185	JFBCPEYXJIIHIY-DLLCAVCZSA-N	558.760	5.238	30	50	KKEA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc(-c3cccc4ccccc34)nc2C#N)cc1	2050025199	YZRNVDNORCTPFH-UHFFFAOYSA-N	539.595	6.548	30	50	KKEA	
COc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC	667046	SWKHBNIKHUSKEA-JHOBJCJYSA-N	558.074	6.505	30	50	KKEA	
N#Cc1c(SCC(=O)Nc2ccc(Br)cc2)nsc1SCC(=O)Nc1ccc(Br)cc1	1858125	CUIZKCMPWXWSEV-UHFFFAOYSA-N	598.367	6.001	30	50	KKEA	
C=CCn1c(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)nc2sc3c(c2c1=O)CCCC3	1896210	NSOVGPUWCNUQJX-UHFFFAOYSA-N	557.663	6.924	30	50	KKEA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)c2C#N)C1	2107760	VOMRAAQMCPCKQK-INIZCTEOSA-N	505.594	6.670	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc3c(c2)OCO3)cc1	2776365	OJZQBRJZAKMTEF-FWUCURJTSA-N	553.611	5.408	30	50	KKEA	
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)Nc1ccccc1	2840337	VNYCYAJPUNUMNG-UHFFFAOYSA-N	591.148	7.072	30	50	KKEA	
COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1	3629160	ICLYCBXNLMBGJM-DCEDVJGZSA-N	561.009	5.226	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1	4046883	VZYHJVWPCSXMQG-FUFSCUOVSA-N	502.655	5.474	30	50	KKEA	
CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1	8387063	YYIQQCMJCXWIPL-UHFFFAOYSA-N	648.550	7.587	30	50	KKEA	
CCCCCCCCCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O	8448986	SSXITTJZUBUNDN-UHFFFAOYSA-N	539.327	8.141	30	50	KKEA	
CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(CN3CCCCC3)c2O)c(O)c(CN2CCCCC2)c1	60290853	QWZFCHMBYWXSLV-HKPCBFNZSA-N	628.946	8.514	30	50	KKEA	
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2c[nH]nc2-c2ccc(OC)cc2)CC1	101366750	SEJFCPVGVJSJCT-UHFFFAOYSA-N	535.117	6.188	30	50	KKEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3cc(-c4ccc(/N=C/c5ccc([N+](=O)[O-])cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1	106750272	VPKVJFKWVPOEPZ-DNJOOXRZSA-N	604.626	8.795	30	50	KKEA	
Cc1cc(-c2ccc(/N=C/c3cc(Br)cc(Br)c3O)c(C)c2)ccc1/N=C/c1cc(Br)cc(Br)c1O	150349564	UIQGHMLZYREZTO-AWNSZPOUSA-N	736.096	9.933	30	50	KKEA	
COc1ccc(CCNC(=O)CSc2nc3ccc(/N=C/c4ccc(Sc5nnc(C)s5)c([N+](=O)[O-])c4)cc3s2)cc1OC	150361384	FYKNLDFJHFWCSJ-IBBHUPRXSA-N	666.832	6.734	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F	150385500	QSTAMEPSOLLUIP-DCEDVJGZSA-N	629.537	6.721	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(Br)c(-c3ccccc3)c2C(=O)OC)nc2scc(-c3ccccc3)c2c1=O	150472338	SFSDRAGJHIEYGE-UHFFFAOYSA-N	652.617	7.319	30	50	KKEA	
CCOc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(C)=O)=C(C)N=3)ccc1OCc1ccccc1C#N	245328206	UEKQUEYZVKCVPM-DHUJRADRSA-N	629.738	5.835	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cc1COc1cccc(C)c1C	252430739	HKRBWQFLFNXGLI-QAAXWWCYSA-N	536.716	7.928	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	666855	SGQWEAFHYMBTET-DLLPINGYSA-N	539.628	5.817	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC	1111143	BYNGKQIGCKRECE-HEIROHQZSA-N	568.670	6.030	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2sc3c(c2c1=O)CCCC3	1896068	XRHZDSVCTFJJGP-AWEZNQCLSA-N	510.710	5.312	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1	2923167	YSEBWIDQSSRRPZ-DFBJGRDBSA-N	516.490	6.651	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1	5355640	VISQEGCSWZUJIJ-HSZRJFAPSA-N	550.633	5.599	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1	19855398	MHANWIIDIMKKSF-JMWMNHOVSA-N	503.595	5.324	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1OC	97966970	OBPUFAPSYROPSV-LJAQVGFWSA-N	545.632	5.596	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100669460	ZTCJSNNBQMAOMF-NFQMXDRXSA-N	581.432	7.468	30	50	KKEA	
O=C(/C=C\C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150342564	KTDHXHZTHVKJGC-UPHRSURJSA-N	808.244	8.887	30	50	KKEA	in-vitro
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	150343195	PJIMUKRRXVIXOA-UHFFFAOYSA-N	714.178	10.077	30	50	KKEA	
Oc1ccccc1/C=N/c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc(/N=C/c6ccccc6O)cc5)nc5ccccc45)cc3)c3ccccc3n2)cc1	150346830	CFOBEVQMWVEGHF-ZAPDOKAZSA-N	724.824	11.153	30	50	KKEA	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150457709	MKHIVYJSBDUFCO-VGZNNGDKSA-N	692.259	8.011	30	50	KKEA	
CCCCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1=O	150636727	GPSDMFFPRIIGBF-YBVRYEMDSA-N	752.817	5.968	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	164336694	NEPMGWKMTJULCI-UHFFFAOYSA-N	714.178	10.077	30	50	KKEA	
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(CCCCCCCCCCCC)c1ccccc1-c1ccccc1	169816881	AGSJVOXUIYBWLI-UHFFFAOYSA-N	689.286	16.772	30	50	KKEA	
Cc1cc(C)nc(N/C(=N\C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccc(F)c(Cl)c2)n1	239128729	KRJCAEGTKWPYPW-RQTOMXEWSA-N	577.060	5.079	30	50	KKEA	
O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Nc1ccccc1N=Cc1c(O)ccc2ccccc12	252438311	WYBOOCFNYIDSEO-UHFFFAOYSA-N	615.483	7.512	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	253502001	UBZJGEIINGIMGY-XTUOYCBBSA-N	543.789	5.911	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN=c1nc(Cl)nc(Cl)[nH]1)OC(=O)CCCCCCCCCCCCCCC	504338722	CVQAWLQUDQPEPS-PGUFJCEWSA-N	839.924	11.563	30	50	KKEA	
CCCCN1/C(=C/C2=C(O)/C(=C/C3=[N+](CCCC)c4ccc(-c5ccccc5)cc4C3(C)C)C2=O)C(C)(C)c2cc(-c3ccccc3)ccc21	685944276	IAZTZSWSDXOWCG-UHFFFAOYSA-O	661.910	11.000	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCC	1501017340	ONDPKGSAWAOCRS-CLFLIAFRSA-N	744.108	7.138	30	50	KKEA	
Fc1ccc(N2CCN(/C(=N\c3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)c3ccccc3)CC2)cc1	1857799706	VBYOUWOFJVRYFF-BBTNWVSFSA-N	553.106	8.170	30	50	KKEA	
C[C@@H]1CN(c2ccc(CNC(=NCc3ccc(Br)cc3)N[C@H]3C[C@@]3(C)c3ccc(F)c(F)c3)cc2)S(=O)(=O)C1	2325831578	KGNSEWKSSXEPGW-FNFCYJGBSA-N	617.560	5.479	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461072	YUECDQJVSAGNMJ-HEIROHQZSA-N	568.670	6.117	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	2757969	BZDXZHAFLZLXTN-UBOZLPQGSA-N	567.682	6.598	30	50	KKEA	
CCN(CC)c1nc(N/N=C/c2cc(Br)cc(Br)c2OC)nc(Nc2cc(C)ccc2C)n1	4017862	YGCLIMLYAJQDDC-LGJNPRDNSA-N	577.325	6.058	30	50	KKEA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)cc2)n1	6348543	RTEDTUYJNQZWBG-UHFFFAOYSA-N	598.632	5.578	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	8413569	GOKRAMHFHPNPJA-OAQYLSRUSA-N	500.824	5.740	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	16730896	PWCOVFORRURBFT-MHZLTWQESA-N	516.594	5.446	30	50	KKEA	
COc1ccc([C@@H]2C3=C(C[C@H](c4cccc([N+](=O)[O-])c4)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC	17028939	VECBMELOEXSNLQ-AFJIDDCJSA-N	513.550	5.533	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	19848616	FNOWZTMNFWPNII-GKVSMKOHSA-N	512.002	5.291	30	50	KKEA	biogenic,in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)ccc1OCc1ccccc1	53319398	BSZNIECWIAQEGG-SANMLTNESA-N	549.465	5.476	30	50	KKEA	
O=[N+]([O-])c1ccccc1Nc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1	95100404	RTSGLJDSCQCGSK-UHFFFAOYSA-N	653.224	7.373	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(Br)cc2)cc1	100559258	CHOIIYMVGMMRQX-MUAVYFROSA-N	558.472	6.563	30	50	KKEA	
CC1(C)C(=O)/C=C\C(=O)C(C)(C)[C@]23CC[C@](O2)(c2ccccc23)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)[C@]23CC[C@]1(O2)c1ccccc13	101016011	KBRNEYQXHMOIJA-AUKFHNDESA-N	620.786	7.323	30	50	KKEA	
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	103667024	NLYKDVVWGQZEED-OITMNORJSA-N	532.416	6.325	30	50	KKEA	
COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3ccc4c(c31)O/C(=C/c1cccnc1)C4=O)c(=O)n2CC(C)C	218027580	BPYJYHXKGILTJK-FXDWWMIYSA-N	522.557	5.118	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	252694951	SDHVZZNSELMHOH-XRVALWPZSA-N	575.750	5.455	30	50	KKEA	biogenic
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(OC)c(OC)c3OC)C5=O)c(O)nc2c1	263585417	IIEZQXFIKAONHK-BTMMFNIDSA-N	555.539	5.032	30	50	KKEA	biogenic
C=C(C)COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)ccc1OC	409415552	ORWLDVMOQWYXHW-OAQYLSRUSA-N	528.557	5.882	30	50	KKEA	biogenic
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2coc3ccccc3c2=O)cc1	1152097	GZGHGWNTPDSGEM-OLILMLBXSA-N	553.636	5.968	30	50	KKEA	
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3I)c2C#N)cc1	8406027	CJCCNOVTTHMXNH-UHFFFAOYSA-N	577.447	6.631	30	50	KKEA	
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OC)c2)sc2c1CCCC2	12416439	DIONAVCOIWARDS-HSZRJFAPSA-N	506.624	5.029	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1OCc1ccccc1	100561792	VASDZXMKSPFRGD-UTONBFNKSA-N	586.128	7.488	30	50	KKEA	
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1[C@@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1	100660269	MAJBDWQUVDTCDL-RWESQFFUSA-N	616.760	10.228	30	50	KKEA	
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12	103576196	CHUHNWOCANGNIR-KIBIPHAFSA-N	593.766	5.393	30	50	KKEA	
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	253503397	LTSNJOBYKAGBLS-VMTVYFIJSA-N	632.882	9.131	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CN7S(=O)(=O)c7ccc(C)cc7)[C@@H](C)[C@H]6[C@@]5(C)CC[C@H]43)C2)cc1	253505810	MHKJDWCGADZSMG-LRKIKLHPSA-N	722.026	8.418	30	50	KKEA	biogenic
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)nc1C	631377	ORGRCOUWMCHZCD-LJQANCHMSA-N	512.971	5.073	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	2772118	JGEPFAQMWNWLRQ-VOIUYBSRSA-N	532.420	5.259	30	50	KKEA	
CCN1/C(=C\C=C\c2n(CC)c3ccc(C#N)cc3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21	3127914	VWPSKLYAYVPYII-UHFFFAOYSA-O	555.680	5.539	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O	4068269	UOFXXVJASTWENW-NGQVCNFZSA-N	509.602	5.896	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(N(C)C)cc1	4788228	NWEYUORBMKDAQU-HEIROHQZSA-N	567.686	5.779	30	50	KKEA	
CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1	8221218	SJWWTRQNNRNTPU-ABBNZJFMSA-N	658.920	8.692	30	50	KKEA	biogenic,in-vitro
CCn1c2ccccc2c2cc(/C=N/c3cc(S(=O)(=O)c4ccc(O)c(/N=C/c5ccc6c(c5)c5ccccc5n6CC)c4)ccc3O)ccc21	150339552	XBKXXYIOOZWSQI-PJUICVFASA-N	690.825	9.687	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	150354721	AFLXUGKIZQFJJI-FOQOAFKKSA-N	831.361	16.761	30	50	KKEA	endogenous,in-man
O=C(CSc1nc2ccc(/N=C\c3ccc(I)cc3)cc2s1)Nc1ccc2c(c1)oc1ccccc12	150356110	YRQIOCYQUAJCCS-MNDYBZJGSA-N	619.509	8.282	30	50	KKEA	
C#CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc1I	150390298	OVUXLLXGAPJRHV-GZTJUZNOSA-N	633.270	5.322	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(Br)cc2)nc1C	150391956	DLKSEEIAABETHR-CJJGVWJISA-N	647.547	6.904	30	50	KKEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@@]4(C)CC[C@@]23C)C1(C)C	239302891	FTQDJVZNPJRVPG-XDAQOHOPSA-N	512.731	6.983	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC(=O)Cc2ccccc2)O[C@](C)(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1772493097	FHIQZEQQWVCHGV-SQGINLDNSA-N	661.833	5.890	30	50	KKEA	
C=CCCC[C@H](C(=O)N[C@@H](CNC(=O)c1ccccc1OCC=C)c1ccc2ccccc2c1)c1ccccc1	1875293951	IUXIZTOYYBUFCW-CDZUIXILSA-N	532.684	7.132	30	50	KKEA	
CCCCOc1ccc(-c2c(C#N)c(SCc3ccccc3C)nc(C)c2C(=O)Nc2ccccc2)cc1	2952872	JWHMTAOVXRZXEF-UHFFFAOYSA-N	521.686	7.961	30	50	KKEA	
CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2	9985185	GSOPHVKPNXSDEW-LJQANCHMSA-N	504.475	5.543	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	85552428	VJLLLMIZEJJZTE-NNTBDIJYSA-N	700.055	7.387	30	50	KKEA	endogenous,in-man
CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	100096970	YCAZFHUABUMOIM-JUBNYKKYSA-N	555.712	5.394	30	50	KKEA	in-vitro
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	100672274	BKQUJOIEEBCSNT-PMERELPUSA-N	554.643	5.263	30	50	KKEA	
O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cccc(I)c3)cc2)[C@H]1c1ccccc1	105978986	VQQYMPGBTGRFNS-WHEGXDIJSA-N	526.377	7.143	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	150650498	VQFKFAKEUMHBLV-CUKPYSGWSA-N	858.340	10.483	30	50	KKEA	
CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C	169982896	FMZQNTNMBORAJM-UHFFFAOYSA-N	639.088	13.438	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	230026655	GCYRJTFRLLVFBM-NQHRYMMQSA-N	605.644	5.323	30	50	KKEA	
C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533357	IOHDWTBLCTZIIO-DDHAMGGJSA-N	561.723	5.366	30	50	KKEA	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](C)[C@@H]4O[C@@]45C[C@@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@]12C	257355867	DCEURDVASYPZBM-XXXVONJJSA-N	520.798	8.711	30	50	KKEA	
COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Br)cc2)c1C#N	1814240	ZXYMQVIGYALKSX-UHFFFAOYSA-N	515.432	7.033	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC	2757967	NNIVVZZCNIJWNM-FQRUVTKNSA-N	507.652	5.362	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)nnc1-c1ccccc1O	2853103	SRUUNQIYUAZSAZ-UHFFFAOYSA-N	559.717	5.438	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2927716	FNKHDHDZRLJJRX-BVZFJXPGSA-N	534.867	6.588	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(N)c(C(=O)Nc4ccccc4C#N)sc3n2)cc1	8742096	ZKXYZMHJMSLILT-UHFFFAOYSA-N	506.587	6.354	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9358228	IKYOLTCLRRDVCK-DJUQAAIZSA-N	518.569	6.281	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1	20065765	AAXBXHZDSPFUNY-MUUNZHRXSA-N	520.714	6.247	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F	59901610	UFJCIRSXDKHYSF-HSZRJFAPSA-N	526.342	5.105	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	85605807	IYCYEZLMOLRFAN-XSXRAWBPSA-N	643.947	5.827	30	50	KKEA	in-vitro
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1OC(C)C	97966847	FOBUOIKFHJJRTL-RUZDIDTESA-N	547.479	5.390	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc(Br)c1	97966916	KBLOTZLXUJBOEP-NDEPHWFRSA-N	577.519	6.257	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	100650258	JDVIMBPMMNLEFY-NRFANRHFSA-N	545.821	5.648	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl	100702090	RCCTVJDTQDRAKX-GOSISDBHSA-N	527.902	5.843	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccccc1[C@H]1C=NN(c2ccc(S(=O)(=O)O)cc2)C1=O	100854449	YJPOGYNOFMQAQV-GDLZYMKVSA-N	556.769	7.910	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CCCCCCCCCCCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	150360123	FOLJTMYCYXSPFQ-CJKAUBRRSA-N	875.235	8.229	30	50	KKEA	
O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1	150433210	RPRIMFQWZFVAEE-JOCHJYFZSA-N	616.460	5.974	30	50	KKEA	
COc1ccc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1COc1c(F)c(F)cc(F)c1F	169620009	AYBWPKYDULKECL-WYNJOCFVSA-N	580.622	7.867	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12	169682516	OZCQRHAJPIKACS-AFHCZAQNSA-N	526.755	7.188	30	50	KKEA	biogenic
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1	245228737	DPRXSYGUKXKSER-RDCWZDOOSA-N	598.526	7.724	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C	253533089	AFMDVWTXOYCNIM-UOWQZYARSA-N	529.725	6.367	30	50	KKEA	biogenic
CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1	253534182	CWJKYZBNMBLVGW-JSJQMACISA-N	542.845	8.705	30	50	KKEA	
C=CCCC[C@@H](C(=O)NC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1)c1ccccc1OC)c1ccccc1	1875294936	YPZTUDOXCQBVAZ-QIKUIUABSA-N	686.274	7.457	30	50	KKEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2F)cc1C	5355383	HNOMQTASAGKFLZ-JOCHJYFZSA-N	538.597	5.647	30	50	KKEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccc(OC)cc1	12413072	WWWRZGSZZCSVQG-VKIDHGPPSA-N	519.594	5.606	30	50	KKEA	
COc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Br)c1O	16677414	YZXYVMADWYKENE-BUNZEZOSSA-N	509.425	5.836	30	50	KKEA	
C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O	17729782	URPIZUBLFQVPTE-UHFFFAOYSA-N	501.460	6.983	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C	100677185	LOODHLIENQRIPE-HSZRJFAPSA-N	566.607	5.432	30	50	KKEA	
CCCCCCCCCCCCCCCCOc1ccc(-c2c/c(=N/NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)c3cc(S(=O)(=O)O)ccc3n2C)cc1	150610257	ALKKNZZCRWYYDE-IHFXRMRWSA-N	769.983	8.150	30	50	KKEA	
N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCCC(=O)O[C@@H]1CCCC[C@H]1[S@@](=O)Cc1ccccc1	169618334	LWFZMPQZNNSCAO-VHZTZSKFSA-N	586.804	7.634	30	50	KKEA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC	214578997	CKSBRWXVWDFKJD-FSYQSAIDSA-N	907.459	18.205	30	50	KKEA	endogenous,in-man
COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1	217979972	MLJOPEWPVWUGFM-PFQJNYNCSA-N	549.579	5.778	30	50	KKEA	biogenic
C=C1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1/CCC[C@]2(C)C[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H]12	248274634	RNSFJPLUMBHVCW-FINHQSSBSA-N	590.761	9.322	30	50	KKEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@@H](CCC(C)C)[C@H]3CCOC(C)(C)C3)C(=O)[C@@]12C	253404728	HYCNKKGGDFCLBZ-ZLZRCYAOSA-N	567.723	5.806	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]5(C)CC[C@@H]43)C2)cc1	257348039	AVQBQWFDIBNPRK-CSDYBOMGSA-N	552.865	9.132	30	50	KKEA	
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C)C[C@@H]2CNC(=O)[C@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1	1875295144	RTPPAAOVBKNNCJ-JCVFDAPQSA-N	768.299	5.816	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)CC2)ccc1[N+](=O)[O-]	1875320065	FIHKGCUJNKBAIT-HKBQPEDESA-N	673.617	5.823	30	50	KKEA	
Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)c2C#N)cc1C	2802194	BYDAMTRLFSUWLX-UHFFFAOYSA-N	541.929	7.242	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc3c(c2)OCO3)cc1	29747957	BEOFNPMJUXRYNE-BGOLNKOXSA-N	568.626	5.441	30	50	KKEA	
Cc1ccc(S(=O)(=O)Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	106693971	XVAIFAXEBVRSBD-UHFFFAOYSA-N	597.418	7.584	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	118917995	HOMPZGISDANFBM-IQKAZFNHSA-N	512.888	10.525	30	50	KKEA	
CCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(Br)s2)sc1Br	150387437	HTSYYLNTMSXYHZ-UHFFFAOYSA-N	660.710	13.928	30	50	KKEA	
CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O	150576395	UBWOIHANLIOXHE-OVVQPSECSA-N	634.592	7.496	30	50	KKEA	
FC(F)(F)[C@@]1(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C(F)(F)[C@]1(F)C(F)(F)F	168519509	XXIWRQOSNDBYRY-NXWJNSQMSA-N	500.070	6.353	30	50	KKEA	
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2CCCCCCCC)C1	253502614	MXGAOIRJBACCEY-DNNNHPQXSA-N	568.971	12.149	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)O[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)CCO1	253506621	WAIWYFATGIMSTF-RYAKBNBCSA-N	603.844	7.244	30	50	KKEA	biogenic
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C	306147384	YHSSHPWVFALMBA-MNOAYRNDSA-O	767.106	12.158	30	50	KKEA	
CC[C@H](C)[C@H](NC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	822645990	NJGLYXNVJFEDQT-HHVIQTLASA-N	818.320	5.319	30	50	KKEA	biogenic
CCc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1	1461027	VVUSIEWIPOJDNR-GOXGLGGOSA-N	536.672	6.575	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	2775325	LZZPYYAOPMYTBQ-QYBDOPJKSA-N	542.028	5.004	30	50	KKEA	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC	35982126	LQIXZGMQNMHKER-OIXWISFJSA-N	510.030	6.061	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@H]21	248063171	QKQNOFCJKOGRRS-ZRDZJBIISA-N	600.513	5.847	30	50	KKEA	
CO[C@@H]1C[C@H](O[C@@H]2C(C)=CC[C@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@@H]4OCC(=CC=C[C@@H]2C)[C@@]43O)O[C@H](C)[C@H]1O	936069350	AFJYYKSVHJGXSN-UEQQUVOPSA-N	769.973	6.070	30	50	KKEA	
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1	1501054814	WSPHMGORSRQULF-UHFFFAOYSA-N	719.815	7.230	30	50	KKEA	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H](NC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)ccc1Cl)C1CCCCC1	1875294158	BSZCGOMUOMJFKZ-XZWHSSHBSA-N	707.721	6.639	30	50	KKEA	
C=CCn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	16474461	KLVFWZGKHGGOGW-UHFFFAOYSA-N	503.049	5.068	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1	20101185	HNXMXTSQQVVODE-MUUNZHRXSA-N	520.714	6.247	30	50	KKEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1	20102975	WXPDNEINFVUVKP-MUUNZHRXSA-N	533.068	6.148	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C	100680377	MEFJPUUHPPBDOZ-SANMLTNESA-N	574.699	6.880	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C	150427654	QSUZWZDAXVEFJU-WGGXKBPPSA-N	642.730	6.549	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1Br	169699489	RGULMUQYYYLYQO-TWUWCHPWSA-N	582.491	5.550	30	50	KKEA	
COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3ccc4c(c31)O/C(=C\c1cccc(OC)c1OC)C4=O)c(=O)n2CC(C)C	217981539	NSICNGNGPNBYMH-PLIDZJGOSA-N	581.621	5.741	30	50	KKEA	biogenic
CO[C@@H]1O[C@@](OC)([C@H]2OC2(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	255221936	JVUGRGHUBITBGR-ICHSNPBQSA-N	514.747	6.690	30	50	KKEA	biogenic
C=CCC[C@@H](CC(C)C)C(=O)NC(CC)(CC)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1	1875294181	CMZYZSXQGNOEHL-VWLOTQADSA-N	602.241	6.755	30	50	KKEA	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H](C)C[C@H]2CNC(=O)[C@@]2(CC=C)CCCN2C(=O)OC(C)(C)C)c1	1875294869	XWXUGUQJVDMUPZ-DPVPUJOHSA-N	729.340	6.433	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	648699	ORXKFILONVNSBH-VWLOTQADSA-N	513.993	5.844	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(OC)cc2OC)cc1	861293	FVKCASZTZHJZDS-BNHRFMORSA-N	553.655	5.860	30	50	KKEA	
C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(Br)cc4)c3)c2C#N)C1	1427434	WPXIHYNIIXIHRQ-AWEZNQCLSA-N	530.469	5.560	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nc2scc(-c3ccccc3)c2c1=O	1811769	ILIDITHBBRRBOB-UHFFFAOYSA-N	551.715	5.769	30	50	KKEA	
CCOC(=O)c1c(NC(=O)CSc2nc(C(C)(C)C)cc(-c3ccccc3)c2C#N)sc2c1CCCC2	2074119	HQGSZFJZWHLGDS-UHFFFAOYSA-N	533.719	6.766	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	2494986	SJODODLOEVOIRU-MGBGTMOVSA-N	551.517	9.459	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cccc(F)c2)cc1	2792812	BIYAYBIXHBZDLP-JHOBJCJYSA-N	527.592	5.818	30	50	KKEA	
O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1	4282064	JDDBYUSATJLUEV-TWKHWXDSSA-N	508.603	5.431	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)nc(O)c1[C@@H]2c1cccc(O)c1	16286632	BOYRTHONCDJYLG-HXUWFJFHSA-N	504.568	5.289	30	50	KKEA	
CC[C@H]1CCc2c(sc(/N=C/c3ccc(OC)c(OCc4ccc(C)cc4)c3)c2C(=O)NC2CC2)C1	18196211	HIBKBFZZDKIXCS-DGAZYVLHSA-N	502.680	6.802	30	50	KKEA	
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C	84740168	TUPKOWFPVAXQFP-OFNKIYASSA-N	598.506	8.367	30	50	KKEA	
O=C(O)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681854	KZUSAXRVIONPJU-GSVOUGTGSA-N	514.078	5.716	30	50	KKEA	in-vitro
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(Br)cc2)cc1	100559265	CHOIIYMVGMMRQX-RNWIMVQKSA-N	558.472	6.563	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100573412	PAYVBYUVHZEZCN-XRHLQHRESA-N	600.937	7.054	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	118918038	IHAKLGIJTRDLFE-BSQZNYRKSA-N	510.847	10.198	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	150340158	CKIFXJXKYOEESC-UHFFFAOYSA-N	938.122	12.276	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccccc5Cl)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150441793	HIQIBUARVMFXSE-RIEKNRFYSA-N	682.223	8.013	30	50	KKEA	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150461448	NWBXBFHSXWCVNY-VMFRQMAUSA-N	631.751	7.098	30	50	KKEA	
COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc(I)c1OCc1ccccc1C#N	150580669	FCSXVCOKKWTGDU-KSEXSDGBSA-N	634.854	6.779	30	50	KKEA	
C=C(C)COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)ccc1OC	217797829	VXDYVOMHJKDTSM-GOSISDBHSA-N	530.529	5.284	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	253502535	IGWBMSNTXOWCIT-CIXHOLNQSA-N	550.893	10.412	30	50	KKEA	
N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Oc5ccc(C#N)cc5)cc4)cc3)cc2)cc1	2819982	IKWVIZPZKHPPRL-UHFFFAOYSA-N	550.574	7.519	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2ccccc2C)cc1OC	18096233	FZNJMVBEJCGEFK-FWUCURJTSA-N	522.645	6.321	30	50	KKEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1	19880614	NEYBMRWJRMEGLA-DWACAAAGSA-N	501.623	5.592	30	50	KKEA	biogenic
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2sccc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	25783567	KIXFEUJQJSGEGS-BCHFMIIMSA-N	522.592	7.076	30	50	KKEA	
O=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1O)C1=C(CCCC1=O)N2c1cccc(Br)c1	35352880	OXHPAFNHWPSMDH-UHFFFAOYSA-N	509.356	5.681	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	59706317	NQNFBJVDSBFERH-WHLCRQNOSA-N	614.964	7.444	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	100675291	PYGAFUIUNISNHN-MHZLTWQESA-N	604.769	7.524	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCC=C)c(OC)c2)nc1C	100680384	SXRQZGROTVDUCY-HHHXNRCGSA-N	618.708	6.330	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Br)c1	100732484	GFPALQJHYIMBPL-FTBPSBKWSA-N	568.464	5.172	30	50	KKEA	
COc1ccc(/C(=N/CCc2c[nH]c3ccc(OCc4ccccc4)cc23)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1	150348896	JEQUAAQFQQMOBK-CWAJCWQHSA-N	662.746	7.604	30	50	KKEA	
Cc1c(NC(=O)CSc2nc3ccc(/N=C/c4cc(I)cc(I)c4O)cc3s2)c(=O)n(-c2ccccc2)n1C	150358687	AQNWJVYRPADMFO-VVEOGCPPSA-N	781.439	6.490	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(Cl)cc1	150384855	UEJHZXGGYAISSA-RZDMPUFOSA-N	669.096	6.895	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cccc(OCc3ccccc3)c2)cc1OC	150436454	VRNOJHGSFGRXQW-WAQHJAAWSA-N	645.752	7.267	30	50	KKEA	
CC[C@@H]1[C@H]2C[C@H]3[C@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O	253501905	KQKIBPHENIYGEF-QZZUXSIHSA-N	741.990	5.238	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCC	85895019	YWZGQPJRQXHVQX-UMKNRRHWSA-N	553.913	8.534	30	50	KKEA	in-vitro
CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl	97950943	XLRFUNZHQKRYIV-OAQYLSRUSA-N	575.790	8.217	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	100562430	SGOZMXQSZXFNOA-RBTNQOKQSA-N	566.912	7.794	30	50	KKEA	
COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cc(Br)c(O)c(OC)c3)sc2c1	150459267	YBMJJZDVKGQPTH-ZHHPLPSFSA-N	625.453	5.179	30	50	KKEA	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150464420	UIGXRKOXTLMZAE-GRBPGWBESA-N	712.677	8.274	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1	150475042	RZKRRPNSZGSDHP-UHFFFAOYSA-N	706.946	10.037	30	50	KKEA	
COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)cc1	257349759	QXRPSLNMUAFPCB-RYKHXEDXSA-N	544.864	10.015	30	50	KKEA	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H](NC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)ccc1Cl)C1CCCCC1	1875294157	BSZCGOMUOMJFKZ-LOYHVIPDSA-N	707.721	6.639	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	1201747	IGNYOIWVTNDFDY-UPCLLVRISA-N	542.426	5.097	30	50	KKEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	2757456	BDSWBTNIEWMAFE-CLOONOSVSA-N	526.427	5.009	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1	2768187	HAEZTTWZUHBQGE-XMMPIXPASA-N	514.416	5.788	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nc2scc(-c3ccc(F)cc3)c2c1=O	6147701	PGZXCFBPXNEKJI-UHFFFAOYSA-N	615.730	5.904	30	50	KKEA	
CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1	8444066	IJBJLRXIGQWDIZ-OOXUFLSTSA-N	514.625	7.186	30	50	KKEA	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O	100066910	GEZHEQNLKAOMCA-MYCCNKBCSA-N	628.762	7.239	30	50	KKEA	endogenous,in-man
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Br)cc1	100691265	MJSZSJQPURWNNM-FNZWTVRRSA-N	556.522	6.116	30	50	KKEA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]2COS(=O)(=O)c1ccc(C)cc1	100966944	IMEJBNNLSILBOW-OJJQZRKESA-N	504.670	5.023	30	50	KKEA	
CCOc1c(I)cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1OC	150362054	ZOWJJWFCIKAUBX-KEIPNQJHSA-N	677.591	6.841	30	50	KKEA	
CCCCCCCC[C@H](CCCCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(C[C@@H](CCCCCC)CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1	150370739	MNALLGNMYJQSHP-ZPGRZCPFSA-N	907.020	15.816	30	50	KKEA	in-vitro
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC	169700724	BNESVEPATFAYCP-AEZIPXSOSA-N	560.716	5.724	30	50	KKEA	
O=C(Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccc(F)cc3)C2=O)c2ccccc21)N1CCOCC1	223210428	MJERRVPHGMHFQI-TYNNKJBBSA-N	540.620	5.448	30	50	KKEA	
COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	227067411	QBWPQTOAJSBQSC-LZMSYLRASA-N	566.617	5.053	30	50	KKEA	
CCCCC(=O)OCC(=O)[C@]1(OC(=O)CCCC)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253502034	VPPBYLVCVQXCGD-ZUWKPYGBSA-N	560.703	5.378	30	50	KKEA	
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccccc34)C5=O)c(O)nc2c1	253623778	KXFTZSRXGPALLK-NUDQUTMZSA-N	518.525	5.498	30	50	KKEA	biogenic
COc1ccc(C(=O)C2=Cc3c(OC)c(OC)c4c(ccc5cc(OC)c(OC)cc54)c3CCN2C)cc1F	263585833	NBQZHDLLQHUUEV-UHFFFAOYSA-N	531.580	5.887	30	50	KKEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2nc3ccc(F)cc3[nH]2)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C	1848443401	ONBJQXCRIMTZEN-GATQVCNUSA-N	724.138	5.624	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2OC)cc1OC	1438092	OSRRGCGCGLWZLB-HPGBDJQBSA-N	535.438	6.454	30	50	KKEA	
C=CCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@@H]2c2cc(OC)ccc2OCC)cc1	2085473	RCFSFEDOOAWFFA-VWLOTQADSA-N	599.425	5.175	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)cc1	2771795	WLAIWROOYCCGMP-RBISFHTESA-N	505.611	5.035	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1O	8383344	LGHDLELDAYNHID-XMMPIXPASA-N	589.626	6.213	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1C	9994094	UGEDZZPHQOPNKL-NRFANRHFSA-N	522.554	5.033	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(Br)s1	12384446	RJDLKVAAZDRSIV-DEOSSOPVSA-N	507.453	6.967	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	43215103	JAJLKEVKNDUJBG-UHFFFAOYSA-N	521.064	6.660	30	50	KKEA	in-man
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC	77293170	IZHVBANLECCAGF-UHFFFAOYSA-N	625.032	11.957	30	50	KKEA	endogenous,in-man
FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671266	IMVVEWPCRIJQCA-UHFFFAOYSA-N	500.070	7.073	30	50	KKEA	in-vitro
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O	100553117	PGYQQEYWYHVHOW-OVBXVEMXSA-N	584.507	6.265	30	50	KKEA	biogenic,in-vitro
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(OCC)c(OC)c2)cc1	100679916	XBGZXHBSSUTPJL-VWLOTQADSA-N	594.686	5.997	30	50	KKEA	
CCCCCCCCCCCCOc1cc2oc3cc(OCCCCCCCCCCCC)c(C#N)cc3c2cc1C#N	101094309	FYUUITLQLNTRLQ-UHFFFAOYSA-N	586.861	11.929	30	50	KKEA	
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc4c(c3)OCCO4)N(c3ccccc3)C1=O)S2	106480767	KOTMQJASBITPHZ-SCMILFJUSA-N	503.605	5.645	30	50	KKEA	
CCCCCCCCCCCOC(=O)c1ccc(C(O)c2ccc(C(=O)OCCCCCCCCCCC)c(C(=O)OCCCCCCCCCCC)c2)cc1C(=O)OCCCCCCCCCCC	150348683	ITKYCYSYWXAVCC-UHFFFAOYSA-N	977.462	17.519	30	50	KKEA	
CCCCCCCCCC[C@H](CCCCCCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@@H](CCCCCCCC)CCCCCCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43	150372463	NWRUYRQLNMLUMB-COCZKOEFSA-N	985.084	16.386	30	50	KKEA	
O=C(O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	252504392	ANKSFLDOVZNXOJ-RRMOYXFJSA-N	994.129	10.456	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]43)C2)cc1	257356443	IAEKFZXJTDNGTI-ZIDPXTIXSA-N	542.870	9.190	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	1501018203	ZLJJDBSDZSZVTF-OPOTXBMFSA-N	987.451	11.348	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	2776358	XUXHMRGENPUEKV-DEOSSOPVSA-N	512.002	5.280	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	2861402	OMUHYNYCFOMYLG-CYBMUJFWSA-N	547.493	5.602	30	50	KKEA	
CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	4077836	USFZCJNMTIVBHL-AKJBCIBTSA-N	539.857	7.186	30	50	KKEA	
CCCC/N=C(\c1ccccc1)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1	12419338	KQPPWSWMPDYLHA-RMLRFSFXSA-N	516.623	6.549	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)cc2)nc1C	16805431	AZYAVCLMOAJJQI-GOSISDBHSA-N	500.935	5.122	30	50	KKEA	
COc1ccc(OCc2ccc([C@@H]3C(C(=O)Nc4ccc(C)cn4)=C(C)NC4=C3C(=O)CC(C)(C)C4)o2)cc1	20601893	MLTKUGOUOJXJOY-GDLZYMKVSA-N	527.621	5.813	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	100552495	CBXJKTCYDLGVPJ-PBBNMVCDSA-N	532.011	6.463	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1OC)C(Cl)(Cl)Cl	100703526	SURLOVSPHSRNOZ-DEOSSOPVSA-N	612.064	8.184	30	50	KKEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	100716303	BQSKVKMYTAGOSL-UHFFFAOYSA-N	530.024	5.886	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Br)c(OC)c(OC)c2)cc1OC	150426871	GFTKTQWWAQYFNS-JPQMRUPTSA-N	662.577	6.631	30	50	KKEA	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445869	OFGLHEMHLKWAMY-ROBPHKHBSA-N	632.163	6.998	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl	150612938	UGJKPKPIWJIAQC-HSZRJFAPSA-N	662.937	8.871	30	50	KKEA	
COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3ccc4c(c31)O/C(=C\c1cccc(OC)c1OC)C4=O)c(=O)n2CC(C)C	217981463	NSICNGNGPNBYMH-FJLJVCJUSA-N	581.621	5.741	30	50	KKEA	biogenic
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F	1461092	FFTBUNGMGSGJCN-KEEVHDRGSA-N	542.607	5.852	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1	2775353	ZDMIYPVKRJXUNU-HHHXNRCGSA-N	507.652	5.538	30	50	KKEA	
C#CCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC	2906617	QWAPCIDSQXUMQY-UHFFFAOYSA-N	560.428	5.712	30	50	KKEA	
COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1	2923153	DKDMMELIASVPAY-RBTNQOKQSA-N	506.042	6.586	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1	4531540	ZOGDNICMWMEEGH-LEYWGUNPSA-N	557.690	7.035	30	50	KKEA	
CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2	5928542	DCEWQILGIJZSJN-NFQMXDRXSA-N	529.731	6.818	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1	33937908	XXPVSTVFAJDNET-YQEDBCDYSA-N	523.683	7.067	30	50	KKEA	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1	97949700	UCOTXERDLCNZKK-UHFFFAOYSA-N	542.660	7.946	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	97969466	YSAVQOLNPYZMJU-GDLZYMKVSA-N	605.529	5.637	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	98050345	ATHCKGPPIMQGDJ-DEOSSOPVSA-N	560.672	6.192	30	50	KKEA	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC	150457969	LCLFXFGTOJEZFG-QJGFIUGVSA-N	643.787	6.968	30	50	KKEA	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150481235	KQLDPVDQRDSSCP-TXTDGAROSA-N	698.650	8.104	30	50	KKEA	
CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3ccccc3)C(=O)/C2=N\Nc2ccc(C)cc2)c1	150547371	IFHNCSWFGDXQDL-FQZMIKKCSA-N	714.911	8.725	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1C	150607743	CKFXXPMDFGHWRP-PRPIGUFTSA-N	660.796	5.921	30	50	KKEA	
C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	252441083	DUDUQJDKARDUEM-CWCIVFCCSA-N	523.714	5.812	30	50	KKEA	
CC(=O)O[C@@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1	261499697	SJWWTRQNNRNTPU-MHISKFJJSA-N	658.920	8.692	30	50	KKEA	endogenous,in-man
CCCCC(=O)Nc1cccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1	263585079	DWZFEJOEXYICMU-UHFFFAOYSA-N	515.404	5.027	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595873	JAYNPMHTTQCITP-DJMBDIGYSA-N	675.134	5.820	30	50	KKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F	2757309	OUQHGTNMXBTKOA-CJAUYULYSA-N	500.035	6.137	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1	4067923	KMYVNIRAPYPYIF-XFZFQEMNSA-N	508.058	6.832	30	50	KKEA	
C=CCOc1ccc(Br)cc1[C@H]1Nc2ccc(Br)cc2C(=O)N1NC(=O)c1ccccc1OCC	8432691	WNVPGKZYIUEVIC-DEOSSOPVSA-N	601.295	6.087	30	50	KKEA	
O=C(NN1/C(=N/c2ccccc2)SC[C@]1(O)c1cccc(Br)c1)c1ccc(Cl)cc1	25560351	ZFMFTTPMNRXFML-JSIHEXFSSA-N	502.821	5.329	30	50	KKEA	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	27547874	UPSLMWSDSMQJCT-KDYSTLNUSA-N	502.536	6.706	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCC[C@H](c2ccccc2)[C@@H]2CC[C@@]3(CCCO3)[C@@]3(CCCO3)C2=O)cc1	43763039	DBZRILPBXJYMDR-FUCIELGGSA-N	512.668	5.342	30	50	KKEA	
CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCC)cc3)cc2)cc1	97950574	ZMEXLQKEKONLDF-UHFFFAOYSA-N	686.974	12.724	30	50	KKEA	
CCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl	100701590	PUFFZOISRJEBQH-JOCHJYFZSA-N	523.014	7.795	30	50	KKEA	
CCCCCCCCCCCCCCCCCCOC(=O)CCCCSc1ncnc2[nH]cnc12	100730275	UCJQKGREHUOTEM-UHFFFAOYSA-N	504.785	8.420	30	50	KKEA	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(/N=N/c2c(Cl)cccc2Cl)c2ccccc2c1O	150397831	OFKWWGSQSKFMHV-CPHIHMHPSA-N	797.890	13.464	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150463107	VNPUIRGWYUCACF-WGGXKBPPSA-N	670.740	6.334	30	50	KKEA	
CCCCCc1ccc(-c2ccc(/C=C3\C[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@H]4[C@@H]6[C@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C(C)(C)C3=O)cc2)cc1	161181213	CHRHRGYTBOPZBF-MXAXQJOZSA-N	675.054	12.539	30	50	KKEA	
C=C([C@@H](COCc1ccc(OC)cc1)C[C@@H](O)C[C@@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)[Sn](C)(C)C	169831762	GHDPUHRMSWCUMN-GVPQTOJLSA-N	669.608	8.094	30	50	KKEA	
COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1	252618635	LJASDFSMZMQEMX-NGNOOAMGSA-N	534.641	6.520	30	50	KKEA	
C=CCOC[C@@]1(C(=O)N2CC[C@H](c3ccccc3)[C@H](NC(=O)c3ccc(Cl)c(S(=O)(=O)N(CC=C)c4ccc(F)cc4)c3)C2)CN(C(=O)OC(C)(C)C)CCO1	1776003910	CPFZIMPOIWAPBM-YXWFRCRRSA-N	811.373	6.184	30	50	KKEA	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)[C@@H](NC(=O)C2(CC=C)CN(C(=O)OC(C)(C)C)C2)C(C)C)c1	1875293774	BLRNHNBHOZTSJI-SZAHLOSFSA-N	735.347	7.146	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nc2scc(-c3ccc(C)cc3)c2c1=O	2087776	VGNWCROYEMQSQR-UHFFFAOYSA-N	565.742	6.077	30	50	KKEA	
COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C)C3)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C	4179487	WCDVEMRVZHFNBB-BRQOLZEGSA-N	518.595	5.738	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OCc3ccccc3)c2)cc1	6156999	SSSAJGIRACWMAL-JQJBXXCASA-N	502.614	7.254	30	50	KKEA	
CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)O	8383153	LPZKXVVBAZTEMK-UHFFFAOYSA-N	508.916	12.430	30	50	KKEA	
CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1	95628003	HNYJHQMUSVNWPV-DRCJTWAYSA-N	566.870	9.995	30	50	KKEA	biogenic,in-vitro
C[C@H]1CC(=O)C=C2CC[C@H]3[C@H](CC[C@@]4(C)/C(=N/N=C5\CC[C@H]6[C@@H]7CCC8=CC(=O)C[C@@H](C)[C@]8(C)[C@H]7CC[C@]56C)CC[C@H]34)[C@]21C	118915879	SUDAZYBPONYEQT-MMVPTPEBSA-N	596.900	9.339	30	50	KKEA	
CC(=O)c1ccc(N/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/Nc4ccc(C(C)=O)cc4)C(=O)C(O)=C5C(C)C)c(O)c32)cc1	150341869	TXQYWGDKCCXXID-NBDJWBGESA-N	752.864	9.708	30	50	KKEA	biogenic,in-vitro
OC[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	242722830	XWMIXYNBVNTPFV-IZRIOHMISA-N	814.126	8.526	30	50	KKEA	in-vitro
COc1ccc(C2=C(C=Nc3ccc(NC(C)=O)cc3)[C@H](c3ccccc3)c3ccccc3O2)cc1OC	252630050	UTIOATQHHOGLQY-WJOKGBTCSA-N	504.586	7.000	30	50	KKEA	
CCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCC)CC[C@H]32)C1	253499007	BKCYYMDZDGYUTL-ONHJTUFRSA-N	542.958	11.695	30	50	KKEA	biogenic
Cc1ccc(S(=O)(=O)OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](COS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1	254449844	UWKYJUWMVCYLNX-MXGQMUSSSA-N	892.957	7.008	30	50	KKEA	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C(Nc2ccc(C)cc2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	254815836	HMKFAVZUWUBUOL-PKQNHUEPSA-N	877.000	6.630	30	50	KKEA	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1	2959542	DEWRUSMUEPJBSV-RUZDIDTESA-N	536.411	6.322	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C	8433248	CPGNKBXILRHJNY-HSZRJFAPSA-N	548.661	6.026	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	9010199	BDIROGJSONMMGD-DWXRJYCRSA-N	526.029	5.766	30	50	KKEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1	19880612	NEYBMRWJRMEGLA-SKCUWOTOSA-N	501.623	5.592	30	50	KKEA	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	29747802	CELSLVSRAQJBLD-RPFZEFQRSA-N	579.715	5.184	30	50	KKEA	
CC(C)(C)CC(C)(C)c1ccc(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1	68576179	UVYLSTINGVQHHQ-MRXNPFEDSA-N	518.363	7.341	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	96095505	WBOZIXHPUPAOIA-JMDWBTAUSA-N	810.255	10.284	30	50	KKEA	in-vitro
CCCCCCCCC(=O)N[C@H](NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl	100499127	NIYPZPQGNBLPAD-MRXNPFEDSA-N	542.187	7.496	30	50	KKEA	
C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)CCCCCCCCCCCCCCCCC	100651213	UXRNWUYCCQFHIH-UHFFFAOYSA-N	510.712	6.228	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C	100680344	LINODXZUMKVKKP-QHCPKHFHSA-N	601.508	7.063	30	50	KKEA	
CCOc1c(I)cc(I)cc1/C=C1/Sc2ccccc2C1=O	104007880	MEVMUQJYXATPNA-OVCLIPMQSA-N	534.156	5.624	30	50	KKEA	
CCCCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	118913261	PKYYPLNVJTUARH-HLOANKIQSA-N	598.997	12.471	30	50	KKEA	
COC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150340133	XCSZRHBSQLYKOK-SHUUEZRQSA-N	842.136	8.707	30	50	KKEA	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cc(Br)cc([N+](=O)[O-])c4O)c3)ccc2O)c1O	150351349	AMYWTRKSHSQTGR-SLLOIGAGSA-N	686.269	6.942	30	50	KKEA	
Cc1c(Cl)c(C)c(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)c3)ccc2O)c(O)c1Br	150352651	DFTJGPYZCDWOHE-XBXNGHAHSA-N	721.273	9.666	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C	150424444	XHHIFHWTMOCGJJ-JNYBUSFRSA-N	706.286	8.257	30	50	KKEA	
CCCC[C@@H](CC)Cn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21	169990086	GSIDPIRTFOJNFV-JOCHJYFZSA-N	531.355	6.609	30	50	KKEA	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	252677899	ASDBHPOHBLHBDB-PBLKLOATSA-N	520.670	5.469	30	50	KKEA	biogenic
C[C@@H]1C[C@@](CCNC(=O)CON=C2C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@@H](C)CN1C	253533255	DUWJWUDMHJCAJI-ZWHYHJNASA-N	589.865	6.487	30	50	KKEA	biogenic
CCCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCCC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(=O)CCCCC)C[C@@]21C	254522830	XLSDZSJYKYDEJV-OERPZSNASA-N	686.902	8.289	30	50	KKEA	
COc1ccc(/N=C2\C(=O)N3c4c(cc(OC)cc42)C(CSc2nc4ccccc4[nH]2)=CC3(C)C)cc1	1740816525	JLMYHLRLBHSKPQ-JVCXMKTPSA-N	510.619	6.015	30	50	KKEA	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2OC(=O)c2ccccc2)[C@@]24[C@@H](OC(=O)c5ccccc5)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]54)[C@@H]1OC(=O)c1ccccc1	1772493104	HGFMWFUVPKFOMU-MTTBNPLOSA-N	671.834	7.386	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	998519	BHBMABIGFAVFKB-MHZLTWQESA-N	519.985	7.061	30	50	KKEA	
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	1199030	GIQXVFDOZPSQOZ-JOCHJYFZSA-N	507.340	5.178	30	50	KKEA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2	1214061	LYSDSVPXIPAAPA-KUNJGFBQSA-N	533.378	5.886	30	50	KKEA	
COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)c1cc(F)c(F)cc1Cl	2188093	ARHOEZJNQQKBDZ-HKBQPEDESA-N	574.023	8.309	30	50	KKEA	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2776067	XVMUNAZOEPZHEU-MHECFPHRSA-N	514.847	6.416	30	50	KKEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	5402301	NCTQHJXXJHVCMG-AREMUKBSSA-N	617.705	6.273	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8450780	CQARRPBVHYMDMO-WEZXKFLESA-N	572.658	6.040	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	9177660	ZHKKDMWXGICBHY-RUZDIDTESA-N	501.539	5.256	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	33358372	JGPIOYZQRYJONS-QABMSTFYSA-N	538.600	5.751	30	50	KKEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)Nc1ccccc1I	53339540	DYTRVGCYXRUONG-UHFFFAOYSA-N	587.895	7.338	30	50	KKEA	
CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OCc1ccc(Cl)cc1	53359674	IXRIDFAUGCRCBX-XDCSYDRFSA-N	551.086	8.297	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(CC)cc2)cc1	100679891	ZSMUZEZVWQZYGD-XMMPIXPASA-N	548.661	6.152	30	50	KKEA	
CCCCCCCCCCCCCCCCCCn1c(CC[C@](C)(N)CC)nc2cc(S(=O)(=O)O)ccc21	101016439	FTHZRKJABKKXHF-WJOKGBTCSA-N	549.866	8.605	30	50	KKEA	
Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1cc(Br)ccc1O	101057650	SHLSNSWJUHTFBB-LSHDLFTRSA-N	516.264	5.682	30	50	KKEA	
CCCCCCCCN1C(=O)C2=C(c3ccc(Br)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(Br)s1	150339574	LVCBYFZCUVYBPP-UHFFFAOYSA-N	682.588	9.862	30	50	KKEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H]1CC(=O)N(c2cccc(N3C(=O)C[C@@H](Sc4nc(-c5cccs5)cc(C(F)(F)F)c4C#N)C3=O)c2)C1=O	150369465	OTUJGBMKONUWEU-HNRBIFIRSA-N	840.834	8.563	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1OCc1ccccc1	150435797	QNONWGPLBDCTDJ-UFCAPWSISA-N	743.863	8.359	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)C[C@](O)(c2cccc3ccccc23)[C@@H](C(=O)c2cccc3ccccc23)[C@H]1c1cccc(Br)c1	248320444	SIGNMOLMUMXFTJ-JKVNSRIVSA-N	787.548	10.249	30	50	KKEA	
CCCCCCCCCC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	253500088	VVPXASQNOLYBCR-BFDPSAKHSA-N	673.932	5.792	30	50	KKEA	biogenic
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4/C(=C/c5ccco5)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@]12C	257348315	DIMQJEPYTJOMTQ-ISPODYRISA-N	542.804	10.250	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C\CCCCCCCCC	1501017357	RWMLFFULUMHLPQ-WGCGRUQKSA-N	646.098	12.236	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2ccc3c(c2)OCO3)cc1OC	1111157	QFLZUQODKRTDAC-UGDMGKLASA-N	552.627	5.741	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1	1816101	REHZJCTVYULWAG-UQQQWYQISA-N	582.483	5.546	30	50	KKEA	
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(OC)cc2)cc1	2026062	WNEJMDOIWKHPFQ-QCBOHVIISA-N	503.642	8.094	30	50	KKEA	
COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2ccc(C)o2)cc1	9598339	OXEVCTJTKMBJSG-KEEVHDRGSA-N	528.605	5.614	30	50	KKEA	
CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2	9985175	GSOPHVKPNXSDEW-IBGZPJMESA-N	504.475	5.543	30	50	KKEA	
C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1[C@H](C)Oc1ccccc1Cl	20551491	ZNJSZYLXUHNVTL-HNNXBMFYSA-N	513.044	6.402	30	50	KKEA	
CCCCCCCCCCCCCCCCCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n12	100735998	DAUYJNPYEFWRIB-UHFFFAOYSA-N	599.307	11.585	30	50	KKEA	
FC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	150358388	VALSAKIMMYEMHC-HDICACEKSA-N	656.562	8.346	30	50	KKEA	
Oc1c(Br)cc(Br)cc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1	238997398	AFNZFILSRBBQNY-UHFFFAOYSA-N	527.260	5.639	30	50	KKEA	
C=CCCC1(C(=O)N[C@@H](C)[C@@H](NC(=O)C(C)(C)CC=C)c2ccc3ccccc3c2)CCN(C(=O)OC(C)(C)C)CC1	1776004111	GLUWXTLEVZYKKZ-ABYGYWHVSA-N	575.794	7.088	30	50	KKEA	
COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1	666833	LOBJODLPXHPYNY-WJOKGBTCSA-N	539.628	5.994	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O	1460995	GPYWOILXFVYHOE-UGDMGKLASA-N	554.643	5.727	30	50	KKEA	
N#Cc1c(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCCCC2	2726888	KOUKOJOTDBNNPZ-UHFFFAOYSA-N	517.079	6.884	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1	2775446	DMNUYMYOIGUVBY-OSPHWJPCSA-N	504.841	6.962	30	50	KKEA	
O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21	4284389	MDGFKZKMIQQRPU-UHFFFAOYSA-N	581.065	5.940	30	50	KKEA	in-vitro
C=CCn1c(SCC(=O)Nc2scc(-c3ccc(C(C)(C)C)cc3)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3	8432219	ZORQSHWFEALXQX-UHFFFAOYSA-N	607.823	7.066	30	50	KKEA	
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC	40165442	AAKFURSPBCUAIO-SZAHLOSFSA-O	649.959	9.074	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC	85587759	SXZWBNWTCVLZJN-NMIJJABPSA-O	802.240	13.141	30	50	KKEA	endogenous,in-man
CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O	100583191	NBGFRSMHANGMDW-UGDMGKLASA-N	604.099	6.437	30	50	KKEA	
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl	100719244	WEBHAXCKNMLVAO-LJQANCHMSA-N	509.931	5.885	30	50	KKEA	
CCCCCCCCCCCCCCCCN([C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(OC)c(N)c1	100969479	DSITWRGADKLGLJ-MHZLTWQESA-N	530.819	8.511	30	50	KKEA	
CCCCCCCN(C)C(=O)COCC(CC)(COCC(=O)N(C)CCCCCCC)COCC(=O)N(C)CCCCCCC	101387649	PMECOBBGCPFYPP-UHFFFAOYSA-N	641.979	6.719	30	50	KKEA	
CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)ccc2O)cc1	101405201	HOYYOPVQECUWBL-XFYOTJRLSA-N	506.312	5.336	30	50	KKEA	
CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OC[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C	118918040	KWQNFBDQIWUYNL-SJDLMCBBSA-N	500.808	9.884	30	50	KKEA	
Cc1ccc(NC(=O)COc2ccc(/C=C3\S/C(=N/c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2Br)cc1	150345917	GTXQCNZSFMDBHO-CIRBIFNISA-N	656.558	7.277	30	50	KKEA	
C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C\C=C2/N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21	230402917	AVNJFJGWLDAJJM-UHFFFAOYSA-O	720.934	6.236	30	50	KKEA	
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccc(OC(C)C)cc2)cc1	718128	RWAYGMISOWDGPF-GJBXTBEHSA-N	538.644	6.548	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]3c2cccnc2)cc1	718154	MGPZATPNNPHAPT-PVAZPRTOSA-N	591.664	6.330	30	50	KKEA	
Cc1sc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(C#N)c1-c1ccc(F)cc1	2108088	CKURKTINLJWWNY-UHFFFAOYSA-N	519.645	8.400	30	50	KKEA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(C)c2)cc1	2542937	WFOHWKDVOLILQY-CVKSISIWSA-N	512.429	5.696	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCC)cc1	2771910	JIQNOCSYXPWRHJ-JIPXPUAJSA-N	510.030	5.680	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(Cl)cc4Cl)c3C#N)c3ccccc3n2)o1	2773771	XZFCRDKUPYPFNX-UHFFFAOYSA-N	518.425	8.271	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O	4111992	NVUMFIZZQFIAQW-DJUQAAIZSA-N	544.047	6.549	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411764	TWTXFFLXJGPVMW-UZTOHYMASA-N	502.611	6.286	30	50	KKEA	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2Cl)cc1	33354687	KTDIKEKGDOVVHM-CYFIQEHSSA-N	619.161	8.639	30	50	KKEA	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	97970920	WBRYZUKEBRXREE-GDLZYMKVSA-N	595.523	6.181	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(Cl)cc2)cc1	100680702	XOTKHTWPLMAYDV-NRFANRHFSA-N	541.025	5.853	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1	100693431	IRIGEYLWPIVNCD-RUZDIDTESA-N	555.052	8.534	30	50	KKEA	
O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	108569276	LSIOEMKREMLGND-UHFFFAOYSA-N	511.322	6.058	30	50	KKEA	
C=CCN(CCC(=O)N(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1)C(=O)OC(C)(C)C	1875294438	RXWMRTVGVCDFOG-UHFFFAOYSA-N	701.208	6.132	30	50	KKEA	
CCCCCCCCN=C1N=C2C=CC(C)=CN2C(=O)C1=Cc1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	2082929046	XPOQJNAFWCRFFZ-GOSISDBHSA-N	548.756	5.201	30	50	KKEA	
CCCCCCCCCCCC/C=C/[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC	2332918115	SUBYBSQARMSYNW-WLLDKEMUSA-N	726.049	6.300	30	50	KKEA	
COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1F	1191267	HOHXLYVAMZATDO-UHFFFAOYSA-N	504.598	6.814	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	2776497	RBPYSUXUCHVSBR-NSYGIPOTSA-N	556.453	5.487	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O	4111817	QNVFHGUPXPJLHQ-SKCUWOTOSA-N	503.595	5.324	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(CC)cc2)nc1C	16730516	HAABLHNHMXQWQZ-JOCHJYFZSA-N	520.582	5.587	30	50	KKEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN([C@H](c2ccccc2)c2ccccc2Cl)CC1	19202485	LLJXFFJGMGLGNS-SSEXGKCCSA-N	520.080	6.795	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1	100552360	AUQWYBAKCDNTOD-URAOTHONSA-N	590.072	6.047	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)OC(C)(C)C	150338916	GSRMFGLPZIIYJT-SSGPOVAZSA-N	966.593	17.445	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(F)cc5)s4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1	150457922	OYVLFCJSEYMCOG-RIEKNRFYSA-N	665.768	7.498	30	50	KKEA	
COc1ccc([C@@H]2C[C@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)[C@H](c3ccc(OC)cc3)[C@@]2(C#N)c2ccc(Br)cc2)cc1	150493437	QIIQFPAYJLOYOF-OFXSLFESSA-N	672.619	8.586	30	50	KKEA	
CCCCCCCCCCC/C=C\CCCCC(=O)OCC(COC(=O)CCCC/C=C\CCCCCCCCCCC)OC(=O)CCCC/C=C\CCCCCCCCCCC	150557936	SEMJUQWPYRYUOY-ISKMNAODSA-N	885.453	18.097	30	50	KKEA	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Nc2cccc(Cl)c2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	245226476	YYOPFXIZVRDTNC-QHWMJAGHSA-N	821.320	5.724	30	50	KKEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5cc6ccccc6[nH]5)CC[C@@]43C)[C@H]1CC[C@@H]2O	252679381	LOMKDBOLEIVYSN-DTZDXPEGSA-N	503.687	5.523	30	50	KKEA	biogenic
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C1=O)cn2C	263585189	GBCRMNUJRPJQAB-RXKNBZTKSA-N	561.546	6.202	30	50	KKEA	biogenic
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	2840827	WCIUHFXAOYGZMU-UHFFFAOYSA-N	576.607	5.022	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O	8577234	DBQACRQJDCBBNL-PMERELPUSA-N	550.611	5.852	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(Br)s1	12384438	KQQBRDRELLYQJW-SANMLTNESA-N	521.480	6.896	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770172	UTTMAJAPPIIIAN-CLYVBNDRSA-N	516.550	5.171	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl	97950905	WOJFBBAMSJUISJ-HSZRJFAPSA-N	537.041	8.185	30	50	KKEA	
CCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl	97950921	CKRCNGNZGXMWBN-HSZRJFAPSA-N	553.040	7.885	30	50	KKEA	
CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O	100038281	IWBJJCOKGLUQIZ-KPKSYUIQSA-N	536.797	8.990	30	50	KKEA	biogenic,world
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100556680	RJMIAGVDWNDBHJ-NLGDKJDOSA-N	537.656	6.458	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	100732823	RCQZXROIAHHHCI-VEIFUORISA-N	581.665	6.201	30	50	KKEA	
Cc1ccc(S(=O)(=O)OCCCCCCCCCC#CC#CCCCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1	101011694	ZXMYRFGTJNJIFC-UHFFFAOYSA-N	642.924	8.663	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCc1ccccc1	150435576	ZZILABCOXMIXAC-GXKLCEICSA-N	760.721	9.065	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCc1ccccc1	150439732	UCYRZWYTLNYIBE-HUVRIODYSA-N	691.831	7.758	30	50	KKEA	
CC1(C)OB(c2ccc(COc3ccc4c(c3)Oc3cc(OCc5ccc(B6OC(C)(C)C(C)(C)O6)cc5)ccc3C43OC(=O)c4ccccc43)cc2)OC1(C)C	214538598	UKXLQKOGCSYSOD-UHFFFAOYSA-N	764.489	8.011	30	50	KKEA	in-vitro
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	217459740	YFSJFJGUSDZTSP-QKGNOAGXSA-N	535.128	5.574	30	50	KKEA	biogenic
COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc(OC)c1OC	263586343	SUCSPWRCLXKETH-QASZEQDYSA-N	512.514	5.197	30	50	KKEA	biogenic
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C1=O)cn2C	263586935	ZWOGETLRZGRAPS-DEGMRFCCSA-N	549.535	5.359	30	50	KKEA	biogenic
Fc1ccc(N2CCN(/C(=N\c3sc(-c4ccccc4)nc3-c3ccccc3)c3ccccc3)CC2)cc1	1775977249	XHWTYEPJBYPCQW-GXVXDJONSA-N	518.661	7.517	30	50	KKEA	
Cc1cc(C)c(/N=C2\S[C@@H](CC(=O)NCC(F)(F)F)C(=O)N2CCn2ncc3ccccc32)c(Cl)c1	1875322407	RSAFTEDQOZTQQU-AGDGARMOSA-N	537.995	5.007	30	50	KKEA	
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)NCc2ccc(-c3ccc4c(c3)CCCO4)cc2)c1	1875352014	QEHYGOKQAFHWSY-XPXRSFDGSA-N	546.693	5.593	30	50	KKEA	
CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O	2375350	SQRHWILAHYCGHJ-UHFFFAOYSA-N	509.027	5.516	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F	8440624	ZIPFJBKWMTUCIF-NDEPHWFRSA-N	541.579	5.278	30	50	KKEA	
N#Cc1cccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)c1	8604313	RBEBQZRNCYNMHX-UHFFFAOYSA-N	527.989	5.457	30	50	KKEA	
CCCCCCCN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21	95670888	DUUXWNMBZGXHSM-MRCUWXFGSA-N	515.498	6.542	30	50	KKEA	
CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	97969008	VYCHKRZEEVFMSZ-PMERELPUSA-N	540.660	5.047	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)CCCCCCCCCCCCCCCCC)C(=O)OC	101015466	HAFSMIHNEHRTAH-QLKFWGTOSA-N	677.196	15.598	30	50	KKEA	
N#CC1(C#N)[C@H](c2ccccc2I)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21	169616355	MMXGNNJKWGPYJK-DPDJPZQYSA-N	585.489	6.478	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC)Oc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253499609	LHYSLMYPHSEIKW-RPORNXIASA-N	548.852	10.085	30	50	KKEA	biogenic
CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	1857525083	HOMPZGISDANFBM-BECWVAMFSA-N	512.888	10.525	30	50	KKEA	
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC	673235	MRCJHRJWKAXLPW-RBTNQOKQSA-N	539.632	5.416	30	50	KKEA	
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	998518	BHBMABIGFAVFKB-HHHXNRCGSA-N	519.985	7.061	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1	2925469	OHCIXQKIBLKSTK-ZTOMLWHTSA-N	543.019	6.396	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	19770188	AUUIYBYETNFGIJ-AYWVHJORSA-N	507.586	5.563	30	50	KKEA	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	85810879	YFFIQXNTTVSKJC-KFHYZLKRSA-N	889.485	18.545	30	50	KKEA	endogenous,in-man
CCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCC	95795520	KSPKWLGETDUVGQ-UHFFFAOYSA-N	574.957	7.240	30	50	KKEA	
C=CCOc1c(I)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC	100210118	BHSCCUGTSVOMTR-UHFFFAOYSA-N	561.460	5.838	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCC	102192972	IYCYEZLMOLRFAN-KHMKAHLTSA-N	643.947	5.827	30	50	KKEA	
C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21	253412386	QVQQZFDSZCCDHR-IBGZPJMESA-N	518.949	6.224	30	50	KKEA	biogenic
CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C	253534179	CWJKYZBNMBLVGW-ALZMILLDSA-N	542.845	8.705	30	50	KKEA	
O=C(/C=C\c1ccc(Cl)cc1)c1c(-c2ccccc2)nc2n(CCN3CCCCC3)c3ccccc3n12	334163546	WMNGEFDRRJWTEA-SDXDJHTJSA-N	509.053	6.991	30	50	KKEA	
CCN1/C(=C\C=C2/SC(=S)N(/N=C(\C)SC)C2=O)N(c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21	1776000086	DANORZAUWXZKNP-FVKZPOQCSA-N	583.764	7.755	30	50	KKEA	
O=S(=O)(N=C1C(Cl)=C(Cl)C(=NS(=O)(=O)c2ccccc2)C(Cl)=C1Cl)c1ccccc1	652211	VVGSNFGJZSFDRC-UHFFFAOYSA-N	524.234	5.038	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1	1202335	UITAWITTWBGPEA-FKAPRUDGSA-N	523.629	5.851	30	50	KKEA	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nc2scc(-c3ccc(C)cc3)c2c1=O	1801655	YACFYIPDSCGAKE-UHFFFAOYSA-N	565.742	6.077	30	50	KKEA	
Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(Cl)c(Cl)c4)c3C#N)c3ccccc3n2)o1	2744068	XUAHPWIIYHUCOE-UHFFFAOYSA-N	504.398	7.963	30	50	KKEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Br)cc1	2757798	NQHXBWQCXKCLJS-FQRUVTKNSA-N	540.454	5.399	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2774637	XNIBXTNAWSWDIG-OUTSHDOLSA-N	542.473	6.597	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN	32839108	JJGMGPGKWYLISM-NPBIGWJUSA-N	704.027	11.526	30	50	KKEA	endogenous,in-man
CC(C)(C)NC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	68576251	LPRQMJOAXBSUJI-XPUUQOCRSA-N	551.193	5.774	30	50	KKEA	
CCCCCCCCCCCCSC(=S)S[C@H](C)C(=O)Oc1cc(OC(=O)[C@@H](C)SC(=S)SCCCCCCCCCCCC)cc(C(=O)O)c1	150369173	GOLRGLNMILBFFI-FIRIVFDPSA-N	819.321	13.317	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	150432751	WHMAPQRSNPEHTO-AREMUKBSSA-N	638.739	6.252	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150469569	NLGCCBHKMREHBL-CZNAVJSXSA-N	634.135	6.446	30	50	KKEA	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1OCC	150471603	ZBTBGLGJEGZDSE-GBIFRDBCSA-N	710.661	8.050	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC	150510336	GKVCKYCEEJOVDO-RBBQXQBVSA-N	676.604	7.021	30	50	KKEA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OCC	201509236	PVQVBWDPYRLAQO-XROKZQRGSA-N	700.979	11.890	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC(=O)[C@]3(C)[C@H]5[C@@H](C[C@H]43)C[C@@]3(CC[C@H](C)CO3)[C@@H]5C)C2)cc1	257347705	QWQFMYVCCQLNEC-LTQMNOFUSA-N	582.847	7.358	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC	261496473	ISKUBHYPLQMTBH-TUHVILHJSA-N	943.099	8.954	30	50	KKEA	endogenous,in-man
CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@H]3c2ccc(OC)c(OC)c2)cc1	2030093	KWRXYIZHROWWHE-FEERPNRMSA-N	533.668	8.103	30	50	KKEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1	2107693	YXQIRMHCTPBNCS-HSZRJFAPSA-N	529.992	5.557	30	50	KKEA	
CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	2924212	AOTWQGYATWFGEY-MUAVYFROSA-N	558.472	6.433	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1Cl	27551601	BAALFYUZNCPFDC-KSNOWIBYSA-N	524.013	5.063	30	50	KKEA	
O=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F	95564635	OXDDDHGGRFRLEE-QHCPKHFHSA-N	625.875	6.503	30	50	KKEA	in-man
CCCCCCCCCCCC(=O)OCCNCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	97973070	RVZLTNCNKGYAAC-UHFFFAOYSA-N	528.137	7.516	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C	100680375	MEFJPUUHPPBDOZ-AREMUKBSSA-N	574.699	6.880	30	50	KKEA	
CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCC	100992215	OHGIKYNYMQWJRT-UHFFFAOYSA-N	652.058	11.664	30	50	KKEA	
O=C1/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)Sc2ccccc21	101072310	MYUBDNNWTWUBOZ-JAIQZWGSSA-N	596.227	6.804	30	50	KKEA	
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1cccc(C(=O)O)c1	150398277	ZSOAMKADYZSGJU-STJXGFDXSA-N	718.917	10.540	30	50	KKEA	
CCOc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1O	150509439	OVYADSCBGFDTPC-OLILMLBXSA-N	644.559	5.900	30	50	KKEA	
CCCCCCCCOc1ccc([C@@H](CC(=O)OC)C2=C(O)C(=O)C([C@H](CC(=O)OC)c3ccc(OCCCCCCCC)cc3)=C(O)C2=O)cc1	217940340	GPHLLQKPQKUOBL-KKLWWLSJSA-N	720.900	8.935	30	50	KKEA	biogenic
COc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	263586860	YYSHCLKBLVQSLA-JTHBVZDNSA-N	600.756	5.962	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC	1501017315	MVGFIPNJBNBHNC-XSTNKXOQSA-N	726.093	7.943	30	50	KKEA	
CC(C)[C@H]1CCc2c(sc(NC(=O)CCc3nc(-c4cc(Br)cs4)no3)c2C#N)C1	2325852614	MNZASNGBCBXWJF-LBPRGKRZSA-N	505.463	5.826	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	1204610	FFFCOIFKBQTWQU-IADCTJSHSA-N	524.573	5.708	30	50	KKEA	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1	9358218	IKYOLTCLRRDVCK-YUDQIZAISA-N	518.569	6.281	30	50	KKEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C	24116152	BCFYXXORRBQKAM-MHZLTWQESA-N	504.671	5.777	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1	100556713	WOFLXKHCJHZUJA-YKGWIAGDSA-N	542.031	6.216	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	100561771	NHSDRWCENVXPMA-UTONBFNKSA-N	586.128	7.285	30	50	KKEA	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)c(Cl)c2)S1	150376417	BUMSYPCOPHRBAH-QBYWCTQESA-N	619.304	7.975	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	150458796	FVOAECDJDNKZBH-MIOXIQPJSA-N	640.714	6.325	30	50	KKEA	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2Cl)C[C@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1Cl	248322046	VQDUNEOOWQBSRV-JOFBTGDGSA-N	667.416	9.031	30	50	KKEA	
CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(CC)C2=O)cc1Cl	252616662	KCZNMSPPSVPATF-VSOGUBEESA-N	500.064	5.978	30	50	KKEA	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	253503096	DUFLDRKJKWPJLH-DUQASTOESA-N	570.771	5.692	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)(c2ccccc2)CCO1	253506626	WAIWYFATGIMSTF-TXPXZLSWSA-N	603.844	7.244	30	50	KKEA	biogenic
COc1cc([C@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	824595843	FGCBNZKJFHEUPN-NNWAKIBJSA-N	691.133	5.050	30	50	KKEA	biogenic
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2CC=C3CC[C@@H]([C@@H](OCOC)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1	1501069119	BXHIVACEXVISNH-USHZIWGZSA-N	542.713	5.865	30	50	KKEA	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1	1146210	BGAURYNIBLQUFG-NRFANRHFSA-N	557.397	5.037	30	50	KKEA	
COc1ccc(Br)cc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	4048132	GJVIAGAUPRGYFR-YHAMSUFESA-N	509.831	7.091	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C	5355912	ZOQBXZJYODURRI-JOCHJYFZSA-N	518.635	6.017	30	50	KKEA	
C=CCSc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2SCC=C)CC1	19893640	UDRWJXYFIMKPJE-UHFFFAOYSA-N	507.508	6.148	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	20057941	MHGLXONIBVJMBX-HHHXNRCGSA-N	508.659	5.349	30	50	KKEA	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	59706445	YVPJEJAIOCYVNG-WRHNGFHOSA-N	554.470	6.960	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2ccccc2Cl)cc1	101022638	MGVTYRCGTJJQPA-UHFFFAOYSA-N	555.203	9.752	30	50	KKEA	
O=C(/C(=N\Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)o1)c1cccc(Br)c1	102302818	QUKTWVKKEFQZMJ-SGWCAAJKSA-N	548.249	7.207	30	50	KKEA	
CCCCCCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)N[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O	150352315	QHCVTRLLENFCDN-QTIZPXICSA-N	852.292	13.133	30	50	KKEA	biogenic
CCCCCCCCn1c(NS(=O)(=O)c2ccc3ccccc3c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21	150424595	OTRWGSGIOTTYGK-UHFFFAOYSA-N	640.831	8.040	30	50	KKEA	
CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5CC)CC[C@]4(C)[C@H]3CC[C@]12C	253530338	OMBFCVGPKRDEAE-BAWRPHHHSA-N	534.825	10.463	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	253609417	PZGGVRFULLAFKR-LMKCBHCFSA-N	892.266	6.216	30	50	KKEA	
CCOc1cccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)c1	2789001	RIYYBCPTRZWOMT-UHFFFAOYSA-N	517.654	8.276	30	50	KKEA	
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	3142898	ZBGTZCFMAZTFMP-UHFFFAOYSA-N	516.478	6.399	30	50	KKEA	
CC/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	10130466	BJZWKDAJSWNBLM-KKMLCIJBSA-N	502.483	5.715	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	97966855	AJSHHHNNAGKZHE-SSEXGKCCSA-N	542.676	5.893	30	50	KKEA	
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cccc3ccccc23)CC1	98050308	GUZOUOZSGFIKKW-UHFFFAOYSA-N	543.759	8.046	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C	100677745	NOTZBEHHZQLBHN-QFIPXVFZSA-N	536.625	6.156	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(OCCC)c(OCC)c2)nc1C	100681011	OXDAVLPYEBQXQV-MUUNZHRXSA-N	634.751	6.944	30	50	KKEA	
CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	100681172	ONQGCYXYUYTZLE-SVEHJYQDSA-N	551.680	6.200	30	50	KKEA	
N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=N/N(c2ccccc2)c2ccccc2)/C1=N/N(c1ccccc1)c1ccccc1	102299779	YDHCQDWMFYCQMR-HMOWGOOSSA-N	566.621	8.032	30	50	KKEA	
C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	136823217	NQINDQGQJLIYFL-PBRGCZQGSA-N	608.728	5.116	30	50	KKEA	biogenic
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)c1	150463518	KLHFHAIGLXADFB-QJGFIUGVSA-N	645.778	7.344	30	50	KKEA	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC	150469635	YZGVDIIXQZDQFR-HWTUVFLMSA-N	676.216	7.397	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(Cl)c1	150662675	YKPLFDHMTBDKTJ-KJYTXNCISA-N	669.096	6.895	30	50	KKEA	
CCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)C[C@@H](c1cc(OC)ccc1OC)C2	222470318	REUKUKDNBKXSOG-XQXRPGFNSA-N	547.648	5.186	30	50	KKEA	
C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC/C(=N\N=C5/CC[C@@H]6[C@@H]7CCC8=CC(=O)C[C@H](C)[C@]8(C)[C@@H]7CC[C@]56C)[C@@]4(C)CC[C@@H]3[C@]21C	1857795435	SUDAZYBPONYEQT-TXQMLZPSSA-N	596.900	9.339	30	50	KKEA	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cc(/C=C/c3ccc(F)cc3)nc3ccc(Br)cc23)c1	2325834935	YPQKPSAEJQBMKV-HNTSEWODSA-N	607.505	6.372	30	50	KKEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)Nc1cccc(C)c1	665795	HPEBMBAJAFSBGY-UHFFFAOYSA-N	579.491	5.875	30	50	KKEA	
COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1	2063269	GUMYVKCPABEUPT-DJUQAAIZSA-N	544.047	6.332	30	50	KKEA	
COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F	2191791	MFUYVXOITCROGR-NPMABZOXSA-N	527.996	5.698	30	50	KKEA	
CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3ccccc3n2)cc1	2284776	YORQNIOECHDDOD-UHFFFAOYSA-N	500.038	8.108	30	50	KKEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2ccc3c(c2)OCO3)cc1	2776364	OJZQBRJZAKMTEF-GTYOFVGBSA-N	553.611	5.408	30	50	KKEA	
Oc1ccc(Br)cc1/C=N/c1cccc(Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1	3998792	JZADIKIGKNQPRY-PPOKSSTKSA-N	622.527	7.140	30	50	KKEA	
O=C1/C(=C/c2ccccc2Br)CN(Cc2ccccc2)C/C1=C\c1ccccc1Br	4547558	SHFMLGACDZJFSD-HOFJZWJUSA-N	523.268	6.764	30	50	KKEA	
CCOC(=O)c1sc(N/N=C(\C(=O)Nc2ccc(C)cc2C)C(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C	6142316	ATQMFDWFJNDJFB-SWKFRHMKSA-N	580.619	5.224	30	50	KKEA	
FC(F)(F)COc1nc(N/N=C/c2ccccc2Br)nc(N(c2ccccc2)c2ccccc2)n1	8444976	NUXRWDJIGKQJPW-WKULSOCRSA-N	543.347	6.491	30	50	KKEA	
Clc1ccccc1COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	9296426	UFROSTQNHBPUMZ-VUTHCHCSSA-N	506.054	5.531	30	50	KKEA	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1	85431382	SQHUGNAFKZZXOT-QXAJUEOOSA-N	707.225	15.538	30	50	KKEA	endogenous,in-man
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(Br)c1	100558946	NTROTUSUXZALSM-SIBVEZHUSA-N	540.454	5.781	30	50	KKEA	
F/C(=C1/N=C(c2cccn2C2=N/C(=C(/F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)S2)SC1(C(F)(F)F)C(F)(F)F)C(F)(F)F	150341797	JBAABBNPNXSVOT-KQQUZDAGSA-N	705.337	9.146	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)s2)cc1	150460624	JKLBPGVAZJASOH-FCLPXNLHSA-N	641.815	7.513	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC	198358816	MFAZBSZBKVFZAN-YACUFSJGSA-N	889.294	13.514	30	50	KKEA	
CC1(C)C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)(c2ccccc2)CCO1	253504988	HHFOUNVSLCIOMO-LEFQHAOQSA-N	661.880	6.175	30	50	KKEA	biogenic
CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C	306147383	YHSSHPWVFALMBA-FCYIOTGNSA-O	767.106	12.158	30	50	KKEA	
CCCCCCCC/C=C\CCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC	725403498	OGMXRWJJGUINGB-CXRHUVIKSA-N	579.951	9.090	30	50	KKEA	
CC1=C(C(=O)c2ccccc2)C(C(Cl)(Cl)Cl)=N[B-](c2ccccc2)(c2ccccc2)N1Cc1ccccc1	827680276	WFBGDPUOKZIJPZ-UHFFFAOYSA-N	558.725	6.727	30	50	KKEA	
CCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	4067945	AABDQTZCKRRKBI-LYZGTLIUSA-N	524.057	6.308	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cc(C)sc1C	17166760	FLTDAPJTDHUDJF-GVXSCFBNSA-N	523.651	5.087	30	50	KKEA	
FC(F)(F)C(c1nc(Nc2ccccc2)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F	95100394	WIFCYVFLBDMDPJ-UHFFFAOYSA-N	608.227	7.465	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Br)cc2)nc1C	100677220	KNLQZTPNQHSPAT-GOSISDBHSA-N	545.386	5.231	30	50	KKEA	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)c1O	101667526	MGSCMWQPWSCNHH-WDBPGAOMSA-N	564.146	5.940	30	50	KKEA	
CCOc1cc(/C=N/CC/N=C/c2cc(Br)c(OCc3ccccc3Cl)c(OCC)c2)cc(Br)c1OCc1ccccc1Cl	150385570	DGYLWSPIYUTMBY-DVIGQUAASA-N	763.354	10.012	30	50	KKEA	
C#Cc1cccc(N2C(=O)c3ccc(C(=O)Oc4ccc(C5(c6ccc(OC(=O)c7ccc8c(c7)C(=O)N(c7cccc(C#C)c7)C8=O)cc6)c6ccccc6-c6ccccc65)cc4)cc3C2=O)c1	150402759	DQFQPNZHELKBJE-UHFFFAOYSA-N	896.911	10.052	30	50	KKEA	
COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc(OC)c1OC	150578240	FESXASOIJGTKCB-MUUNZHRXSA-N	657.745	7.240	30	50	KKEA	
C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]3O[C@@]34CC[C@@H]([C@@H](OCOC)C(=O)[C@@H]2C)C4(C)C)COC(C)(C)O1	150663713	IIMNSQDIEBQEAY-MAMUHIKNSA-N	698.875	5.529	30	50	KKEA	
O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	245311661	PQXXVDIJRHWNPM-HYEHCJOBSA-N	660.726	6.102	30	50	KKEA	
Cc1ccccc1/N=C1\S[C@H](c2ccc([N+](=O)[O-])cc2)CN1C(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2	2325833798	SORPBCRZMOVECU-IGSXUBCZSA-N	649.147	9.349	30	50	KKEA	
COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O	1202538	LIHYXEHTTMJYSB-JHOBJCJYSA-N	544.047	6.202	30	50	KKEA	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCc1ccccc1	8442781	CPFWGQWXQNPJTB-TWKHWXDSSA-N	509.614	5.639	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	9086203	ZHKKDMWXGICBHY-VWLOTQADSA-N	501.539	5.256	30	50	KKEA	
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1)c1ccccc1N2	9246705	WGVUHSVAFYEZBA-WBBHLRKXSA-N	515.569	6.809	30	50	KKEA	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C	97969498	WDSBAXTZOSRDIM-SANMLTNESA-N	637.541	7.605	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1	97969499	GECWUNJCDDKVLX-YTTGMZPUSA-N	584.713	6.267	30	50	KKEA	
O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100658712	RGZQFGMYWACYLE-UHFFFAOYSA-N	569.321	6.762	30	50	KKEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1OC	100678358	CZYJWNRGPUWWBJ-LJAQVGFWSA-N	536.584	5.456	30	50	KKEA	
C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCCCC)cc3)[C@H]2c2ccc(O)c(OCC)c2)nc1C	100680675	FWEPEOVLKCMWGL-RUZDIDTESA-N	592.670	5.860	30	50	KKEA	
CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OC[C@@H]1COCCOCCOCCO1)C(=O)OC[C@H]1COCCOCCOCCO1	150344455	PQDPQSWXOQEQHB-ZRKBJOGQSA-N	817.155	8.578	30	50	KKEA	
CC(C(=O)Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)(c1ccccc1)c1ccccc1	150350953	ACUGKZAURILPAR-UHFFFAOYSA-N	651.419	8.690	30	50	KKEA	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1OCc1ccccc1	150440075	IXWKXDUJSMOLAL-QCRSBAEDSA-N	709.821	7.897	30	50	KKEA	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C	150445614	NOTAMKLKMUQBEA-ONQGDUAMSA-N	644.702	5.778	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)c1	150445866	OFGLHEMHLKWAMY-JVJOXMINSA-N	632.163	6.998	30	50	KKEA	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150480495	MEKQRJRHOSKDAK-ONQGDUAMSA-N	684.623	7.714	30	50	KKEA	
CCOC(=O)C1=C(N)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1F	150663304	QSTAMEPSOLLUIP-BUUDZMLXSA-N	629.537	6.721	30	50	KKEA	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	157656695	WBURFJXMBPWRIG-HUESYALOSA-N	723.177	14.088	30	50	KKEA	
FC(F)(F)C(F)(F)C(F)(F)COB(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F	169806366	XJNAPTARYFQVEU-UHFFFAOYSA-N	607.947	6.520	30	50	KKEA	
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cn(C)c4ccccc34)C5=O)c(O)nc2c1	253623779	KXFTZSRXGPALLK-XHJTYRDXSA-N	518.525	5.498	30	50	KKEA	biogenic
CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1cc(N=Nc2cc(C(=O)O)ccc2O)c2ccccc2c1O	254799559	ZHSYRKXDOQEMFY-UHFFFAOYSA-N	789.008	11.561	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cccc(Br)c2)c1	649404	DJHXYBNVYWCTLM-DEOSSOPVSA-N	512.400	5.178	30	50	KKEA	
COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O	1461085	TULDWSLHSPHYAQ-UVDDSOTQSA-N	554.643	5.727	30	50	KKEA	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1	2757626	DQTOFVYADMSLQO-ONOMSOESSA-N	566.912	7.794	30	50	KKEA	
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	8413565	GOKRAMHFHPNPJA-NRFANRHFSA-N	500.824	5.740	30	50	KKEA	
CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2	71318051	COVMVPHACFXMAX-OYNOKLRGSA-N	560.643	5.513	30	50	KKEA	biogenic,in-man
Oc1ccc(/N=N/c2ccccc2Br)cc1/C=N/c1ccc(I)cc1	95540597	HSAUMKDNHRBNTM-OBMCKAMCSA-N	506.141	6.925	30	50	KKEA	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC1=S	97946346	KLLVJNFUMIBTCR-MOHJPFBDSA-N	550.731	5.101	30	50	KKEA	
CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CC)cc3)nc3ccc(C)cc23)cc1	98050382	BZANZPYAKANFFI-UHFFFAOYSA-N	507.674	8.325	30	50	KKEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(F)cc2)cc1	100678561	SYHYBUCIWYHLQC-MUUNZHRXSA-N	599.486	6.012	30	50	KKEA	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	100681073	KCDLQCHQRNMSTG-QHCPKHFHSA-N	596.658	5.226	30	50	KKEA	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1	150435681	HVHKVIAFIOCFPO-GXKLCEICSA-N	648.737	7.232	30	50	KKEA	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@](O)(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1Cl	248287656	GNUAFQNRAAFJAY-GLRNTARHSA-N	790.763	9.903	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	248297932	YMYQEDCYNANIPI-CWQHSXKISA-N	728.109	8.167	30	50	KKEA	in-vitro
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)OS(=O)(=O)c5ccc(C)cc5)CC[C@H]4[C@H]3CC[C@@H]2C1	257356842	KQXNMPZKGZHXNM-ALVZYVIASA-N	530.727	5.858	30	50	KKEA	
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1	1112363	RRJALXFLICJREM-UHFFFAOYSA-N	510.834	5.085	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	2779806	AWHUUILQNOLHPC-WINIVTDRSA-N	521.610	5.036	30	50	KKEA	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100669450	ZTCJSNNBQMAOMF-DCFHFQCYSA-N	581.432	7.468	30	50	KKEA	
N#Cc1ccc(C#N)c2cc(/C=C\c3ccc(/C=C/c4ccc5c(C#N)ccc(C#N)c5c4)c(Br)c3)ccc12	101144559	JDSKAINDZBCROD-AFCKVHGPSA-N	561.442	8.583	30	50	KKEA	
CCCCCCCCCCCCCCCCn1c(N/N=C(/C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	102298364	DJOMXIGXCVRNFY-GIBOGKFOSA-N	522.738	6.741	30	50	KKEA	
O=C(/C=C/c1ccc(N2C(=O)c3ccc(Oc4cccc(Oc5ccc6c(c5)C(=O)N(c5ccc(/C=C/C(=O)c7ccccc7)cc5)C6=O)c4)cc3C2=O)cc1)c1ccccc1	150413405	UOERDYDEZLEJGC-UOSOPFLXSA-N	812.834	10.665	30	50	KKEA	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nnc(SCc5ccc(Cl)cc5Cl)s4)[C@H]3c3cccc(Cl)c3)ccc2O1	150484877	GKZPVEVDUNHMNT-GMBUILNLSA-N	644.989	7.740	30	50	KKEA	
CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)nc1-c1ccccc1	299738335	WVYLWQBDCDRQDR-UHFFFAOYSA-N	629.911	10.373	30	50	KKEA	
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OCC)C3=CC[C@]12C)C(C)C	1772820486	RKZGUCXRSIGYMA-QSZXRLQHSA-N	526.758	7.275	30	50	KKEA	
CC(C)=CC[C@]1(O)C(=O)C(c2c[nH]c3ccccc23)=C(O)C(=O)[C@]1(CC=C(C)C)c1c[nH]c2ccccc12	2332925044	FKARJDVLURQXTL-ACHIHNKUSA-N	508.618	6.452	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1	2779798	DFGFXQXZMGIQRP-ZBLYBZFDSA-N	507.652	5.362	30	50	KKEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1OC	5431902	MVTQTQOWBAGXBC-GPNASLBKSA-N	551.687	6.079	30	50	KKEA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3nn4c(c3Br)N[C@@H](c3cccs3)C[C@@H]4C(F)(F)F)c2C#N)C1	8455840	IZLLPMLNHRTFFU-CDHAZOANSA-N	612.541	7.704	30	50	KKEA	
CCOc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12411762	TWTXFFLXJGPVMW-PPHZAIPVSA-N	502.611	6.286	30	50	KKEA	
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2	59603584	ZXGLJVVOZYJQSK-UKPGIYTDSA-N	568.626	5.441	30	50	KKEA	
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O	101162981	PGYQQEYWYHVHOW-OXSPQAICSA-N	584.507	6.265	30	50	KKEA	biogenic,in-vitro
CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1	150453809	OFSFZJIZXPIFLN-CBOKBIJUSA-N	648.737	7.232	30	50	KKEA	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1I	150481642	GHKLVMIFQUTKOF-FQKMCRJQSA-N	773.390	6.001	30	50	KKEA	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H]1CCC[C@@H]1Cc1ccco1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@H]1CCC[C@@H]1Cc1ccco1)C(=O)C(O)=C2C(C)C	150647007	DDRBNBPZMCJPOK-FBYVFEIESA-N	813.004	10.267	30	50	KKEA	biogenic
CCCCCCCC[C@H]1[C@@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)[C@H](CCCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)CC[C@H]1CCCCCC	238791339	GRQBQBFHMNSGNT-LZRVZZBHSA-N	861.258	14.992	30	50	KKEA	
Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c2ccccc21	253412111	PXIQSTQKIQUNML-IPYFEQEDSA-N	531.520	6.194	30	50	KKEA	biogenic
CCCCCCCC/N=C1\N=C2C(C)=CC=CN2C(=O)\C1=C\c1sc(=S)n([C@@H]2CCS(=O)(=O)C2)c1O	334158436	NYZVFFUYCRZXLJ-AGAABGOZSA-N	548.756	5.201	30	50	KKEA	
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@@]21C	1772492309	VPZQQMZIGOADDZ-GVLSCHPBSA-N	527.709	5.526	30	50	KKEA	
CCOc1cc(N2CCN(C(=NCCc3ccc(Cl)cc3Cl)NCC(=O)N3CCc4ccccc4C3)CC2)ccc1[N+](=O)[O-]	1875319999	BZKSBJXGUWLRDC-UHFFFAOYSA-N	639.584	5.196	30	50	KKEA	
COc1cc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)ccc1OCc1ccccc1	1432334	PILHMTDKIAFBJY-QHCPKHFHSA-N	538.669	6.614	30	50	KKEA	
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)c1	2866403	OLQNLCUNDIYYFX-HNNXBMFYSA-N	512.657	5.569	30	50	KKEA	
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1	33937910	XXPVSTVFAJDNET-LVBKAMOWSA-N	523.683	7.067	30	50	KKEA	
CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	64859534	CMOWJMGZBDREFB-KHTADGAOSA-N	644.923	5.100	30	50	KKEA	in-vitro
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1	100562994	AACIDKCASCFPJZ-DWACAAAGSA-N	528.446	6.554	30	50	KKEA	
CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	100575915	KADXRKNJWRAPRV-UKJJDJLKSA-N	572.101	7.242	30	50	KKEA	
CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl	100823068	RVHOUVZMOKHMIB-INIZCTEOSA-N	507.742	6.843	30	50	KKEA	
N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1I	169616354	MMXGNNJKWGPYJK-BITVEADBSA-N	585.489	6.478	30	50	KKEA	
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc(C(C)C)cc2)CC(=O)O3)C1=O	217955894	BNCSSELONJJLDH-ZUICHYAESA-N	500.547	5.893	30	50	KKEA	
CC(C)N(C(C)C)P(OCCC#N)OCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	222806615	SKQHXSLCZVVLBC-UHFFFAOYSA-N	724.836	5.188	30	50	KKEA	
CC1=CC(C)(C)N(Cc2ccccc2)c2ccc([C@@H]3C4=C(C[C@H](c5ccccc5C)CC4=O)Nc4nc5ccccc5n43)cc21	226074197	YWLABHUOLCHSHL-SXSCYYOBSA-N	590.771	8.963	30	50	KKEA	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	248293481	VJLLLMIZEJJZTE-NZTRGXKXSA-N	700.055	7.387	30	50	KKEA	in-vitro
CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](CO)O1	253487741	PFEQIEUTCKQPGL-JXHVWLOESA-N	616.836	5.266	30	50	KKEA	biogenic
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	253503508	QLSKKZPCPDCUDT-KXAMSQINSA-N	573.734	5.820	30	50	KKEA	
COc1cccc(OC)c1C(=O)Nc1cccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1	263586918	ZPSKFLGVLKFIPX-UHFFFAOYSA-N	595.446	5.168	30	50	KKEA	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCCC)CCCCCCCC(=O)O	299817252	PGKKGBQMNNEIHV-GUQLITGGSA-N	564.936	11.892	30	50	KKEA	in-vitro
CC1(C)/C(=C/C=C2C=C(I)C(=O)C(I)=C2)N(CCCS(=O)(=O)O)c2ccccc21	334160121	SFPKEYWHHIHKEO-OCKHKDLRSA-N	637.277	5.093	30	50	KKEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(Cl)cc2)cc1	631146	BAJJUBNZLDBFLH-LJQANCHMSA-N	512.971	5.073	30	50	KKEA	
O=C(CSc1nc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2s1)N1CCOCC1	713097	KCIUNFGJJYPVGL-AUEPDCJTSA-N	571.316	5.228	30	50	KKEA	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1O	1136918	IMETWJJBANOZMC-FQEVSTJZSA-N	514.397	5.046	30	50	KKEA	
C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)ccc1C	2191549	IICVYEDXQNYLPL-UHFFFAOYSA-N	557.022	6.207	30	50	KKEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1	2769521	FIPWEHRDNPUBNI-XMMPIXPASA-N	503.517	6.045	30	50	KKEA	
Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc2sc(C(=O)Nc3ccc(Cl)cc3Cl)c(N)c12	2785618	GVCVFIOUOIWZFZ-UHFFFAOYSA-N	520.257	7.035	30	50	KKEA	
CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC	9600811	XFHJHCYKLAVHCL-LYZGTLIUSA-N	524.057	6.451	30	50	KKEA	
CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1	19770174	UTTMAJAPPIIIAN-MYUZEXMDSA-N	516.550	5.171	30	50	KKEA	
Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)cc(S(=O)(=O)O)c1N	49775513	WXESCRGMRLUOGU-UHFFFAOYSA-N	693.781	5.762	30	50	KKEA	in-vitro
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC	85557062	LJARBVLDSOWRJT-PSXMRANNSA-O	707.007	10.464	30	50	KKEA	endogenous,in-man
COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1O	100553575	BEIFESRXCUTSIZ-KCWXNJEJSA-N	622.943	6.964	30	50	KKEA	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1	150467509	JKMPBZDLKOXVGM-CZNAVJSXSA-N	668.580	7.100	30	50	KKEA	
Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCc4ccccc4)c3)s2)cc1	150472814	JBYJSYGGSIUHDS-AHPONGEQSA-N	663.777	7.115	30	50	KKEA	
CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)c(Br)c1OCc1ccccc1Cl	150508798	LIXWQIXQIJVAOJ-LJAQVGFWSA-N	712.891	8.656	30	50	KKEA	
O=C(O)c1ccc(CN2C(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4Cl)c(Cl)c3)S/C2=N/c2ccccc2)cc1	150630344	AZUSFDIHHVKTIV-CYROBRTFSA-N	623.945	8.728	30	50	KKEA	
O=C1C=CC(=O)C2(CCCCC2)C(=O)C=CC(=O)C2(CCCCC2)C(=O)C=CC(=O)C2(CCCCC2)C(=O)C=CC(=O)C12CCCCC2	254494268	YAYBQUUUNGVSFS-UHFFFAOYSA-N	656.816	6.580	30	50	KKEA	
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	254874277	IOMFTBLAJCYZSH-ZMKVMQMDSA-N	612.936	9.623	30	50	KKEA	
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]5[C@@H]4CC[C@@]3(O)C2)cc1	257350456	XPJNEQXDOHDZSX-MBFPZMOYSA-N	558.869	8.305	30	50	KKEA	
COc1cccc(OC)c1/C=N/N=C(O)COc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1	328599152	QCBFBYIRXRWBQS-ALQBTCKLSA-N	552.030	7.609	30	50	KKEA	
CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@@H]5C	1772492799	LVTNLLLUDCLYMC-XDDCNHHXSA-N	570.899	9.485	30	50	KKEA	
Cc1cccc(C)c1NC(=O)[C@@H](c1nccnc1C)N(C(=O)c1cc(-c2ccc(C#N)cc2F)on1)[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1	2325851446	ZVICDWWLNVNNRV-ZOYWYXQUSA-N	681.769	6.678	30	50	KKEA	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(Br)c1	2757873	AQIAITQBRRILQJ-NFQMXDRXSA-N	586.548	6.124	30	50	KKEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1	19804535	QJVYDJLRJMJUDR-DEOSSOPVSA-N	506.385	6.314	30	50	KKEA	
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1	27547312	NPDSLGKIRUUREY-QHCPKHFHSA-N	502.964	6.910	30	50	KKEA	
CCCCCCCCOc1ccc(C=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1	33354470	HHQLWHKWERDALQ-UHFFFAOYSA-N	562.535	7.628	30	50	KKEA	
O=S(=O)(c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)N3CCCCCC3)ccc1-2)N1CCCCCC1	97950726	GMXQXLKPJRKWPR-UHFFFAOYSA-N	592.787	5.661	30	50	KKEA	
CCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O	102188937	NKQXYSXRVZRIRI-HHHXNRCGSA-O	538.727	6.646	30	50	KKEA	
COc1ccc(/C(=N/CCc2c(C)[nH]c3ccc(Br)cc23)C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1	150348902	KYPFZECVWGVMTB-FTTXPQLCSA-N	649.545	7.095	30	50	KKEA	
COc1ccc(O)c(/C=N/c2ccc(Nc3cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c3Nc3ccc(C)cc3)cc2)c1	150452054	MKDJIQUMPXGSBI-AIMOZCANSA-N	700.589	8.419	30	50	KKEA	
CCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC	169636837	ZEQGGWNOJHBYRD-NXCSZAMKSA-N	565.968	10.343	30	50	KKEA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	253502628	NPJVQQMSVNRXBF-RLBIRDTMSA-N	561.723	5.065	30	50	KKEA	
O=c1c(/C=N/N=C2/SC(=N\c3ccccc3)/C(=N/c3ccccc3)N2c2ccccc2)coc2ccccc12	1857800397	FFNWNDOQEQIPOG-ADYZMBCOSA-N	527.609	7.197	30	50	KKEA