smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc([C@@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3=O)ccc1O	248123399	CYGIJEJDYJOUAN-XCNSZQKYSA-N	482.441	0.991	0	30	JCAC	biogenic
O=C(O)CCOCCOCCOCCNc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O	2048464846	HYRLBRBJUKIXJO-SFHVURJKSA-N	463.487	0.384	0	30	JCAC	
Cc1cn(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)nc1O	31490438	ANXCZPZRWXKMST-MOROJQBDSA-N	473.511	0.828	0	30	JCAC	
CN1CCN(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)CC1	725712457	YVKGPVNMAKDLJE-GOSISDBHSA-N	474.997	0.975	0	30	JCAC	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H]3O)[C@H]2O)cc1F	102210499	VTELESLWOUWJLQ-FHFNLSKQSA-N	475.470	0.251	0	30	JCAC	
CC(C)NC[C@@H](COc1cccc2[nH]c3ccccc3c12)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	96341983	YVGANMXWFYPODN-QQUCRPHXSA-N	474.510	0.975	0	30	JCAC	
C=C(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC	33680525	TXHZNLCKXHJYNX-UHFFFAOYSA-N	496.594	0.885	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@@H](OCCSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101178365	GXVQXAUNYBLARZ-YYWYGQEZSA-N	450.462	0.366	0	30	JCAC	
COc1ccc(-c2coc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1	59728408	WTXMHYXTGODDJX-PUIBNRJISA-N	460.435	0.656	0	30	JCAC	
CC1(C)O[C@@H]2[C@@H](COC(=O)O)O[C@@H](N3C=N[C@@H]4C(N)=NC(I)=N[C@H]43)[C@@H]2O1	299803576	ZPQJRJXZCWRKHV-GCBOEBSRSA-N	479.231	0.126	0	30	JCAC	
CO[C@@]1(NC(=O)CCCC(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@@H]21	14617061	RVSUGOGPFBLYIU-ZBFHGGJFSA-N	474.542	0.598	0	30	JCAC	biogenic
CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)OCC3	575418611	XJZNMEMKZBFUIZ-HEVMPEIHSA-N	463.483	0.734	0	30	JCAC	
Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cccc2c1=O	44021450	QTFLEEJQZRBOAR-ZFMFMYKPSA-N	456.403	0.817	0	30	JCAC	in-vitro
CC(C)[C@H]1CC[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CC1	575418122	YTIRWNSTJVSCRW-ZYONZBPOSA-N	493.553	0.612	0	30	JCAC	
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O	143001325	BLLTXLXSBUMNOK-VLXBDIDVSA-N	474.418	0.534	0	30	JCAC	
COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc1O	147548735	ZJAUSIDLRFYKAG-MIUGBVLSSA-N	462.407	0.059	0	30	JCAC	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)O	725326486	BSPZFJDYQHDZNR-WOCWXWTJSA-N	485.559	0.545	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575229412	DUXJAHFLYZUOPT-QUXXCFOZSA-N	477.422	0.366	0	30	JCAC	
Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cccc2c1=O	35645235	QTFLEEJQZRBOAR-USAWPYOZSA-N	456.403	0.817	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253489304	DUXJAHFLYZUOPT-PQTWGXLHSA-N	477.422	0.366	0	30	JCAC	
CN(C[C@@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	31350053	GLSBTKIRCIEEJO-AAEUAGOBSA-N	458.479	0.031	0	30	JCAC	
C[C@H](c1cnc2nc(N)[nH]c(=O)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	38515290	FLWWDYNPWOSLEO-MFKMUULPSA-N	469.458	0.541	0	30	JCAC	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OC2	39937323	QBMSTEZXAMABFF-XLJATGPUSA-N	496.465	0.084	0	30	JCAC	
CN1CCN2c3ccccc3Cc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]2C1	77300725	ITNHGSGVULVUQW-TYTICQBYSA-N	456.495	0.355	0	30	JCAC	in-vitro
CN1CCN(NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)CC1	725712458	YVKGPVNMAKDLJE-SFHVURJKSA-N	474.997	0.975	0	30	JCAC	
Cc1ncc(C[n+]2csc(CCOCCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1	31439924	ZBGOWTNFROYWAK-UHFFFAOYSA-O	469.373	0.858	0	30	JCAC	
CC(C)(C)C(=O)NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	263584551	WINXZTPCQCYLNM-QYVSTXNMSA-N	456.352	0.295	0	30	JCAC	
COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	44963898	PXWZKGRCFSHAMN-OVUIAQIESA-N	482.482	0.206	0	30	JCAC	in-vitro
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1	4215226	HGXLJRWXCXSEJO-GMSGAONNSA-N	470.480	0.294	0	30	JCAC	biogenic,in-man
CS(=O)(=O)NCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1	725712437	VYRMTABWAHOCLA-MRXNPFEDSA-N	498.009	0.362	0	30	JCAC	
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1	238809355	QMNWISYXSJWHRY-IZPZSTDWSA-N	784.981	0.724	0	30	JCAC	
C[C@@H](CCCC(C)(C)O)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13883291	UOHRDJCCUZRVBF-YRGUDCOPSA-N	474.455	0.064	0	30	JCAC	
O=C(O)CCOCCOCCOCCNc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O	2048464845	HYRLBRBJUKIXJO-GOSISDBHSA-N	463.487	0.384	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	144616472	DUXJAHFLYZUOPT-OPKIRLMFSA-N	477.422	0.366	0	30	JCAC	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@H]3O)[C@H]2O)cc1F	575232507	VTELESLWOUWJLQ-LQMUIDTKSA-N	475.470	0.251	0	30	JCAC	
COc1ccc(-c2cc(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc1O	147548952	ZJAUSIDLRFYKAG-VOFPXKNKSA-N	462.407	0.059	0	30	JCAC	
Cc1cnc2cc3c(cc2n1)nc(Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1C[C@@H](O)[C@@H](CO)O1)n3C	77286819	WVEUJGXCHJHAOX-RBSFLKMASA-N	478.473	0.224	0	30	JCAC	in-vitro
Cc1cc2c(cn1)=C1OC=2[C@]1(/C=C/C=C/[C@@]1([n+]2ccccc2)C2=c3cnc(C)cc3=C1O2)[n+]1ccccc1	141763435	QRDJJXVCYDRKRR-SMROUZJHSA-N	496.570	0.792	0	30	JCAC	
COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	95620844	NEAWXAXVQDDFJL-CYCKLWOHSA-N	478.406	0.084	0	30	JCAC	endogenous,in-man
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1	8637032	UOVCYSVLSRDMIY-BURNTYAHSA-N	481.454	0.915	0	30	JCAC	
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O	64553172	QAFUNFQLCIKXQS-XKVAZESUSA-N	465.587	0.563	0	30	JCAC	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H]3O)[C@@H]2O)cc1F	77286897	VTELESLWOUWJLQ-CHASAGCXSA-N	475.470	0.251	0	30	JCAC	in-vitro
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)OC2	35645520	QBMSTEZXAMABFF-ZGDKPMLOSA-N	496.465	0.084	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	202585410	DUXJAHFLYZUOPT-XTCYKFNRSA-N	477.422	0.366	0	30	JCAC	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2=O	1070013182	JLYJQBHANCHTOW-OWYKRJLGSA-N	462.495	0.705	0	30	JCAC	in-vitro
COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3O[C@@H]3C(=O)O)CC2)c(OC)c1OC	145488303	TUGUBLBOXZXUBY-DQLDELGASA-N	493.557	0.740	0	30	JCAC	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O	217531324	BSPZFJDYQHDZNR-XLSPSMHOSA-N	485.559	0.545	0	30	JCAC	
CC(=O)O[C@@H]1[C@H](CO)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	65747745	FKGDWIJBIHCCST-PQZYZXGRSA-N	464.423	0.993	0	30	JCAC	
CN(C)N(C(=O)c1ccccc1)[C@@H](C[C@@H](C(=O)O)c1cnc2nc(N)nc(N)c2n1)C(=O)O	223635526	MXLUCKUSJPJFLC-YPMHNXCESA-N	454.447	0.215	0	30	JCAC	
Cc1cnc2cc3c(cc2n1)nc(Nc1nc2c(O)nc(N)nc2n1[C@H]1C[C@H](O)[C@@H](CO)O1)n3C	575346861	WVEUJGXCHJHAOX-RRFJBIMHSA-N	478.473	0.637	0	30	JCAC	in-vitro
CC(=O)OC[C@@H]1O[C@@H](OCCSC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	35636245	GXVQXAUNYBLARZ-OBVSXPTNSA-N	450.462	0.366	0	30	JCAC	
C[C@@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	4823024	PDZWMZKEQIIYKL-GWCFXTLKSA-N	468.474	0.829	0	30	JCAC	
CC(=O)O[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O	575417461	FKGDWIJBIHCCST-MSEOUXRUSA-N	464.423	0.993	0	30	JCAC	
CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)OCC3	575418612	XJZNMEMKZBFUIZ-LVDXXPOPSA-N	463.483	0.734	0	30	JCAC	
O=C(Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I)c1ccccc1	95921564	NIHRRVGTTLNUQZ-YNEHKIRRSA-N	457.224	0.741	0	30	JCAC	
COC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	97975473	GCFDADXDOSHULB-IVPXXNPKSA-N	468.411	0.545	0	30	JCAC	
CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	28965093	UUVPYTIBUIBXTJ-ZDUSSCGKSA-N	454.447	0.268	0	30	JCAC	
C[C@H](CCCC(C)(C)O)N[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	3913964	UOHRDJCCUZRVBF-RSUGUSAISA-N	474.455	0.064	0	30	JCAC	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O	725326484	BSPZFJDYQHDZNR-TVKQPGBESA-N	485.559	0.545	0	30	JCAC	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O	725236957	BSPZFJDYQHDZNR-MIALQEHNSA-N	485.559	0.545	0	30	JCAC	
COc1c(C)c2c(c(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	13550006	BYFGTSAYQQIUCN-JIWRSLBBSA-N	496.465	0.299	0	30	JCAC	
CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC1	103586539	YTIRWNSTJVSCRW-VBYSEHRMSA-N	493.553	0.612	0	30	JCAC	in-vitro
COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	102207649	PXWZKGRCFSHAMN-QEJCBGMSSA-N	482.482	0.206	0	30	JCAC	
COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O	575418421	NEAWXAXVQDDFJL-VESVVSBFSA-N	478.406	0.084	0	30	JCAC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CCC2=O	118912878	BRPLOVMHAFXVOQ-RNMOIHFJSA-N	482.570	0.846	0	30	JCAC	
CCS[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	8637045	SYNRYQHSDXROJJ-MFKWGIFDSA-N	494.515	0.919	0	30	JCAC	
COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1O	575418420	NEAWXAXVQDDFJL-NSJOSITMSA-N	478.406	0.084	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@@H](O[C@H](C(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575418508	QXCHUKFHDDLXBX-VLRXXATKSA-N	481.454	0.313	0	30	JCAC	
COc1cc([C@@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3=O)ccc1O	248123395	CYGIJEJDYJOUAN-RHXCVEGWSA-N	482.441	0.991	0	30	JCAC	biogenic
COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O	575418419	NEAWXAXVQDDFJL-DSHXAGAUSA-N	478.406	0.084	0	30	JCAC	
COc1cc(NCc2cnc3nc(N)nc(N)c3n2)ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O	33853826	OVJUDHZWHNUDBB-LBPRGKRZSA-N	470.446	0.253	0	30	JCAC	
CC1=C[C@@H](C(=O)NOCCO)N(Cc2ccc(I)cc2F)N(C)C1=O	108646839	UXFDIDMWRXTXBG-AWEZNQCLSA-N	463.247	0.974	0	30	JCAC	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)O	725236956	BSPZFJDYQHDZNR-AXVVYFOYSA-N	485.559	0.545	0	30	JCAC	
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59737446	JSUJHPSAVAWXEN-GSVZXUNASA-N	462.407	0.059	0	30	JCAC	biogenic,in-vitro
COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1	200238310	JYFDQHNTJJOKAS-CQSZACIVSA-N	468.474	0.357	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@@H](OCCSC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	44135587	GXVQXAUNYBLARZ-IGKNDFSCSA-N	450.462	0.366	0	30	JCAC	
CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)OCC3	575418613	XJZNMEMKZBFUIZ-XQNYPUBSSA-N	463.483	0.734	0	30	JCAC	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C[C@@H](F)C(=O)O)C(=O)O)cc1	26983886	FPCVFWSJHMLPDB-OLZOCXBDSA-N	472.437	0.216	0	30	JCAC	
CCOC(=O)c1c(N)sc2c1[C@@H](C(=O)OC)[C@@H](C(=O)OC)C(C(=O)OC)=C2C(=O)OC	196256666	YPMFWOFSHPEQLH-RKDXNWHRSA-N	455.441	0.666	0	30	JCAC	
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H](n2cnc3nc(N)[nH]c(=O)c32)[C@@H]1O	31361185	XIOUDSNTNJNQQG-CKJDJMSUSA-N	479.405	0.338	0	30	JCAC	in-vitro
COC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	97975472	GCFDADXDOSHULB-VPMQLGLMSA-N	468.411	0.545	0	30	JCAC	
NCCO/N=C(\CCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(C(F)(F)F)cc1	106047225	BFHCANBAKJDDQR-PMMBLCPPSA-N	480.436	0.464	0	30	JCAC	
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H]([C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O	100096538	GNDFCKYSZIORHG-VGRBIXOBSA-N	477.642	0.943	0	30	JCAC	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@@H]3C[C@H]12	3620858	FMTDIUIBLCQGJB-ATVKTHLJSA-N	464.858	0.265	0	30	JCAC	in-vitro
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H]1OC(C)=O	35326564	FKGDWIJBIHCCST-MIUGBVLSSA-N	464.423	0.993	0	30	JCAC	in-vitro
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O	217531236	BSPZFJDYQHDZNR-LJCCNALRSA-N	485.559	0.545	0	30	JCAC	
CC1=C[C@H](C(=O)NOCCO)N(Cc2ccc(I)cc2F)N(C)C1=O	108646835	UXFDIDMWRXTXBG-CQSZACIVSA-N	463.247	0.974	0	30	JCAC	
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O	1857791659	IVHVIBKVJIZKOC-RTWAVKEYSA-N	463.815	0.605	0	30	JCAC	
COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	13361661	UFGDRADYRWUNPD-CDVBAKLBSA-N	481.454	0.508	0	30	JCAC	biogenic
CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC	100118223	YOTUXHIWBVZAJQ-WSGDGUCMSA-N	467.603	0.271	0	30	JCAC	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C[C@H](F)C(=O)O)C(=O)O)cc1	13745181	FPCVFWSJHMLPDB-STQMWFEESA-N	472.437	0.216	0	30	JCAC	
CCOC(=O)C(=O)N[C@H]1CC[C@H](C(=O)N(C)C)C[C@H]1NC(=O)c1nc2c(s1)CN(C)CC2	116373274	QKJLAWLACPRXCK-KCQAQPDRSA-N	465.576	0.166	0	30	JCAC	
CN1CCN2c3ccccc3Cc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@H]2C1	100053314	ITNHGSGVULVUQW-VUSMWSEZSA-N	456.495	0.355	0	30	JCAC	
COC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC	22062144	DIQFVFAFHNQUTG-OAHLLOKOSA-N	482.501	0.445	0	30	JCAC	in-vitro
CC(=O)OC[C@H]1O[C@@H](n2c(C(F)(F)F)nc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22009450	CGINBVWZNFCUAM-SDBHATRESA-N	461.353	0.751	0	30	JCAC	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)O	13536988	BHYBKKFGHQVXFO-ROUUACIJSA-N	476.530	0.636	0	30	JCAC	
COC(=O)[C@H]1O[C@@H](Oc2ccccc2C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	137182854	OYMYHWWBEZVDAQ-RXBWTVHKSA-N	454.384	0.457	0	30	JCAC	
CCOC(=O)c1c(N)sc2c1[C@H](C(=O)OC)[C@H](C(=O)OC)C(C(=O)OC)=C2C(=O)OC	196256685	YPMFWOFSHPEQLH-IUCAKERBSA-N	455.441	0.666	0	30	JCAC	
COc1cc([C@@H]2[C@H]3C=C([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3=O)ccc1O	248123397	CYGIJEJDYJOUAN-SPTGJUKKSA-N	482.441	0.991	0	30	JCAC	biogenic
Cc1ccc(S(=O)(=O)C[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]2O)cc1	8626894	GSAUVLVGNOSMJI-BFHYXJOUSA-N	492.291	0.572	0	30	JCAC	
COC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	97975471	GCFDADXDOSHULB-ZZAJSIFASA-N	468.411	0.545	0	30	JCAC	
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1	59767168	ULVBHEFDGPIWAT-LFXZADKFSA-N	462.407	0.059	0	30	JCAC	
CC(=O)O[C@H](CN1CCN(CCc2ccccc2)CC1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	31562018	GAAJEMZXRGGKTC-HXUWFJFHSA-N	468.558	0.226	0	30	JCAC	
COC(=O)[C@H]1O[C@H](Oc2ccccc2C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	263584292	OYMYHWWBEZVDAQ-ZTTBQOKTSA-N	454.384	0.457	0	30	JCAC	
COC(=O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O	605706698	BLLTXLXSBUMNOK-XGKROOQSSA-N	474.418	0.534	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	110342962	DUXJAHFLYZUOPT-TZDBLYRBSA-N	477.422	0.366	0	30	JCAC	
CC(C)NC[C@@H](COc1cccc2[nH]c3ccccc3c12)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	96341985	YVGANMXWFYPODN-NYTZTYALSA-N	474.510	0.975	0	30	JCAC	
Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C2)c(=O)[nH]1	13642563	CQCAEOCIDCCJDQ-RQJHMYQMSA-N	487.195	0.162	0	30	JCAC	in-vitro
Cc1cc2c(cn1)=C1OC=2[C@]1(/C=C/C=C/[C@]1([n+]2ccccc2)C2=c3cnc(C)cc3=C1O2)[n+]1ccccc1	141763030	QRDJJXVCYDRKRR-LCGOHRHDSA-N	496.570	0.792	0	30	JCAC	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)CF	96839091	SUUHZYLYARUNIA-JCKWVBRZSA-N	453.467	0.940	0	30	JCAC	
COc1cc([C@@H]2[C@H]3C=C([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3=O)ccc1O	248123392	CYGIJEJDYJOUAN-NDFLSXNKSA-N	482.441	0.991	0	30	JCAC	biogenic
CC(C)[C@H]1CC[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	575418121	YTIRWNSTJVSCRW-VCAKQONSSA-N	493.553	0.612	0	30	JCAC	
CN1CCN2c3ccccc3Cc3cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]2C1	95921542	ITNHGSGVULVUQW-NLHPHIGPSA-N	456.495	0.355	0	30	JCAC	
COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H]3O[C@@H]3C(=O)O)CC2)c(OC)c1OC	33886251	TUGUBLBOXZXUBY-NDXORKPFSA-N	493.557	0.740	0	30	JCAC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	118912877	BRPLOVMHAFXVOQ-LDVGCJRKSA-N	482.570	0.846	0	30	JCAC	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O	725236958	BSPZFJDYQHDZNR-YZLZLFLDSA-N	485.559	0.545	0	30	JCAC	
COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	102207653	PXWZKGRCFSHAMN-FHTULBRESA-N	482.482	0.206	0	30	JCAC	
CNCCCN1c2ccccc2CCc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21	96328607	XJHAOJJEVSPMBA-UOAPUEHGSA-N	458.511	0.804	0	30	JCAC	
CCOC(=O)c1c(N)sc2c1[C@@H](C(=O)OC)[C@H](C(=O)OC)C(C(=O)OC)=C2C(=O)OC	196256672	YPMFWOFSHPEQLH-BDAKNGLRSA-N	455.441	0.666	0	30	JCAC	
CN(C[C@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	31350056	GLSBTKIRCIEEJO-YPMHNXCESA-N	458.479	0.031	0	30	JCAC	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@@H]2OC(C)(C)O[C@H]12	44021096	SRBUDLXECXRPCA-LOKDSWTASA-N	474.259	0.567	0	30	JCAC	
CN(C)N(C(=O)c1ccccc1)[C@@H](C[C@H](C(=O)O)c1cnc2nc(N)nc(N)c2n1)C(=O)O	223635474	MXLUCKUSJPJFLC-AAEUAGOBSA-N	454.447	0.215	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@@H](O[C@H](C(N)=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575418507	QXCHUKFHDDLXBX-PTKIEIBWSA-N	481.454	0.313	0	30	JCAC	
O=C(O)CCOCCOCCOCCNc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1965906114	SYFPHSMLSPHFLO-KRWDZBQOSA-N	477.470	0.024	0	30	JCAC	
CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12368296	VXOKXXTVFUEGRC-OBKDMQGPSA-N	472.468	0.543	0	30	JCAC	
Cc1cn(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)nc1O	31490436	ANXCZPZRWXKMST-ZUMXRPEOSA-N	473.511	0.828	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@@H](O[C@H](C(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	575418506	QXCHUKFHDDLXBX-AQXOQHEOSA-N	481.454	0.313	0	30	JCAC	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@@H]12	34312236	JUZNIMUFDBIJCM-GUATVOGLSA-N	475.523	0.941	0	30	JCAC	in-vitro
Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cccc2c1=O	108475672	QTFLEEJQZRBOAR-GTIPSVRJSA-N	456.403	0.817	0	30	JCAC	
Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C	87493242	ZKUKMWMSYCIYRD-JTOWHCCKSA-N	461.496	0.832	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@@H](O[C@H](C(N)=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	65748788	QXCHUKFHDDLXBX-GFMQMUGXSA-N	481.454	0.313	0	30	JCAC	
CS(=O)(=O)NCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1	725712436	VYRMTABWAHOCLA-INIZCTEOSA-N	498.009	0.362	0	30	JCAC	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O	725326485	BSPZFJDYQHDZNR-VIPLHTEESA-N	485.559	0.545	0	30	JCAC	
O=[P@@](O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	100132431	SPFCOGVDMJGDCL-BUCHIQEDSA-N	488.611	0.266	0	30	JCAC	
CC1(C)O[C@@H]2[C@@H](COC(=O)O)O[C@@H](N3C=N[C@H]4C(N)=NC(I)=N[C@H]43)[C@@H]2O1	299803577	ZPQJRJXZCWRKHV-OSSHXKINSA-N	479.231	0.126	0	30	JCAC	
CNCCCN1c2ccccc2CCc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc21	77293633	XJHAOJJEVSPMBA-QMDPOKHVSA-N	458.511	0.804	0	30	JCAC	world
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H]2OC(C)(C)O[C@@H]12	22061464	SRBUDLXECXRPCA-DWURIKNASA-N	474.259	0.567	0	30	JCAC	in-vitro
CC(=O)O[C@@H](CN1CCN(CCc2ccccc2)CC1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	31562016	GAAJEMZXRGGKTC-FQEVSTJZSA-N	468.558	0.226	0	30	JCAC	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H]2OC(C)(C)O[C@H]12	44021093	SRBUDLXECXRPCA-MRCNFZFLSA-N	474.259	0.567	0	30	JCAC	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1O	35465351	MSAVZPBSIHMNFX-DODNOZFWSA-N	476.434	0.362	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@@H](OCCSC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	44960118	GXVQXAUNYBLARZ-FLXSYLCISA-N	450.462	0.366	0	30	JCAC	
Cc1cc2c(cn1)=C1OC=2[C@@]1(/C=C/C=C/[C@]1([n+]2ccccc2)C2=c3cnc(C)cc3=C1O2)[n+]1ccccc1	141763242	QRDJJXVCYDRKRR-RKSPVJMLSA-N	496.570	0.792	0	30	JCAC	
CC(C)NC[C@H](COc1cccc2[nH]c3ccccc3c12)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	96341986	YVGANMXWFYPODN-PQXHRHSNSA-N	474.510	0.975	0	30	JCAC	
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	34655994	PCBZIIGBXBDLBK-YMQHIKHWSA-N	452.412	0.961	0	30	JCAC	in-vitro
C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC	114730345	YLRUAXAPJIOHLX-UHFFFAOYSA-N	482.567	0.495	0	30	JCAC	
CC1(C)O[C@@H]2[C@@H](COC(=O)O)O[C@@H](N3C=N[C@H]4C(N)=NC(I)=N[C@@H]43)[C@@H]2O1	299803575	ZPQJRJXZCWRKHV-AOVAHRCBSA-N	479.231	0.126	0	30	JCAC	
CN1CCN2c3ccccc3Cc3cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@H]2C1	100053309	ITNHGSGVULVUQW-SSIYGWBGSA-N	456.495	0.355	0	30	JCAC	
CC1(C)O[C@@H]2[C@@H](COC(=O)O)O[C@@H](N3C=N[C@@H]4C(N)=NC(I)=N[C@@H]43)[C@@H]2O1	299803574	ZPQJRJXZCWRKHV-AGHSVHOOSA-N	479.231	0.126	0	30	JCAC	
Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)cccc2c1=O	108475678	QTFLEEJQZRBOAR-RZOIDHNWSA-N	456.403	0.817	0	30	JCAC	
NCCCC[C@H](N)C(=O)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccc(F)cc12	223748184	KKDINVWSZOZAII-BJLQDIEVSA-N	478.569	0.317	0	30	JCAC	
O=C(O)CCOCCOCCOCCNc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1965906115	SYFPHSMLSPHFLO-QGZVFWFLSA-N	477.470	0.024	0	30	JCAC	
CCS[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	12366792	SYNRYQHSDXROJJ-MDMHHNQBSA-N	494.515	0.919	0	30	JCAC	
NC(=O)CCC1(CCC(N)=O)c2cc(S(=O)(=O)O)ccc2-c2ccc(S(=O)(=O)O)cc21	33506002	SLVXAMLVRIRNRA-UHFFFAOYSA-N	468.509	0.978	0	30	JCAC	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@H]3O)[C@@H]2O)cc1F	575232509	VTELESLWOUWJLQ-XCDMZMAZSA-N	475.470	0.251	0	30	JCAC	
CC(C)[C@H]1CC[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC1	575418120	YTIRWNSTJVSCRW-FOBUCDLFSA-N	493.553	0.612	0	30	JCAC	
Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)CC(=O)O)cc3)cnc2n1	8649206	RMYZNFFUDITZRM-LBPRGKRZSA-N	455.431	0.758	0	30	JCAC	
CCCS(=O)(=O)c1nc(Cl)c2nnn([C@@H]3C[C@H](OCCO)[C@H]4OC(C)(C)O[C@H]43)c2n1	214489090	BQLQRYQMPMXBLI-RSLMWUCJSA-N	461.928	0.901	0	30	JCAC	
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O	15721999	AMLYCRQBBAKVBH-PMVMPFDFSA-N	494.596	0.570	0	30	JCAC	
COc1c(C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	35645526	PXWZKGRCFSHAMN-CGZIJNGSSA-N	482.482	0.206	0	30	JCAC	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF	25668021	SUUHZYLYARUNIA-DHSIGJKJSA-N	453.467	0.940	0	30	JCAC	
CCCS(=O)(=O)c1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@@H]23)n1	214488883	DBAYLPANSPZZNS-RSLMWUCJSA-N	450.945	0.978	0	30	JCAC	
CC(C)NC[C@H](COc1cccc2[nH]c3ccccc3c12)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	96341984	YVGANMXWFYPODN-AJLNPBRBSA-N	474.510	0.975	0	30	JCAC	
CCOC(=O)c1c(N)sc2c1[C@H](C(=O)OC)[C@@H](C(=O)OC)C(C(=O)OC)=C2C(=O)OC	196256676	YPMFWOFSHPEQLH-DTWKUNHWSA-N	455.441	0.666	0	30	JCAC	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22055970	DUXJAHFLYZUOPT-JUMAPTCESA-N	477.422	0.366	0	30	JCAC	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)OC2	575228728	QBMSTEZXAMABFF-KYXSUUJWSA-N	496.465	0.084	0	30	JCAC	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CO)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@@H]1OC(C)=O	44699743	FKGDWIJBIHCCST-AOIWZFSPSA-N	464.423	0.993	0	30	JCAC	
COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H]3O[C@H]3C(=O)O)CC2)c(OC)c1OC	33886169	TUGUBLBOXZXUBY-ORYQWCPZSA-N	493.557	0.740	0	30	JCAC	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@@H]2OC(C)(C)O[C@@H]12	22061461	SRBUDLXECXRPCA-NMSKTSORSA-N	474.259	0.567	0	30	JCAC	in-vitro
COc1ccc(CN2CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3O[C@H]3C(=O)O)CC2)c(OC)c1OC	13537934	TUGUBLBOXZXUBY-ZLGUVYLKSA-N	493.557	0.740	0	30	JCAC	
C[C@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	4823026	PDZWMZKEQIIYKL-MFKMUULPSA-N	468.474	0.829	0	30	JCAC	
CC(=O)N[C@H]1[C@H](Oc2ccccc2C=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8834014	JRUUVHXGXKCSTK-PFAUGDHASA-N	451.428	0.534	0	30	JCAC	
C[C@@H](c1cnc2nc(N)[nH]c(=O)c2n1)N(C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	38515289	FLWWDYNPWOSLEO-GWCFXTLKSA-N	469.458	0.541	0	30	JCAC	
CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O	112022577	MODXUQZMEBLSJD-VCDUNCIKSA-N	467.603	0.271	0	30	JCAC	
COCCOC(=O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	8618257	ZOEHZJLMNVNPBB-UHFFFAOYSA-N	450.473	0.553	0	30	JCAC