smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4	299754808	UDCVVHBNXAUZCQ-XOMROGLOSA-N	782.884	4.563	0	30	KJAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	575417928	MGYSOGKBNZIUDZ-AJJRAWPCSA-N	764.821	4.587	0	30	KJAC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4cncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	103665539	NYJZTPKLBIEHRX-ZGIBFIJWSA-N	538.604	4.501	0	30	KJAC	
COC(=O)C[C@]1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1cc(Cl)c(Cl)cc1Cl	1046752	REKLHYIJDKSNGD-LJQANCHMSA-N	537.577	4.881	0	30	KJAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OC)c(OC)c2)[C@@H]1c1ccccc1C(F)(F)F	22057908	WIPLOFLDFMMTQH-XMMPIXPASA-N	519.516	4.916	0	30	KJAC	in-vitro
COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	103664946	OKPJBCVKXMMXTJ-WXIAYYLYSA-N	651.886	4.860	0	30	KJAC	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@H]1/N=N/c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1	198027901	IFZDZRJOKUHLMJ-XJPNONJMSA-N	640.483	4.923	0	30	KJAC	
Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(c4nc(-c5ccccc5)ns4)CC3)s2)cs1	3078803	WVVCCGHDUJNQOL-UHFFFAOYSA-N	503.700	4.600	0	30	KJAC	
CCC(=O)N(CC)c1c(I)cc(I)c(O[C@H](CC)C(=O)O)c1I	95829309	YOKNDPUQYBRNIH-SNVBAGLBSA-N	657.024	4.505	0	30	KJAC	
O=c1cc(-c2ccc(Cl)cc2)oc2cc(OC[C@H](O)CS(=O)(=O)c3ccc(Cl)cc3)ccc12	1039610	FQVYSIQUXCPVIJ-SFHVURJKSA-N	505.375	4.980	0	30	KJAC	
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	100310769	XBMLLJLGCSRVNC-UHFFFAOYSA-N	566.773	4.515	0	30	KJAC	
O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1OCc1ccccc1	100470056	RXHWITVEJRNKIS-YADJZMRBSA-N	579.649	4.756	0	30	KJAC	
O[C@H](CN1CCN(c2nc3ccc(Cl)cc3s2)CC1)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1	8616574	HMRQJNICZSIWNW-IBGZPJMESA-N	589.515	4.712	0	30	KJAC	
C=CC1=C(C)C(=CC2=C(C)[C@H](CCC(=O)O)C(CC3=NC(C=C4NC(=O)C(C)=C4C=C)=C(C)[C@@H]3CCC(=O)O)=N2)NC1=O	2265272041	KRAPUBRHQOHVHM-GOTSBHOMSA-N	584.673	4.828	0	30	KJAC	
Cn1c(CSc2ccnc3cc(Cl)ccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	8618188	QLCCUNQVFVLOBQ-UHFFFAOYSA-N	525.103	4.750	0	30	KJAC	
Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3[C@@H](OCc4cc5c(cc4Br)OCO5)[C@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265352071	PJNRBXASPFZUFS-LUYOFURTSA-N	658.567	4.932	0	30	KJAC	
O=C(N[C@H](Cc1cc(I)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21	380960987	WORMRNUUNCMNDY-JOCHJYFZSA-N	531.321	4.965	0	30	KJAC	
O=C(Nc1cccc(Br)c1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1	504373343	VBOWCZDVEOFGRY-UHFFFAOYSA-N	524.234	4.942	0	30	KJAC	in-vitro
Cc1csc2c(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ncnc12	1027168	JBZPBGMLDMWWTF-UHFFFAOYSA-N	510.485	4.548	0	30	KJAC	
CCN(CC)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)NCCS(=O)(=O)O)cc2Cl)c(C)c1	31476920	LYGYPMRVIXEMCK-WCWDXBQESA-N	523.464	4.730	0	30	KJAC	
CCOc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1F	33957971	KAJZNRWLPUJWCG-RPPGKUMJSA-N	503.372	4.530	0	30	KJAC	
CC(C)(C)C(=O)CN1C(=O)[C@@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21	1493885	VIJCCFFEBCOOIE-QFIPXVFZSA-N	520.630	4.676	0	30	KJAC	
CCCCN1Cc2c(n(CC(=O)Nc3ccc(C(C)(C)C)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	8636662	DVDCBZFXWHFEPM-UHFFFAOYSA-N	511.626	4.855	0	30	KJAC	
C[C@@H](/C=C/C(=O)O)COC(=O)Nc1ccc(Cc2ccc(NC(=O)OC[C@H](C)/C=C/C(=O)O)cc2)cc1	98089817	FSISFQFNKADLSS-BCNBHSBASA-N	510.543	4.928	0	30	KJAC	
CC1=CC2(C)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]12	2155211	WTEFPNPOXRWSGL-AMTVHNDQSA-N	594.464	4.991	0	30	KJAC	
COC(=O)C1=C[C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]21	252428419	CUSFSKLSFYWAJD-IHLDHJRKSA-N	594.234	4.571	0	30	KJAC	
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C	642771899	VXFWBBRRMOHFGR-UUFHNPECSA-N	771.082	4.848	0	30	KJAC	
O=C(CN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)Nc1ccc(Br)cc1	63587564	PBUPVRNURYPMMH-UHFFFAOYSA-N	508.445	4.882	0	30	KJAC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	238790976	HEBJIRRQKKTASW-OIKPOIBNSA-N	574.708	4.643	0	30	KJAC	
COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1	3796141	DUCNHKDCVVSJLG-UHFFFAOYSA-N	511.622	4.719	0	30	KJAC	in-man
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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	49538616	BBNQHOMJRFAQBN-SSJZMWBASA-N	725.788	4.567	0	30	KJAC	
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](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O	85628970	XDHNQDDQEHDUTM-ROZMNZCYSA-N	622.840	4.693	0	30	KJAC	
O=C(CC1c2ccccc2-c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	575407879	CGIVHZFPUDFHGU-KYJUHHDHSA-N	518.613	4.729	0	30	KJAC	
CC(=O)Nc1c(I)cc(I)c(O[C@H](C(=O)O)c2ccc(C)cc2)c1I	95861901	JFUOZKRPLNVNTG-HNNXBMFYSA-N	677.014	4.972	0	30	KJAC	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@@H](F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	888087364	QQQXVSXVBFQISZ-GSPBVKTESA-N	657.699	4.749	0	30	KJAC	
COc1cc(C(=O)OCCOCCN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC	95794117	DTBRWRUNMBOOFG-LJAQVGFWSA-N	569.098	4.946	0	30	KJAC	
O=S(=O)(c1cccc(Br)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	20421501	WVCWMNRGBGRJPI-UHFFFAOYSA-N	500.340	4.527	0	30	KJAC	
CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](C)OC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	111481183	GDWGSSJJHUBFBD-YMPRQMOJSA-N	519.701	4.803	0	30	KJAC	
CS(=O)(=O)c1cccc(C[C@@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1	202942969	JFOZKMSJYSPYLN-HSZRJFAPSA-N	615.491	4.767	0	30	KJAC	
CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1	4215387	ICKMASVVMCGZLR-UHFFFAOYSA-N	541.510	4.727	0	30	KJAC	in-man
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl	219922239	IFWBBOHDSVOIDW-ZEQRLZLVSA-N	560.091	4.512	0	30	KJAC	
NC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	223488563	GIQMMENYWUCMEQ-CMPUJJQDSA-N	639.682	4.574	0	30	KJAC	
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C	575431827	BMQGVNUXMIRLCK-FZMHHMNNSA-N	835.944	4.568	0	30	KJAC	in-vitro
O=C(NCc1ccc(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1)c1ccccc1	95739646	MWWPYHHHNJOWCN-UHFFFAOYSA-N	529.687	4.754	0	30	KJAC	
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)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O	2265364076	WUDBXVQNMOTFEE-FBMKIEPHSA-N	720.897	4.884	0	30	KJAC	
CC1(C)C[C@H](NC(=O)N2CCN=C2c2ccccc2)C[C@@](C)(CNC(=O)N2CCN=C2c2ccccc2)C1	44710144	UUVJJYOTIWVOBC-QABMSTFYSA-N	514.674	4.515	0	30	KJAC	
COC[C@H](C)N[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1	144844460	XWQVQSXLXAXOPJ-ACRUOGEOSA-N	513.086	4.877	0	30	KJAC	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@](OC(C)=O)(C(C)C)[C@]1(OC(C)=O)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C	100136339	NBYAUVNOQJUIOK-SKRKWXLHSA-N	616.748	4.645	0	30	KJAC	
Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1	13586705	QLUUKNMPBTWGBB-UHFFFAOYSA-N	504.061	4.887	0	30	KJAC	
CCO[C@H]1C=CN(c2ccc(F)cc2)C(=O)[C@@H]1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1	108647021	JZRSLFOYCFKXNV-FPOVZHCZSA-N	514.916	4.908	0	30	KJAC	
CC(C)(C)OC(=O)N1CCC[C@]2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)C1	757183686	FGOSBZUTTAWCDZ-PWUYWRBVSA-N	506.599	4.969	0	30	KJAC	
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C(=O)O	59278041	LJBZJAUBLJREAU-UHFFFAOYSA-N	517.929	4.899	0	30	KJAC	
CCC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O	100289007	HVHKMUMXERBUAN-BMNRKXRESA-N	588.705	4.979	0	30	KJAC	
Cc1ccc(Oc2ncccc2NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2c1CCC2	20421584	YQLZNFLPRJEHTC-UHFFFAOYSA-N	511.548	4.846	0	30	KJAC	
CCOC(CN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(C)cc2)c1)S(=O)(=O)c1ccc(C)cc1)OCC	8647810	WJBZWNGEUZFCJE-UHFFFAOYSA-N	577.721	4.670	0	30	KJAC	
C[C@@H]1OC(C)(C)N(C(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O	888087442	FFOYZGOZWLCJDO-DOYMOWJKSA-N	528.605	4.573	0	30	KJAC	
C[C@@H]1OC(C)(C)N(C(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O	888087444	FFOYZGOZWLCJDO-GTKZSKITSA-N	528.605	4.573	0	30	KJAC	
COc1c2c(c(OCc3ccccc3)c(Br)c1C(=O)N1O[C@@]3(Br)C=C[C@H]1[C@H]1OC(C)(C)O[C@@H]13)OCO2	2265352170	UKPVVSXLDKUPGB-WKOMRBBGSA-N	625.266	4.703	0	30	KJAC	
COC(=O)c1ccccc1/N=N/[C@@H](C(C)=O)C(=O)Nc1ccc(NC(=O)[C@@H](/N=N/c2ccccc2C(=O)OC)C(C)=O)cc1	141634378	PIXYQDSJWJCYRB-WETSLBOHSA-N	600.588	4.620	0	30	KJAC	
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2	68152781	ZZWJKLGCDHYVMB-IFCAXNDLSA-N	606.626	4.595	0	30	KJAC	
C=CC1=C(C)C(=CC2=C(C)[C@H](CCC(=O)O)C(CC3=NC(C=C4NC(=O)C(C)=C4C=C)=C(C)[C@H]3CCC(=O)O)=N2)NC1=O	2265272043	KRAPUBRHQOHVHM-XZOQPEGZSA-N	584.673	4.828	0	30	KJAC	
CC(=O)Nc1c(I)cc(I)c(O[C@@H](C(=O)O)c2ccc(C)cc2)c1I	95861903	JFUOZKRPLNVNTG-OAHLLOKOSA-N	677.014	4.972	0	30	KJAC	
Cc1c(Br)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1c(F)cccc1F	100031190	ZIIJMTVOPPMHDE-FQEVSTJZSA-N	550.400	4.673	0	30	KJAC	
CO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@H](C)[C@H](O)/C=C/C=C/C=C/C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C	263589177	FXSFWUNCIOIMAC-JCAUSPKWSA-N	839.032	4.819	0	30	KJAC	
COc1c2c(c(OCc3ccccc3)c(Br)c1C(=O)N1O[C@@]3(Br)C=C[C@H]1[C@@H]1OC(C)(C)O[C@H]13)OCO2	2265352171	UKPVVSXLDKUPGB-ZGTNTYSMSA-N	625.266	4.703	0	30	KJAC	
O=c1cc(-c2ccc(Cl)cc2)oc2cc(OC[C@@H](O)CS(=O)(=O)c3ccc(Cl)cc3)ccc12	1039611	FQVYSIQUXCPVIJ-GOSISDBHSA-N	505.375	4.980	0	30	KJAC	
O=C1c2c(O)cc(O)cc2O[C@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)CC3)O[C@H]2c1ccc(O)cc1	3922945	ISQNBCHHDNWNEQ-TVNVSJRUSA-N	526.497	4.885	0	30	KJAC	biogenic
COc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5)c2c1)C[C@@](C)(O)CC3=O	85897620	PBRWKDURCHPDEL-JGCGQSQUSA-N	556.567	4.670	0	30	KJAC	
C/C=C/[C@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299803254	DJZCTUVALDDONK-AYIQRNOJSA-N	866.099	4.984	0	30	KJAC	
COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)OC)C(C)C)ccc1OC	35821880	PPQCIDBDYQDULA-ZEQRLZLVSA-N	501.620	4.783	0	30	KJAC	in-vitro
CCCC[Sn](SCCOC(=O)CCCC(=O)OC)(SCCOC(=O)CCCC(=O)OC)SCCOC(=O)CCCC(=O)OC	195751432	CAKFTADZGWLUAD-UHFFFAOYSA-K	791.592	4.585	0	30	KJAC	
CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1C(F)(F)F	1027230	FNZRPBSWUCZUDG-UHFFFAOYSA-N	507.412	4.887	0	30	KJAC	
C/C=C/[C@H]1O[C@@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299754607	AQXXGIBOZQZSAT-KNYMXPBSSA-N	852.072	4.594	0	30	KJAC	
COC(=O)C1=C[C@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]21	252428421	CUSFSKLSFYWAJD-UQFQDWDZSA-N	594.234	4.571	0	30	KJAC	
Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1	146028216	MUJMYVFVAWFUJL-SNAWJCMRSA-O	601.873	4.597	0	30	KJAC	in-vitro
CC(=NNc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12	254835265	FIOUDEJZGDTXFP-DZGCQCFKSA-N	519.789	4.505	0	30	KJAC	
CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccccc4)s3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	214498197	HWCGWCGVPCTXKT-BLTWGMEHSA-N	624.708	4.871	0	30	KJAC	
CCCN(CCCNC(=O)CCc1ccc(O)c(I)c1)[C@H]1CCc2cccc(OC)c2C1	100084967	SJZRIAMMNCVMFZ-NRFANRHFSA-N	550.481	4.714	0	30	KJAC	
CC(C)[C@@H](N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O	114532125	GTCSIQFTNPTSLO-DNQXCXABSA-N	572.518	4.641	0	30	KJAC	
C[C@H]1C[C@@H](C[C@@H]2CC[C@H](NC(=O)OC[C@H](C)/C=C/C(=O)O)[C@H](C)C2)CC[C@H]1NC(=O)OC[C@H](C)/C=C/C(=O)O	604970894	AJFPYPUEHNZJLE-HETCNXLGSA-N	550.693	4.992	0	30	KJAC	
COc1c2c(c(OCc3ccccc3)c(Br)c1C(=O)N1O[C@@]3(Br)C=C[C@H]1[C@H]1OC(C)(C)O[C@H]13)OCO2	2265352169	UKPVVSXLDKUPGB-NIPDOCEKSA-N	625.266	4.703	0	30	KJAC	
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)O)[C@H](C)[C@H](C(C)C)O2)OC1=O	263584582	WUDBXVQNMOTFEE-WHFPNNFXSA-N	720.897	4.884	0	30	KJAC	
CCCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@H]2CCNC2)sc1C	504787890	PMTLKNOARSHUJB-URXFXBBRSA-N	560.642	4.789	0	30	KJAC	
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H](C)C2	201591547	OFDWKHIQKPKRKY-VLPWJMHXSA-N	536.577	4.958	0	30	KJAC	biogenic,in-vitro
CO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@H](C)[C@H](O)/C=C/C=C/C=C/C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C	263589176	FXSFWUNCIOIMAC-CXDIERMUSA-N	839.032	4.819	0	30	KJAC	
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)O)[C@@H](C)[C@H](C(C)C)O2)OC1=O	2265364077	WUDBXVQNMOTFEE-JAEFLMILSA-N	720.897	4.884	0	30	KJAC	
COC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1	111403639	FLXMHYAPIQKKCZ-OCEACIFDSA-N	505.915	4.555	0	30	KJAC	
NS(=O)(=O)c1cccc(N(S(=O)(=O)c2cc(Cl)sc2Cl)S(=O)(=O)c2cc(Cl)sc2Cl)c1	95739670	GXNXTVQQTOCCBA-UHFFFAOYSA-N	602.373	4.655	0	30	KJAC	
COC(=O)C1=CC2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]21	252428418	CUSFSKLSFYWAJD-IDDJURLTSA-N	594.234	4.571	0	30	KJAC	
O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	20421499	JRXCBGJALZZYTJ-UHFFFAOYSA-N	505.440	4.663	0	30	KJAC	
O=C(CON=CCC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)NCc1ccc(Cl)cc1	256080861	BLPRKLQOYPIXCU-UHFFFAOYSA-N	578.430	4.767	0	30	KJAC	
COc1cc(N)c(Br)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1cccc(C(F)(F)F)c1	33873414	IFZSTBCHFSTXSA-ALOPSCKCSA-N	512.370	4.984	0	30	KJAC	
C[C@@H]1OC(C)(C)N(C(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O	888087445	FFOYZGOZWLCJDO-PIVNMMCNSA-N	528.605	4.573	0	30	KJAC	
CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3	2265356127	ZLBGSRMUSVULIE-DELYHUHOSA-N	528.686	4.534	0	30	KJAC	
COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)N2C(=O)N[C@@H]3[C@H](CCCCC(=O)NCCOCCOCCO)SC[C@@H]32)cc1	238791506	JUTQRSCXHWSFJW-BVPJJHLOSA-N	677.864	4.576	0	30	KJAC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	100307189	HEBJIRRQKKTASW-URORMMCBSA-N	574.708	4.643	0	30	KJAC	
OCCOc1c(Br)c(Br)c(Br)c(Br)c1Br	111411531	ZANXWPPILUXIGV-UHFFFAOYSA-N	532.646	4.870	0	30	KJAC	
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@H](C)C2	44417587	OFDWKHIQKPKRKY-CEFZEKJPSA-N	536.577	4.958	0	30	KJAC	biogenic,in-vitro
CC1(C)[C@H]2CC[C@@]1(/C(=C\c1ccc(/C=C(\[C@@]34CC[C@@H](CC3=O)C4(C)C)S(=O)(=O)O)cc1)S(=O)(=O)O)C(=O)C2	2265383466	HTGWOLGVZJUQRD-VVKCHTSWSA-N	562.706	4.935	0	30	KJAC	
COc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1	95626598	DUDPVQZRWNPAOY-MRXNPFEDSA-N	506.424	4.737	0	30	KJAC	
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)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O	263584581	WUDBXVQNMOTFEE-PMZWIEIFSA-N	720.897	4.884	0	30	KJAC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[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	299807815	ZLUUPZXOPGORNG-CFEXNPFFSA-N	784.394	4.916	0	30	KJAC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[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	299807821	ZLUUPZXOPGORNG-XTJKYMIXSA-N	784.394	4.916	0	30	KJAC	
CCC/C=C\c1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccc(OC)c(O)c1Cl)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC[C@H]1NC(=O)CNC1=O	150349688	FAVCPKLIWNVVMG-AGJVLQOFSA-N	908.449	4.611	0	30	KJAC	
COc1c2c(c(OCc3ccccc3)c(Br)c1C(=O)N1O[C@@]3(Br)C=C[C@H]1[C@@H]1OC(C)(C)O[C@@H]13)OCO2	2265352168	UKPVVSXLDKUPGB-HWPRGELCSA-N	625.266	4.703	0	30	KJAC	
Cc1ccc([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1Cc1ccc(-c2ccc(-c3ccc(F)cc3)cc2)s1	504718794	DWDVIADPVQEPCO-JURZQKOZSA-N	520.622	4.635	0	30	KJAC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	238790978	HEBJIRRQKKTASW-WYMJOSIYSA-N	574.708	4.643	0	30	KJAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl	8636676	NYYLNHQZCNTWOJ-QHCPKHFHSA-N	527.408	4.934	0	30	KJAC	
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C	245205040	LJVAJPDWBABPEJ-BAQPMNOZSA-N	812.018	4.929	0	30	KJAC	biogenic,in-vitro
CCO[C@H]1C=CN(c2ccc(F)cc2)C(=O)[C@H]1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1	108647029	JZRSLFOYCFKXNV-PZJWPPBQSA-N	514.916	4.908	0	30	KJAC	
COC(=O)C[C@@]1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1cc(Cl)c(Cl)cc1Cl	1046753	REKLHYIJDKSNGD-IBGZPJMESA-N	537.577	4.881	0	30	KJAC	
COc1ccc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)[C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	1615527094	YZWYFYUMGKONQA-WBMZDKCQSA-N	562.644	4.658	0	30	KJAC	
CO[C@]1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1	77319651	SCDVHQXHQOSKCS-QMHDMOIISA-N	506.595	4.834	0	30	KJAC	in-vitro
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)O)[C@@H](C)[C@@H](C(C)C)O2)OC1=O	263584583	WUDBXVQNMOTFEE-YJGVGUPPSA-N	720.897	4.884	0	30	KJAC	
Cc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	1857559683	OHRIKWUZKGNQKQ-IBGZPJMESA-N	533.481	4.990	0	30	KJAC	
CO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@H](C)[C@H](O)/C=C/C=C/C=C/C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C	263589178	FXSFWUNCIOIMAC-TYQNOECYSA-N	839.032	4.819	0	30	KJAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl	8636677	NYYLNHQZCNTWOJ-HSZRJFAPSA-N	527.408	4.934	0	30	KJAC	
O=C(OC[C@@H]1O[C@H](n2cc(F)c(=S)nc2O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	299803259	DNDVKZIJKXFMBL-IGRGDXOOSA-N	590.585	4.663	0	30	KJAC	
COC(=O)c1cnc(N2CCCN(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)nc1C(F)(F)F	8618253	PJULZBVBEFXFOP-UHFFFAOYSA-N	529.519	4.605	0	30	KJAC	
CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](C[C@@H]1O)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C	263589821	SCVGLVGTMYJVOI-LEIWLFMXSA-N	807.075	4.853	0	30	KJAC	
O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1	26189270	MXEIKUWMKSYEII-SGNYCRIWSA-N	542.496	4.727	0	30	KJAC	biogenic
C[C@@H]1O[C@@H](OC(=O)c2ccccc2C(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O	223572033	CXIFLPXQTOOBQD-QWPFREQLSA-N	580.589	4.631	0	30	KJAC	
O=C1c2cc(S(=O)(=O)NCC3CCCCC3)ccc2-c2ccc(S(=O)(=O)NCC3CCCCC3)cc21	1616057431	NNPBYGFKLPGBOD-UHFFFAOYSA-N	530.712	4.615	0	30	KJAC	
CC(=O)OCc1c(Br)c(Br)c(COC(C)=O)c(Br)c1Br	100227914	FMEBTGCETGEFTE-UHFFFAOYSA-N	537.824	4.863	0	30	KJAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@@H]3[C@H](CC[C@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	604933977	NZXOBPVQKQLFNG-FNDCKGTASA-N	767.731	4.825	0	30	KJAC	
O=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C2[C@H]1OC(=O)c2cc(C(=O)O)ccc21	104852121	PJATVUZGHYUXET-NDEPHWFRSA-N	562.527	4.760	0	30	KJAC	
C[C@@H](/C=C/C(=O)O)COC(=O)Nc1ccc(Cc2ccc(NC(=O)OC[C@@H](C)/C=C/C(=O)O)cc2)cc1	141887413	FSISFQFNKADLSS-YJQMPJLNSA-N	510.543	4.928	0	30	KJAC	
CO[C@]1(c2ccc(C)c(Cc3ccc(-c4ccccc4)s3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	214498150	HWCGWCGVPCTXKT-STWUNAAISA-N	624.708	4.871	0	30	KJAC	
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2	585123564	XOCXXEYUGYTCNG-YDPOOVIKSA-N	586.766	4.531	0	30	KJAC	
O=C(O)COCCN(C(=O)c1ccc(Cl)s1)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1	43152757	XEOFNNZMYBBFPT-INIZCTEOSA-N	598.486	4.620	0	30	KJAC	in-vitro
Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@@H](OCc4cc5c(cc4Br)OCO5)[C@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265352072	PJNRBXASPFZUFS-LZIKXMRGSA-N	658.567	4.932	0	30	KJAC	
COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1	40955709	PVTIQVJHZDSETN-UHFFFAOYSA-N	512.397	4.522	0	30	KJAC	in-vitro
CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)[C@H](C(=O)NC(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C	144586138	SQGBBBRRYJZSFS-JCAQUDJLSA-N	609.764	4.807	0	30	KJAC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	238790911	BSNLCQCLNQFWST-WYMJOSIYSA-N	574.708	4.643	0	30	KJAC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)n2n1	1039989	KNTHLCZKNYQADP-UHFFFAOYSA-N	535.514	4.575	0	30	KJAC	
CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@@H](C)OC(=O)[C@H](CC(=O)O)S(=O)(=O)O	111904198	GDWGSSJJHUBFBD-WTKPUWKFSA-N	519.701	4.803	0	30	KJAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@@H]3[C@H](CC[C@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	604933978	NZXOBPVQKQLFNG-MDLHHVKISA-N	767.731	4.825	0	30	KJAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@@H]3[C@H](CC[C@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	604933976	NZXOBPVQKQLFNG-DJBXKESESA-N	767.731	4.825	0	30	KJAC	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)C)C(C)C	503995684	BLUGYPPOFIHFJS-YYGNAEPHSA-N	771.082	4.848	0	30	KJAC	
O=C(CSc1nnc(OC(=O)c2cccs2)n1C1Cc2ccccc2C1)c1ccc2c(c1)OCCO2	1034099	HNRKDNHTRMBHMN-UHFFFAOYSA-N	519.604	4.645	0	30	KJAC	
CCNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4	299754806	UDCVVHBNXAUZCQ-VXPFZBFYSA-N	782.884	4.563	0	30	KJAC	
C[S@](=O)(=NC(=S)NC(=O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12)c1ccc(Cl)cc1	2156975	VCMDGKDQDRMKFZ-MGBGTMOVSA-N	529.875	4.592	0	30	KJAC	
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C	575431828	BMQGVNUXMIRLCK-YWPSTOSVSA-N	835.944	4.568	0	30	KJAC	in-vitro
CO[C@]1(c2ccc(C)c(Cc3ccc(-c4ccc(Cc5ccccc5C)s4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	214498873	KLVVSIJMNHXALF-KLBVUYHRSA-N	566.741	4.548	0	30	KJAC	
CC1(C)C[C@@H](NC(=O)N2CCN=C2c2ccccc2)C[C@](C)(CNC(=O)N2CCN=C2c2ccccc2)C1	44710147	UUVJJYOTIWVOBC-HLADLETHSA-N	514.674	4.515	0	30	KJAC	
CO[C@@]1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1	77319655	SCDVHQXHQOSKCS-URNDJICFSA-N	506.595	4.834	0	30	KJAC	in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C	100091778	JPYFZHKSMACEQL-CBEAGQJSSA-N	619.892	4.650	0	30	KJAC	
CC(C)[C@H](NC[C@H](O)COc1ccc(CCOCC2CC2)cc1)c1ccc(NC(=O)CBr)cc1	96336368	BSDRJXUXSGNOJU-IGKIAQTJSA-N	533.507	4.716	0	30	KJAC	
Cc1c(C)c(C)c(S(=O)(=O)NCCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C	3170111	WQEYVZJWIYTWAQ-UHFFFAOYSA-N	560.582	4.913	0	30	KJAC	
CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C	575408816	NJJHRKGLNGVLNH-UHFFFAOYSA-N	648.831	4.966	0	30	KJAC	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	888087363	QQQXVSXVBFQISZ-FBKPKIIESA-N	657.699	4.749	0	30	KJAC	
Cc1ccc(S(=O)(=O)Oc2ccc3c4c2O[C@@H]2[C@@H](O)CC[C@H](C=C3)[C@]42CCN(C)S(=O)(=O)c2ccc(C)cc2)cc1	2265352134	RQPOJIZENQYTPY-TWJCPWQKSA-N	595.739	4.578	0	30	KJAC	
C[C@@H]1O[C@H](OC(=O)c2ccccc2C(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O	223572094	CXIFLPXQTOOBQD-KVUIPPHRSA-N	580.589	4.631	0	30	KJAC	
COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	228130673	OKPJBCVKXMMXTJ-UNFRKHOWSA-N	651.886	4.860	0	30	KJAC	
C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@H](C)C2	14692413	ZSAUXCVJDYCLRS-FRMHWGJPSA-N	500.588	4.754	0	30	KJAC	
O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1	72130331	RXHWITVEJRNKIS-PVEIOGNQSA-N	579.649	4.756	0	30	KJAC	in-vitro
O=C(CN(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1	111397605	MNVSGIGRAHZSAY-UHFFFAOYSA-N	535.553	4.846	0	30	KJAC	
CC[C@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O	71609211	QLRPRKJUMRQTOV-MUAVYFROSA-N	513.642	4.623	0	30	KJAC	
CN(CCN(C)S(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1)S(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1	95707546	NXVRNZLIWBKEKD-UHFFFAOYSA-N	739.700	4.582	0	30	KJAC	
COc1ccc(C[C@](C)(NC(=O)c2ccccc2)C(=O)NC(=O)[C@H](Cc2ccccc2)NC2CCCCC2)cc1	2265332631	AXWQKYWAWLNBBE-ZQAZVOLISA-N	541.692	4.603	0	30	KJAC	
COC(=O)C1=C[C@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]21	252428420	CUSFSKLSFYWAJD-ONJCETCRSA-N	594.234	4.571	0	30	KJAC	
O=S(=O)(CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)nc1)Nc1ccc(Oc2ccc(F)cc2F)nc1	6058934	VSOBGCCLPDLNLT-UHFFFAOYSA-N	584.529	4.759	0	30	KJAC	
COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](O)C[C@@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	252713135	OKPJBCVKXMMXTJ-ZZXHUEHTSA-N	651.886	4.860	0	30	KJAC	
C[C@H]1C[C@H](C[C@H]2CC[C@@H](NC(=O)OC[C@H](C)/C=C/C(=O)O)[C@H](C)C2)CC[C@@H]1NC(=O)OC[C@H](C)/C=C/C(=O)O	604970898	AJFPYPUEHNZJLE-YCBDLZJUSA-N	550.693	4.992	0	30	KJAC	
COC(Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccc(Cl)cc1)OC	1031641	FPHQFEPBXXBECP-UHFFFAOYSA-N	500.930	4.967	0	30	KJAC	
COc1cccc(OC)c1C(=O)NC(=O)Nc1c(Br)cc(Br)cc1Br	1023842	DVLDOGQKCMIWRJ-UHFFFAOYSA-N	537.002	4.953	0	30	KJAC	
CC[C@H](Oc1cccc(NC(=O)Cc2c(I)cc(I)c(N)c2I)c1)C(=O)O	95831658	ZDJNIHYAEHEKJB-AWEZNQCLSA-N	706.056	4.506	0	30	KJAC	
NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2cc(F)c(Oc3ccnc(NC(=O)C4CC4)c3)cc2F)CC1	113198274	JSZREPMBHVOAAG-UHFFFAOYSA-N	510.472	4.570	0	30	KJAC	
CC(=NNc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12	254835267	FIOUDEJZGDTXFP-UKRRQHHQSA-N	519.789	4.505	0	30	KJAC	
CCC[C@H]1C(=O)N(C2CCCCC2)/C(=N\C2CCCCC2)N1[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21	102214370	QJOOVIKYGHHVEX-QIIGOCQISA-N	528.738	4.954	0	30	KJAC	
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H](C)C2	257501415	OFDWKHIQKPKRKY-FWGQTCSRSA-N	536.577	4.958	0	30	KJAC	biogenic,in-vitro
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	100307180	HEBJIRRQKKTASW-DOEKTCAHSA-N	574.708	4.643	0	30	KJAC	
CCC[C@]1(CCc2ccccc2)CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1	604974001	ODSCYUCOVFARRF-MGFQICPGSA-N	778.799	4.676	0	30	KJAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@@H]1c1ccccc1C(F)(F)F	22063059	VBLWRCROIDERDT-HSZRJFAPSA-N	505.489	4.874	0	30	KJAC	in-vitro
Cc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)nn2C)cc1	1030368	OPTHMEHDFBMJQD-UHFFFAOYSA-N	506.428	4.944	0	30	KJAC	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)c3ccccc3)O[C@H](OC)[C@H](N=[N+]=[N-])[C@H]2OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O	205049223	HMTVMALFPJQRAX-QCIZPTTQSA-N	797.814	4.934	0	30	KJAC	
COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1	1040937	CPEPZYCJMMIOJX-UHFFFAOYSA-N	504.568	4.587	0	30	KJAC	
CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](C[C@H]1O)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C	263589822	SCVGLVGTMYJVOI-NIGIMFPJSA-N	807.075	4.853	0	30	KJAC	
Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](O)[C@@H](COC(=O)OC(C)(C)C)c2ccc3c(c2)OCO3)cc1	2265352125	ROSQVMMHCVNNLA-NZQKXSOJSA-N	565.641	4.703	0	30	KJAC	
CC(C)(C)OC(=O)N1CCC[C@@]2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)C1	757183684	FGOSBZUTTAWCDZ-OUTSHDOLSA-N	506.599	4.969	0	30	KJAC	
C[C@@H]1OC(C)(C)N(C(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O	888087443	FFOYZGOZWLCJDO-FNLHRSDSSA-N	528.605	4.573	0	30	KJAC	
C/C=C/[C@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299803256	DJZCTUVALDDONK-OJHLKMRWSA-N	866.099	4.984	0	30	KJAC	
Cc1ccn(-c2cc(Cl)ccc2[C@H](Oc2cc(-c3ccc(C[C@@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1	114216627	NCLGDOBQAWBXRA-GCJKJVERSA-N	546.937	4.510	0	30	KJAC	
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1	2265339943	FVQSSYMRZKLFDR-QRCSZXLUSA-N	614.743	4.859	0	30	KJAC	
CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccc(Cc5ccccc5C)s4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	214498927	KLVVSIJMNHXALF-GQZMCTKHSA-N	566.741	4.548	0	30	KJAC	
CC(C)[C@@H](NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1)c1ccc(NC(=O)CBr)cc1	96336371	BSDRJXUXSGNOJU-SHQCIBLASA-N	533.507	4.716	0	30	KJAC	
CC(=O)CCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C	72132427	NAMWOKXTBXOXTP-LJAQVGFWSA-N	539.636	5.000	0	30	KJAC	in-vitro
CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2	725448655	GBABOYUKABKIAF-CVDXFELCSA-N	778.947	4.754	0	30	KJAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	95739704	VJKFUTACMALGRD-UHFFFAOYSA-N	529.993	4.919	0	30	KJAC	
COC(=O)[C@@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)OCc1ccccc1	223753229	HKDQZDGSJAWADU-JOCHJYFZSA-N	545.373	4.881	0	30	KJAC	
CC(C)(C)OC(=O)N1CCC[C@@]2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2C(=O)O)C1	757183682	FGOSBZUTTAWCDZ-GIGWZHCTSA-N	506.599	4.969	0	30	KJAC	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@@H]1/N=N/c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1	198027894	IFZDZRJOKUHLMJ-RBGJJZJSSA-N	640.483	4.923	0	30	KJAC	
COc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	1615527092	YZWYFYUMGKONQA-VFQAHANWSA-N	562.644	4.658	0	30	KJAC	
COC(=O)c1ccccc1/N=N/[C@@H](C(C)=O)C(=O)Nc1ccc(NC(=O)[C@H](/N=N/c2ccccc2C(=O)OC)C(C)=O)cc1	111892375	PIXYQDSJWJCYRB-DCVWOHOWSA-N	600.588	4.620	0	30	KJAC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[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	221978908	ZLUUPZXOPGORNG-UDXCHANISA-N	784.394	4.916	0	30	KJAC	
CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](Nc1c(N[S@@](=O)C(C)(C)C)c(=O)c1=O)c1ccccc1	2048484299	GKHJYJZERKUMGD-OXRUQXSTSA-N	511.644	4.576	0	30	KJAC	
O=C(O[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	95722748	YHLULIUXPPJCPL-RPWGJLQWSA-N	566.562	4.877	0	30	KJAC	
CCC[C@]1(CCc2ccccc2)CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1	604973999	ODSCYUCOVFARRF-BDUJBNJXSA-N	778.799	4.676	0	30	KJAC	
N#CC(=CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1	6134041	OGOBPPGOLCRKKH-UHFFFAOYSA-N	538.901	4.875	0	30	KJAC	
CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@](O)(C(=O)COC(=O)c4cccc(S(=O)(=O)O)c4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12	4215464	ZKIDWWQMNXGYHV-BYJSBFAFSA-N	672.800	4.841	0	30	KJAC	in-man
COc1ccc(C(OC[C@@H](O)COCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)(c2ccccc2)c2ccc(OC)cc2)cc1	150663985	KGWOQLGAZXQHQX-UEYHYNLWSA-N	810.023	4.672	0	30	KJAC	
COC(=O)c1cc(NC(=O)c2cc(-c3ccc(OC)cc3)oc2C(F)(F)F)ccc1N1CCOCC1	1029347	NCLSUJGTYSYTSJ-UHFFFAOYSA-N	504.461	4.850	0	30	KJAC	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	888088680	LIQMFHLJXIINMW-UVMMSNCQSA-N	646.760	4.787	0	30	KJAC	
C/C=C/[C@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299803257	DJZCTUVALDDONK-OYCDFBBOSA-N	866.099	4.984	0	30	KJAC	
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1	1039487	NSQZGQCGQSGWBX-UHFFFAOYSA-N	512.968	4.593	0	30	KJAC	
C/C=C/[C@H]1O[C@@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299754608	AQXXGIBOZQZSAT-USOXJJFCSA-N	852.072	4.594	0	30	KJAC	
O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1	72130332	RXHWITVEJRNKIS-VXAGWYNOSA-N	579.649	4.756	0	30	KJAC	in-vitro
COc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)[C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1	1615527084	YZWYFYUMGKONQA-JICCGAHSSA-N	562.644	4.658	0	30	KJAC	
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)c2C)-n2c(C)nnc21	2114745130	ZIHIUFZFPMILIG-VMPREFPWSA-N	885.400	4.721	0	30	KJAC	
Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1	114216631	NCLGDOBQAWBXRA-XMSQKQJNSA-N	546.937	4.510	0	30	KJAC	
CN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21	8431840	OCXBHJMXOGQCMP-UHFFFAOYSA-N	503.312	4.573	0	30	KJAC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	111417756	BSNLCQCLNQFWST-DOEKTCAHSA-N	574.708	4.643	0	30	KJAC	
CCC(=O)N(CC)c1c(I)cc(I)c(O[C@@H](CC)C(=O)O)c1I	95829307	YOKNDPUQYBRNIH-JTQLQIEISA-N	657.024	4.505	0	30	KJAC	
O[C@@H](CN1CCN(c2nc3ccc(Cl)cc3s2)CC1)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1	8616573	HMRQJNICZSIWNW-LJQANCHMSA-N	589.515	4.712	0	30	KJAC	
C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@H](C)C2	14692416	ZSAUXCVJDYCLRS-GIOPLLCISA-N	500.588	4.754	0	30	KJAC	
CCCCCCCCCCCCCCCCCC/C=C/[C@H](CC(=O)OCCN(CCO)CCO)C(=O)OCCN(CCO)CCO	111882878	USRSIXHVNBRIKZ-KKDNCDEASA-N	658.962	4.860	0	30	KJAC	
CC1=C[C@]2(C)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]12	252428714	WTEFPNPOXRWSGL-NPYSTXKBSA-N	594.464	4.991	0	30	KJAC	
CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)[nH]cnc-5n4)cc3)c2)C1	2048541441	MPFHTFMFYAODPE-RUZDIDTESA-N	612.735	4.550	0	30	KJAC	
CCCCOC(=O)/C=C/C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C/C(=O)OCCCC	195999676	OZDOQMMXEACZAA-NZTFDADUSA-L	575.287	4.914	0	30	KJAC	
C=CC1=C(C)/C(=C\C2=N/C(=C/c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)OC)C(CCC(=O)OC)=C2C)NC1=O	100288982	UYHZQOJAPATOSQ-PXYNETBBSA-N	610.711	4.983	0	30	KJAC	
CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1	195752089	WNUUEQSIAHJIGU-BUHFOSPRSA-N	856.948	4.552	0	30	KJAC	in-vitro
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[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	299807818	ZLUUPZXOPGORNG-JJHOUANISA-N	784.394	4.916	0	30	KJAC	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C	97971485	LJVAJPDWBABPEJ-JNKXOVNYSA-N	812.018	4.929	0	30	KJAC	
CC[C@@H](Oc1cccc(NC(=O)Cc2c(I)cc(I)c(N)c2I)c1)C(=O)O	95831659	ZDJNIHYAEHEKJB-CQSZACIVSA-N	706.056	4.506	0	30	KJAC	
CCCC[C@H](Oc1c(I)cc(I)c(N(C)C(C)=O)c1I)C(=O)O	95785233	ZUOYTYCRBLTRRN-NSHDSACASA-N	657.024	4.505	0	30	KJAC	
CCCC[C@@H](Oc1c(I)cc(I)c(N(C)C(C)=O)c1I)C(=O)O	95785235	ZUOYTYCRBLTRRN-LLVKDONJSA-N	657.024	4.505	0	30	KJAC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	111417762	BSNLCQCLNQFWST-URORMMCBSA-N	574.708	4.643	0	30	KJAC	
CC(C)[C@@H](N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O	114532127	GTCSIQFTNPTSLO-BJKOFHAPSA-N	572.518	4.641	0	30	KJAC	
Cc1ccc([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(-c3ccc(F)cc3)cc2)s1	504718796	DWDVIADPVQEPCO-WWBLVGAFSA-N	520.622	4.635	0	30	KJAC	
O=C(Nc1ccccc1Cc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1)N1CCN(c2ccccn2)CC1	223648011	MZYVHJRNOMUNAH-UHFFFAOYSA-N	576.705	4.776	0	30	KJAC	
O=c1[nH]nc(SCCS(=O)(=O)c2cccc(C(F)(F)F)c2)n1-c1ccc(OCc2ccccc2)cc1	1030761	PCYFSRWJXFMTSN-UHFFFAOYSA-N	535.569	4.724	0	30	KJAC	in-vivo
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	77291305	IFCAMEQHKHEHBS-PXPWAULYSA-N	534.605	4.594	0	30	KJAC	in-vitro
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C	575431826	BMQGVNUXMIRLCK-DVBUQMQDSA-N	835.944	4.568	0	30	KJAC	in-vitro
C/C=C/[C@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299803255	DJZCTUVALDDONK-IJWVYDBLSA-N	866.099	4.984	0	30	KJAC	
COc1ccc(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1	2265364181	QKFDXGIKVGVBGT-NRLOGRAZSA-N	595.648	4.627	0	30	KJAC	
CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@H]2CCNC2)sc1C	504787892	PMTLKNOARSHUJB-XUZZJYLKSA-N	560.642	4.789	0	30	KJAC	
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=C/C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O	2265364106	ZFUKERYTFURFGA-AGNWDZAWSA-N	859.063	4.987	0	30	KJAC	
COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)cc1	111891207	UVEDMCMMLDILTG-BYYHNAKLSA-N	601.406	4.698	0	30	KJAC	
CC[C@H]([C@@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O	71609209	QLRPRKJUMRQTOV-RNWIMVQKSA-N	513.642	4.623	0	30	KJAC	
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O)[C@@H](C)/C=C\C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	2265364103	XOCXXEYUGYTCNG-AFVSOJIRSA-N	586.766	4.531	0	30	KJAC	
CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1NCCc1ccc(OC)c(OC)c1)C(=O)OCC	8629026	RLEZIVXWRRWEFU-UHFFFAOYSA-N	510.509	4.799	0	30	KJAC	
COc1cc2c(-c3c4c(c(O)c5c(O)c(C)c(OC)cc35)C(=O)C[C@@](C)(O)C4)c3c(c(O)c2c(O)c1C)C(=O)C[C@@](C)(O)C3	85885738	LZBVDXHYLXHJGU-HEVIKAOCSA-N	602.636	4.876	0	30	KJAC	
CCCN(CCCNC(=O)CCc1ccc(O)c(I)c1)[C@@H]1CCc2cccc(OC)c2C1	100084963	SJZRIAMMNCVMFZ-OAQYLSRUSA-N	550.481	4.714	0	30	KJAC	
CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC	115306389	ORRNXRYWGDUDOG-UHFFFAOYSA-N	518.570	4.590	0	30	KJAC	
CC1CCC(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)NC4CCC(C)CC4)ccc2-3)CC1	1616057465	UMHRIFYQAAERLE-UHFFFAOYSA-N	530.712	4.612	0	30	KJAC	
CCCC[Sn]1(CCCC)OC(=O)C[C@@H](O)C(=O)O[Sn](CCCC)(CCCC)O1	196005256	MYSOUECRFAEIOD-ONBRJOORSA-L	613.956	4.939	0	30	KJAC	
O=C(O)COCCN(C(=O)c1ccc(Cl)s1)c1ccc(N2C[C@@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1	208550217	XEOFNNZMYBBFPT-MRXNPFEDSA-N	598.486	4.620	0	30	KJAC	
CCOC(=O)C1CCN(c2ccccc2CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1	20421629	RELWAUHBVJHFNT-UHFFFAOYSA-N	510.988	4.856	0	30	KJAC	
CC1(C)C[C@@H](NC(=O)N2CCN=C2c2ccccc2)C[C@@](C)(CNC(=O)N2CCN=C2c2ccccc2)C1	44710145	UUVJJYOTIWVOBC-AYWVHJORSA-N	514.674	4.515	0	30	KJAC	
O=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(/C=C/c5ccc(-n6nc7ccc8cc(S(=O)(=O)O)ccc8c7n6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)nc32)c1	197490257	UTWNYBLAPKDLAJ-OWOJBTEDSA-N	834.848	4.618	0	30	KJAC	
O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265339946	GOKNAFJRMIESED-XYOBIXDJSA-N	502.611	4.844	0	30	KJAC	
COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)c(OC)c1	2144005	SPDSJUJKDYUXPV-UHFFFAOYSA-N	594.646	4.613	0	30	KJAC	
Cn1c(=O)n(CCCO[Si](C)(C)C(C)(C)C)c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1	225775627	PXEJEGSVXQVGBG-UHFFFAOYSA-N	541.950	4.773	0	30	KJAC	
C[S@@](=O)(=NC(=S)NC(=O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12)c1ccc(Cl)cc1	100216858	VCMDGKDQDRMKFZ-XIFFEERXSA-N	529.875	4.592	0	30	KJAC	
Cc1ccn(-c2cc(Cl)ccc2[C@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1	114216625	NCLGDOBQAWBXRA-AVRDEDQJSA-N	546.937	4.510	0	30	KJAC	
COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	238790228	OKPJBCVKXMMXTJ-VIJSPRBVSA-N	651.886	4.860	0	30	KJAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150658568	MGYSOGKBNZIUDZ-KVYDGXELSA-N	764.821	4.587	0	30	KJAC	
O[C@@H](CN1CCOCC1)Cn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21	95742886	XKJCZDUBZTXXJX-AWEZNQCLSA-N	547.085	4.775	0	30	KJAC	
O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21)c1ccccc1	150341252	GNYQOUZNLMTKQG-OXZXTUTPSA-N	683.677	4.654	0	30	KJAC	
Cn1c(Oc2ccc(Br)cc2Br)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C	1035305	VBTDYQVXQJNBCN-UHFFFAOYSA-N	599.077	4.562	0	30	KJAC	
Cc1c(C)c(C)c(S(=O)(=O)NCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C	3170107	IWPSZZZNQIFTMG-UHFFFAOYSA-N	546.555	4.523	0	30	KJAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OC)c(OC)c2)[C@H]1c1ccccc1C(F)(F)F	22057913	WIPLOFLDFMMTQH-DEOSSOPVSA-N	519.516	4.916	0	30	KJAC	in-vitro
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)O)[C@@H](C)[C@@H](C(C)C)O2)OC1=O	2265364079	WUDBXVQNMOTFEE-YRFFKJNBSA-N	720.897	4.884	0	30	KJAC	
COc1cc(C(=O)OCCOCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC	95794120	DTBRWRUNMBOOFG-GDLZYMKVSA-N	569.098	4.946	0	30	KJAC	
O=C(OC[C@H]1O[C@@H](c2nnc(C(F)(F)F)o2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	95725716	YOSIWJCEGYNASZ-BXXSPATCSA-N	582.487	4.837	0	30	KJAC	
O=C(O)c1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	97950171	UFFBAPYAPOWTEI-UHFFFAOYSA-N	607.907	4.697	0	30	KJAC	
CC(C)[C@@H](NC[C@H](O)COc1ccc(CCOCC2CC2)cc1)c1ccc(NC(=O)CBr)cc1	96336369	BSDRJXUXSGNOJU-RPLLCQBOSA-N	533.507	4.716	0	30	KJAC	
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=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	2265384827	VOZIAWLUULBIPN-PWVNXYKKSA-N	542.713	4.924	0	30	KJAC	
COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)OCc1ccccc1	137897214	HKDQZDGSJAWADU-QFIPXVFZSA-N	545.373	4.881	0	30	KJAC	
O=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C2[C@@H]1OC(=O)c2cc(C(=O)O)ccc21	104852125	PJATVUZGHYUXET-MUUNZHRXSA-N	562.527	4.760	0	30	KJAC	
CCNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4	299754807	UDCVVHBNXAUZCQ-XKIZKZJJSA-N	782.884	4.563	0	30	KJAC	
COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC	1857524143	UGUOUFLCZFMHNI-UHFFFAOYSA-N	506.444	4.544	0	30	KJAC	
COc1cc(C(=O)Nc2cc3cc(Br)cc(Br)c3oc2=O)cc(OC)c1OC	42837107	KCOXVRXIEOIIHZ-UHFFFAOYSA-N	513.138	4.596	0	30	KJAC	
CCN(CC)CCn1c2c(c3ccc(OC)cc31)CCN1C[C@H]3C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H](OC)[C@@H](C(=O)OC)[C@H]3C[C@H]21	95628218	WFTSRDISOMSAQC-ZNFOTRSXSA-N	707.865	4.986	0	30	KJAC	in-man
COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)c(C(F)(F)F)s1	95739674	PGLXLKGRMCHYMW-UHFFFAOYSA-N	524.586	4.727	0	30	KJAC	
C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c2C)NC1=O	4208937	UWZUXDQSJUVVTL-QSXCDPBRSA-N	612.727	4.708	0	30	KJAC	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1cc(NC(=O)c2cccc(Cl)c2)ccc1S(=O)(=O)O	111488731	RSQBYZGWFSLXHI-BYYHNAKLSA-N	576.996	4.942	0	30	KJAC	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	195768238	FAKFPWLRJYDADO-UHFFFAOYSA-N	622.284	4.537	0	30	KJAC	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@H]3OC[C@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@H](N)c3ccccc3)C(C)=C1C2(C)C	575415972	KVRBBGQICGEZIW-HZHNFOLQSA-N	925.208	4.796	0	30	KJAC	in-vitro
CC[C@@H]1C[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O1	575440548	PZRAXWNDWDNTHW-NDZCIEKMSA-N	859.050	4.994	0	30	KJAC	
O=C(N[C@@H](Cc1cc(I)ccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21	380960994	WORMRNUUNCMNDY-QFIPXVFZSA-N	531.321	4.965	0	30	KJAC	
O[C@H](CN1CCOCC1)Cn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21	95742884	XKJCZDUBZTXXJX-CQSZACIVSA-N	547.085	4.775	0	30	KJAC	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	503995683	BLUGYPPOFIHFJS-SSZAISKGSA-N	771.082	4.848	0	30	KJAC	
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]12C	245205044	LJVAJPDWBABPEJ-XLURYPMASA-N	812.018	4.929	0	30	KJAC	biogenic,in-vitro
O=C(c1c(O)cc(O)cc1O)c1c(-c2ccc(O)cc2)oc2cc(O)c3c(c12)O[C@H](c1ccc(O)cc1)[C@@H](O)C3	3922942	JBNFGJOTOPTIDE-RBISFHTESA-N	542.496	4.602	0	30	KJAC	biogenic
CC(C)OCN(COC(C)C)c1nc(N(COC(C)C)COC(C)C)nc(N(COC(C)C)COC(C)C)n1	95864168	VVSVKFADSMYFDH-UHFFFAOYSA-N	558.765	4.586	0	30	KJAC	
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO	1857523217	GQCXHIKRWBIQMD-AKJBCIBTSA-N	522.562	4.865	0	30	KJAC	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\[nH]/c(=C(\C#N)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc12	111415167	MTPSHJFXEBIBJC-BLVCXSLXSA-N	534.790	4.754	0	30	KJAC	
CCCCN1Cc2c(n(CC(=O)c3ccc(OC(F)(F)F)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	8636657	FBKPRAAPSGUEKR-UHFFFAOYSA-N	524.499	4.700	0	30	KJAC	
C[C@H](/C=C/C(=O)O)COC(=O)Nc1ccc(Cc2ccc(NC(=O)OC[C@H](C)/C=C/C(=O)O)cc2)cc1	141887220	FSISFQFNKADLSS-VQFGVVMPSA-N	510.543	4.928	0	30	KJAC	
CCOC(=O)C=C(NC(=O)Nc1cccc(C(F)(F)F)c1)NN(C)c1ncc(C(F)(F)F)cc1Cl	2265279315	RHDBYTKXUGEXNB-UHFFFAOYSA-N	525.837	4.940	0	30	KJAC	
CCO[C@@H]1C=CN(c2ccc(F)cc2)C(=O)[C@H]1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1	108647025	JZRSLFOYCFKXNV-TZIWHRDSSA-N	514.916	4.908	0	30	KJAC	
COc1ccc(C(OC[C@H](O)COCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)(c2ccccc2)c2ccc(OC)cc2)cc1	150663983	KGWOQLGAZXQHQX-YVCUOPENSA-N	810.023	4.672	0	30	KJAC	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](NC)C(C)C)C(C)C	503995682	BLUGYPPOFIHFJS-MRONRQASSA-N	771.082	4.848	0	30	KJAC	
CCOC(=O)COc1c(C(=O)OCC)sc2c1c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1	1035346	LQBFXRKYXBKASO-UHFFFAOYSA-N	510.593	4.691	0	30	KJAC	
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)c2C)-n2c(C)nnc21	2114745129	ZIHIUFZFPMILIG-URLMMPGGSA-N	885.400	4.721	0	30	KJAC	
CC1(C)[C@H]2CC[C@@]1(/C(=C/c1ccc(/C=C(/[C@@]34CC[C@@H](CC3=O)C4(C)C)S(=O)(=O)O)cc1)S(=O)(=O)O)C(=O)C2	263584018	HTGWOLGVZJUQRD-WPEZCKGJSA-N	562.706	4.935	0	30	KJAC	
CCC[C@]1(CCc2ccccc2)CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1	604974002	ODSCYUCOVFARRF-OPNIFBIFSA-N	778.799	4.676	0	30	KJAC	
COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)c(C(F)(F)F)s1	1033406	KJEFHYWAMUWLQA-UHFFFAOYSA-N	510.559	4.731	0	30	KJAC	
CC1(C)C[C@H](NC(=O)N2CCN=C2c2ccccc2)C[C@](C)(CNC(=O)N2CCN=C2c2ccccc2)C1	44710146	UUVJJYOTIWVOBC-NGQVCNFZSA-N	514.674	4.515	0	30	KJAC	
O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)[C@H](O)[C@H](COCc2ccccc2)O[C@H]1OCc1ccccc1	100470057	RXHWITVEJRNKIS-BQLFRUJOSA-N	579.649	4.756	0	30	KJAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150658567	MGYSOGKBNZIUDZ-PZLNXYOWSA-N	764.821	4.587	0	30	KJAC	
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)O)[C@@H](C)[C@H](C(C)C)O2)OC1=O	263584580	WUDBXVQNMOTFEE-BZLCKCKJSA-N	720.897	4.884	0	30	KJAC	
CC(C)(C)OC(=O)N1C[C@@H]2CC(C(=O)O)C[C@H](C1)C2NC(=O)OCC1c2ccccc2-c2ccccc21	309691802	JZIFUGFWDWEFGW-VEBJBIGDSA-N	506.599	4.871	0	30	KJAC	
CC(C)(C)OC(=O)N1CCC[C@]2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2C(=O)O)C1	757183674	FGOSBZUTTAWCDZ-FUFSCUOVSA-N	506.599	4.969	0	30	KJAC	
CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)[C@@H](O)[C@@H](C)/C=C\C=C4CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(C=C[C@H](C)[C@@H](C2CCCCC2)O1)C3	2265364100	SHRUSRJMZSPNGG-KUOHORTNSA-N	610.788	4.841	0	30	KJAC	
CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C[C@@H]1Cc1ccccc1	1774020971	XGNHKSOAAYZNLZ-FQEVSTJZSA-N	531.535	4.976	0	30	KJAC	
CC(=NNc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12	254835266	FIOUDEJZGDTXFP-HIFRSBDPSA-N	519.789	4.505	0	30	KJAC	
CCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCC	195997790	OZDOQMMXEACZAA-NRFIWDAESA-L	575.287	4.914	0	30	KJAC	
O=C(Nc1ccn([C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c(=O)n1)c1ccccc1	196677908	DMFVVKPXZHMPKX-BHYZAODMSA-N	572.665	4.679	0	30	KJAC	
O=S(=O)(c1ccccc1)c1ccc(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1	95739640	GKLZBKLAPUSSBD-UHFFFAOYSA-N	536.700	4.657	0	30	KJAC	
Cc1cc(=O)c(O)cc2c1C[C@@H]1CC(C)(C)/C=C/C[C@@]3(C)Oc4cc(O)c(=O)cc(C)c4C[C@@H]3C[C@H](O)[C@]1(C)O2	100041317	BWTQHPFSWXJOGP-CZSTYVCESA-N	548.676	4.882	0	30	KJAC	
C=CC1=C(C)C(=CC2=C(C)[C@@H](CCC(=O)O)C(CC3=NC(C=C4NC(=O)C(C)=C4C=C)=C(C)[C@@H]3CCC(=O)O)=N2)NC1=O	2265272042	KRAPUBRHQOHVHM-PKTZIBPZSA-N	584.673	4.828	0	30	KJAC	
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)O)[C@H](C)[C@H](C(C)C)O2)OC1=O	2265364078	WUDBXVQNMOTFEE-RKRHSKHESA-N	720.897	4.884	0	30	KJAC	
O=C(Nc1ccn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c(=O)n1)c1ccccc1	150098481	DMFVVKPXZHMPKX-XLJNKUFUSA-N	572.665	4.679	0	30	KJAC	
COCCOC(=O)CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1	111487868	KKDFDCUNVXQWKF-BYYHNAKLSA-N	516.942	4.922	0	30	KJAC	
O=C1N[C@@H]2[C@H](CCCCC(=O)Oc3ccc4c(c3)Oc3cc(O)ccc3[C@@]43OC(=O)c4ccccc43)SC[C@@H]2N1	113270475	OBKPWNVPXDFDIJ-WAAHYGKNSA-N	558.612	4.591	0	30	KJAC	
COc1ccc(-n2c(C=C3C(=O)N(C)c4ccccc43)nc3ccc(I)cc3c2=O)cc1	8432342	ZELXFTISOBZFII-UHFFFAOYSA-N	535.341	4.516	0	30	KJAC	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1	13374328	WJJGUIYRXBJSMQ-VMPREFPWSA-N	506.602	4.612	0	30	KJAC	biogenic
CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](Nc1c(N[S@](=O)C(C)(C)C)c(=O)c1=O)c1ccccc1	2048484300	GKHJYJZERKUMGD-YYHKQKKYSA-N	511.644	4.576	0	30	KJAC	
COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC[C@@H](OC(=O)c2ccccc2)C=C1c1cccc(OC)c1OC	2265352278	ZDPWMWLZURXZDB-REHUZNOOSA-N	525.598	4.789	0	30	KJAC	
Cc1ccc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(-c3ccc(F)cc3)cc2)s1	504718793	DWDVIADPVQEPCO-JOFXVPDFSA-N	520.622	4.635	0	30	KJAC	
COc1ccc(C[C@@](C)(NC(=O)c2ccccc2)C(=O)NC(=O)[C@H](Cc2ccccc2)NC2CCCCC2)cc1	100047934	AXWQKYWAWLNBBE-RYCFQHDISA-N	541.692	4.603	0	30	KJAC	
CCN(CCN(CCN(CC)C(=O)O)C(=O)N1c2ccccc2Sc2ccc(OC)cc21)C(=O)O	223592214	KNKDQWDVRMJLOM-UHFFFAOYSA-N	502.593	4.720	0	30	KJAC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc4cc(C)[nH]c4nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	101151103	JVHJJHVRIUFXMM-FRXPANAUSA-N	567.642	4.707	0	30	KJAC	
COC(=O)[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H](OC)[C@H]1C)C4=O	616582572	BZOQTGADCSFWHV-VQWGQVEBSA-N	697.778	4.612	0	30	KJAC	
CCCCCC(=O)CC(=O)OCC(COC(=O)CC(=O)CCCCC)OC(=O)CC(=O)CCCCC	31361899	DNBRLNRCKKEJHW-UHFFFAOYSA-N	512.640	4.603	0	30	KJAC	
CCCCCCCCCCCCCCCCCC/C=C/[C@@H](CC(=O)OCCN(CCO)CCO)C(=O)OCCN(CCO)CCO	111882872	USRSIXHVNBRIKZ-LJNHBUKQSA-N	658.962	4.860	0	30	KJAC	
CCCCOc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)cc1	8636971	HCKHQSHYSATFTJ-UHFFFAOYSA-N	503.386	4.760	0	30	KJAC	
CCNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4	299754805	UDCVVHBNXAUZCQ-MZVJXPJESA-N	782.884	4.563	0	30	KJAC	
CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@@H](C)OC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	111481177	GDWGSSJJHUBFBD-JQCUGZDKSA-N	519.701	4.803	0	30	KJAC	
O=C(N=c1ccn([C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(O)n1)c1ccccc1	616581885	DMFVVKPXZHMPKX-CDZUIXILSA-N	572.665	4.514	0	30	KJAC	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1	195768235	IYAIVFRLSPBEDX-UHFFFAOYSA-N	622.284	4.537	0	30	KJAC	
COc1cc2cc(c1Cl)NC(=O)C[C@H](OC(=O)CC(C)C)[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	223673092	RQUHJYCPMFCPFX-IWICOSTHSA-N	635.154	4.689	0	30	KJAC	
Nc1c(I)cc(I)c(C(=O)Nc2cccc(CCCC(=O)O)c2)c1I	95829518	XQLBKXTXLFNMAR-UHFFFAOYSA-N	676.030	4.742	0	30	KJAC	
O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	22795584	QIMYWIVNLPNRGT-UHFFFAOYSA-N	532.369	4.737	0	30	KJAC	
C[C@H](/C=C/C(=O)O)COC(=O)N[C@H]1CC[C@@H](C[C@H]2CC[C@@H](NC(=O)OC[C@H](C)/C=C/C(=O)O)[C@H](C)C2)C[C@H]1C	604970897	AJFPYPUEHNZJLE-XCJLVYMTSA-N	550.693	4.992	0	30	KJAC	
Cc1ccc(S(=O)(=O)Nc2cc(C)c(Br)cc2NS(=O)(=O)c2ccc(C)cc2)cc1	1040184	CEJVRPLGOWOBJB-UHFFFAOYSA-N	509.447	4.976	0	30	KJAC	
Cc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@H](O)[C@H](COC(=O)OC(C)(C)C)c2ccc3c(c2)OCO3)cc1	2265352124	ROSQVMMHCVNNLA-NFBKMPQASA-N	565.641	4.703	0	30	KJAC	
CN[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CN[C@@H](CC(C)C)C(N)=O)CC(C)C	150362583	BFHMRHNHBXKAPC-ICXWOUFDSA-N	910.177	4.983	0	30	KJAC	
COc1cc(O)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5)c2c1)C[C@](C)(O)CC3=O	85897621	PBRWKDURCHPDEL-YTTGMZPUSA-N	556.567	4.670	0	30	KJAC	
CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](C)OC(=O)[C@H](CC(=O)O)S(=O)(=O)O	111904199	GDWGSSJJHUBFBD-VJLWCUKXSA-N	519.701	4.803	0	30	KJAC	
O=C(CSc1nccc(-c2nn(-c3ccc(F)cc3)ccc2=O)n1)Nc1cc(Cl)cc(Cl)c1	1047662	PLPVJAMTSUQOTA-UHFFFAOYSA-N	502.358	4.866	0	30	KJAC	
CCN1C(=O)C(=Cc2nc3ccc(I)cc3c(=O)n2-c2cccc(OC)c2)c2ccccc21	8453421	XPTPBFMOYVFTKT-UHFFFAOYSA-N	549.368	4.906	0	30	KJAC	
COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1	3964493	VDBGPMJFHCJMOL-UHFFFAOYSA-N	575.428	4.893	0	30	KJAC	in-man
O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12	1592055749	DFYPBBJPWOUUJP-IAPPQJPRSA-N	573.621	4.851	0	30	KJAC	
Cc1ccc(-c2cc(C)n([BH-](n3nc(-c4ccc(C)nc4)cc3C)n3nc(-c4ccc(C)nc4)cc3C)n2)cn1	263589641	OHGJSMHGHYYZQV-UHFFFAOYSA-N	528.453	4.975	0	30	KJAC	
Cn1c(=O)c2c(nc(Oc3ccc(OCc4ccccc4)cc3)n2Cc2c(F)cccc2Cl)n(C)c1=O	1035592	FPXKESDOMFWQRV-UHFFFAOYSA-N	520.948	4.646	0	30	KJAC	
CCO[C@@H]1C=CN(c2ccc(F)cc2)C(=O)[C@@H]1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1	108647017	JZRSLFOYCFKXNV-CTNGQTDRSA-N	514.916	4.908	0	30	KJAC	
COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC	8616818	XFLOIHVEQOBMMF-UHFFFAOYSA-N	577.590	4.704	0	30	KJAC	
CC1=C[C@]2(C)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3[C@@H]1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]12	252428713	WTEFPNPOXRWSGL-FDAPLVOCSA-N	594.464	4.991	0	30	KJAC	
Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OS(=O)(=O)c1ccccc1OC(F)(F)F	2152876	HYWIGGCSSGVWDK-UHFFFAOYSA-N	504.486	4.884	0	30	KJAC	
CCCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C	504787889	PMTLKNOARSHUJB-QPPBQGQZSA-N	560.642	4.789	0	30	KJAC	
COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(OC)cccc3OC)cc2)cc1C(F)(F)F	1043015	CRCMEXWDBOXKQZ-UHFFFAOYSA-N	519.432	4.658	0	30	KJAC	
CC1=C[C@]2(C)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]12	252428712	WTEFPNPOXRWSGL-DNOYQGDOSA-N	594.464	4.991	0	30	KJAC	
CSc1nc(NC(=O)NS(=O)(=O)Oc2ccc(Cl)cc2Cl)nc(C23CC4CC(CC(C4)C2)C3)n1	95722966	IHOBAHSWALBQOS-UHFFFAOYSA-N	544.486	4.813	0	30	KJAC	
C=CC1=C(C)C(=CC2=C(C)[C@@H](CCC(=O)O)C(CC3=NC(C=C4NC(=O)C(C)=C4C=C)=C(C)[C@H]3CCC(=O)O)=N2)NC1=O	2265272040	KRAPUBRHQOHVHM-DHIUTWEWSA-N	584.673	4.828	0	30	KJAC	
Ic1cc(I)c(I)c(I)c1I	150592315	GGMXRUAPRJCPMY-UHFFFAOYSA-N	707.594	4.710	0	30	KJAC	
COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1	1857618781	PKONCIPMLLIAIL-UHFFFAOYSA-N	514.601	4.685	0	30	KJAC	
O=C(CSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1)Nc1ccc(C(F)(F)F)cc1	1324196	ZFSNSIOELZIXLR-UHFFFAOYSA-N	500.502	4.889	0	30	KJAC	
CC[C@H]1/C=C\C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C\C(=O)O[C@H]2[C@H](C)[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](C[C@H]1O)[C@H]2C	2265364071	SCVGLVGTMYJVOI-OBYFJLROSA-N	807.075	4.853	0	30	KJAC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	238790909	BSNLCQCLNQFWST-OIKPOIBNSA-N	574.708	4.643	0	30	KJAC	
Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c2cc(F)c(Cl)nc21	1777699126	ZSGOTPIRISESHH-MRXNPFEDSA-N	531.032	4.846	0	30	KJAC	
CCNC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c(N)c3)cc2[C@H]1c1ccc(OC)cc1C	1857792751	WKOOIGPIJNQBPY-GDLZYMKVSA-N	519.642	4.902	0	30	KJAC	
CCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC(=O)Nc1ccc(C(=O)O)cc1)C(=O)OC2	33954545	WMGUUQRGSXDDPZ-GIDUJCDVSA-N	511.527	4.815	0	30	KJAC	
CC[C@@H]([C@@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O	44460314	QLRPRKJUMRQTOV-BTYSJIOQSA-N	513.642	4.623	0	30	KJAC	
COC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3cscc3C(=O)OC)cc2)c(C(F)(F)F)s1	8637236	SRLXIVWWJVBXIW-UHFFFAOYSA-N	505.517	4.869	0	30	KJAC	
Cc1ccc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1Cc1ccc(-c2ccc(-c3ccc(F)cc3)cc2)s1	504718795	DWDVIADPVQEPCO-KMMGOQOWSA-N	520.622	4.635	0	30	KJAC	
CCCC[Sn]1(CCCC)OC(=O)C[C@H](O)C(=O)O[Sn](CCCC)(CCCC)O1	196005248	MYSOUECRFAEIOD-DXXUISRYSA-L	613.956	4.939	0	30	KJAC	
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C	245205042	LJVAJPDWBABPEJ-HOQYHYPLSA-N	812.018	4.929	0	30	KJAC	biogenic,in-vitro
COC(=O)c1ccccc1/N=N/[C@H](C(C)=O)C(=O)Nc1ccc(NC(=O)[C@H](/N=N/c2ccccc2C(=O)OC)C(C)=O)cc1	141634573	PIXYQDSJWJCYRB-KYJIDXMYSA-N	600.588	4.620	0	30	KJAC	
CC(=NNc1ncc(C(F)(F)F)cc1Cl)C1=NO[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12	254835268	FIOUDEJZGDTXFP-ZFWWWQNUSA-N	519.789	4.505	0	30	KJAC	
Nc1ccc2c(S(=O)(=O)O)cccc2c1/N=N/c1cc(Nc2nc(F)nc(F)c2Cl)ccc1S(=O)(=O)O	111851365	FZHGBFUECIGRAG-ZQHSETAFSA-N	570.943	4.796	0	30	KJAC	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1	195768239	IJWBCTQOFIMTJQ-UHFFFAOYSA-N	622.284	4.537	0	30	KJAC	
CO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@H](C)[C@H](O)/C=C/C=C/C=C/C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C	263589179	FXSFWUNCIOIMAC-UGKQAKGCSA-N	839.032	4.819	0	30	KJAC	
Cc1ccc(S(=O)(=O)Oc2cc3c(cc2OS(=O)(=O)c2ccc(C)cc2)C(=O)CC(C)(C)O3)cc1	3126307	ZFSLWBNZUGXYMN-UHFFFAOYSA-N	516.593	4.583	0	30	KJAC	
C/C=C/[C@H]1O[C@@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299754610	AQXXGIBOZQZSAT-ZHPGPDJNSA-N	852.072	4.594	0	30	KJAC	
CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(C)(=O)=O)CC3)CC2)C1)C(C)C	1857523964	ADHHOUXZPBYYSU-YOCNBXQISA-N	630.831	4.677	0	30	KJAC	
CCNC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c(N)c3)cc2[C@@H]1c1ccc(OC)cc1C	1857792752	WKOOIGPIJNQBPY-LJAQVGFWSA-N	519.642	4.902	0	30	KJAC	
O=C(Oc1nnc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1Cc2ccccc2C1)c1cccs1	95739633	CRCAVAFFFCDHBN-UHFFFAOYSA-N	529.640	4.604	0	30	KJAC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[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	299807822	ZLUUPZXOPGORNG-ZDZOLMSLSA-N	784.394	4.916	0	30	KJAC	
CCOC(=O)C1CCN(c2ncc(C=NNC(=O)c3ccc(OCc4ccc(C)cc4)cc3)s2)CC1	254600665	HCOVKGFEXALNKI-UHFFFAOYSA-N	506.628	4.574	0	30	KJAC	
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C	97971486	LJVAJPDWBABPEJ-LGODPTEJSA-N	812.018	4.929	0	30	KJAC	
Nc1c(Br)cc(Br)c2c1C(=O)c1c(Br)cc(Br)c(N)c1C2=O	111387858	KNOYUKKOVLJJRM-UHFFFAOYSA-N	553.830	4.676	0	30	KJAC	
CCC[C@]1(CCc2ccccc2)CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1	604974000	ODSCYUCOVFARRF-HZSQNHLNSA-N	778.799	4.676	0	30	KJAC	
COc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1	1033200	DUDPVQZRWNPAOY-INIZCTEOSA-N	506.424	4.737	0	30	KJAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@H]1c1ccccc1C(F)(F)F	22063062	VBLWRCROIDERDT-QHCPKHFHSA-N	505.489	4.874	0	30	KJAC	in-vitro
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]12C	245205043	LJVAJPDWBABPEJ-WTLRECABSA-N	812.018	4.929	0	30	KJAC	biogenic,in-vitro
C/C=C/[C@H]1O[C@@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C	299754609	AQXXGIBOZQZSAT-ZHLZLWQKSA-N	852.072	4.594	0	30	KJAC	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	238808754	AHSVIBHOZGBZBV-QUJQDILUSA-N	980.117	4.721	0	30	KJAC	in-vitro
COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1	3925054	WNTHBRVKPVTIQB-UHFFFAOYSA-N	526.408	4.669	0	30	KJAC	
Cc1ccccc1Cc1ccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)s2)s1	214498800	ODKCZOJIJRTWME-RVARMHLQSA-N	536.715	4.790	0	30	KJAC	
Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)cc4C(F)(F)F)O2)C3=O)cn1	205746586	AKCDDYGYIGPEKL-JQOQJDEVSA-N	538.929	4.918	0	30	KJAC	
COCCOC(=O)CCNc1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	111393360	ASPNMPVSOMVHRA-OCEACIFDSA-N	583.352	4.640	0	30	KJAC	
CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C[C@H]1Cc1ccccc1	1774020972	XGNHKSOAAYZNLZ-HXUWFJFHSA-N	531.535	4.976	0	30	KJAC	
COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	888087365	QQQXVSXVBFQISZ-HNZCNSHZSA-N	657.699	4.749	0	30	KJAC	
O=C1N[C@@H]2[C@H](CCCCC(=O)Oc3ccc4c(c3)Oc3cc(O)ccc3[C@]43OC(=O)c4ccccc43)SC[C@@H]2N1	113270476	OBKPWNVPXDFDIJ-MNCXTGKHSA-N	558.612	4.591	0	30	KJAC	
CC(C)[C@H](NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1)c1ccc(NC(=O)CBr)cc1	96336370	BSDRJXUXSGNOJU-SQHAQQRYSA-N	533.507	4.716	0	30	KJAC	
CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCC[C@]2(C(=O)O)C1	309760279	DFERHMUABUJQJX-SLQAJWMNSA-N	506.599	4.969	0	30	KJAC	
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](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O	888084668	XDHNQDDQEHDUTM-UTRUWJARSA-N	622.840	4.693	0	30	KJAC	
O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1	43226595	MXEIKUWMKSYEII-RVBRUHEGSA-N	542.496	4.727	0	30	KJAC	biogenic,in-vitro
CCc1c2c(nc3ccc(OC(=O)N4CCC(NC(=O)OCc5ccccc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC	97974609	VIMPFWDMNDERMS-PSXMRANNSA-N	652.704	4.532	0	30	KJAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	575417929	MGYSOGKBNZIUDZ-DMMUXNSCSA-N	764.821	4.587	0	30	KJAC	
COC(=O)[C@@H]1O[C@@H](Oc2ccc([C@@H]3[C@H](CC[C@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	604933979	NZXOBPVQKQLFNG-WNIDHEKOSA-N	767.731	4.825	0	30	KJAC	
CSc1nc(Sc2n[nH]c(=O)n2-c2ccc(Cl)cc2)cc(Sc2n[nH]c(=O)n2-c2ccc(Cl)cc2)n1	95703727	UNOHSVJGKORXFL-UHFFFAOYSA-N	577.504	4.556	0	30	KJAC	
C[C@H]1C[C@H](C[C@H]2CC[C@@H](NC(=O)OC[C@H](C)/C=C/C(=O)O)[C@@H](C)C2)CC[C@@H]1NC(=O)OC[C@H](C)/C=C/C(=O)O	604970896	AJFPYPUEHNZJLE-RMLODKFYSA-N	550.693	4.992	0	30	KJAC	
O=S(=O)(CCSc1ccccc1NS(=O)(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1	1037574	HBZOGKSQBLCTEU-UHFFFAOYSA-N	504.001	4.985	0	30	KJAC	
C[C@]1(OC(=O)c2ccccc2)O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	223634321	JDUMQTFFINJPNE-XFUYZNCPSA-N	610.615	4.628	0	30	KJAC	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@H](NC(=O)[C@H](NC)C(C)C)C(C)C	503995657	BLUGYPPOFIHFJS-GMFCCVMKSA-N	771.082	4.848	0	30	KJAC	
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@@H](C)/C=C\C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2	2265384861	ZBVWYDMYMRLKIV-DQDVCMNESA-N	728.920	4.842	0	30	KJAC