smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(S(=O)(=O)CCN2CCN(CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1	20442192	QKCADBXIISLKLB-UHFFFAOYSA-N	450.626	2.169	0	30	JEAC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@](O)(CC(=O)O)C[C@]2(C)[C@H]1C(=O)[C@H](O)CC(=O)O	138561573	XEVZNFPVAUNPOM-WRKYZVFKSA-N	474.550	2.377	0	30	JEAC	
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1	77311542	VPFSMXYLMDENIV-JNJCXKJTSA-N	496.512	2.046	0	30	JEAC	in-vitro
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1c(F)cccc1Cl	1033591	PVBDXWMMVJBORD-CYBMUJFWSA-N	453.879	2.297	0	30	JEAC	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265352341	OIHNHSXKRNWNAL-CDPVABSASA-N	482.647	2.460	0	30	JEAC	
COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2	3789196	CMPAGYDKASJORH-YSSFQJQWSA-N	470.522	2.106	0	30	JEAC	in-man
CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@H](c3ccccc3)OC[C@@H]2O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1	604971874	BPLXEJLPANVWGR-HKPYNGOQSA-N	467.474	2.185	0	30	JEAC	
CC(=O)Nc1ccc(OC[C@H](O)CN(C[C@@H](O)COc2ccc(NC(C)=O)cc2)C(C)C)cc1	44710262	BKDUXUMVSFIBOI-DHIUTWEWSA-N	473.570	2.493	0	30	JEAC	
CN(c1ccc2c(O)cc(S(=O)(=O)O)cc2c1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1	263584151	LDEFDCQNMXVZGK-UHFFFAOYSA-N	453.450	2.021	0	30	JEAC	
CCOC(=O)[C@@](NC(C)=O)(Nc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F	8637074	XFVCJJCGLSKQTF-JKSUJKDBSA-N	474.354	2.369	0	30	JEAC	
CCOC(=O)[C@H]1[C@H](c2cccs2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248320885	SXFBEYKGGVXSAD-PYWPEWSCSA-N	479.395	2.295	0	30	JEAC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC[C@H](O)COc1cccc2ccccc12	28631539	PMLCWCLNAKFIMB-NHTRMHBPSA-N	486.638	2.011	0	30	JEAC	
CCOC(=O)c1c[nH]c(NCCCCCCCCNc2nc(=O)c(C(=O)OCC)c[nH]2)nc1=O	17121598	LCRRLBLWHVDMPB-UHFFFAOYSA-N	476.534	2.071	0	30	JEAC	
C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	117782430	OUDQYAYIRAUNLO-ITNQAFBNSA-N	468.437	2.245	0	30	JEAC	
COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@H]2O)[C@@H]3OC(C)=O)c1C	256075667	UKPVUEBWITXZRF-NJIKPCCESA-N	476.522	2.071	0	30	JEAC	
CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	38658415	XRFOIRMXQHXTRL-IFLJBQAJSA-N	454.497	2.170	0	30	JEAC	in-vitro
O=C(O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	22052024	SRKRKWYAHKIBEW-WWMYMODYSA-N	470.636	2.150	0	30	JEAC	in-vitro
CCOC(=O)NC(=O)[C@H](C#N)C=NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl	254793021	XGCWYTFKZZLQJM-SNVBAGLBSA-N	462.816	2.460	0	30	JEAC	
CCn1c(SCC(=O)NN2CC(=O)N(c3ccc(F)cc3)CC2=O)nnc1-c1cccs1	12340825	BYZLSADIMRGRDH-UHFFFAOYSA-N	474.543	2.164	0	30	JEAC	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	28253117	DUWKBYISWFQIJY-YYWHXJBOSA-N	467.522	2.104	0	30	JEAC	
CCN(CC)c1ccc2cc(OS(=O)(=O)[C@H]3Oc4ccccc4N3S(=O)(=O)O)c(=O)oc2c1	141871963	REJFOFYLTIWRKC-HXUWFJFHSA-N	496.519	2.333	0	30	JEAC	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O[C@@H](C)C(=O)O	146055557	JPPMVSNCFXDOJX-PEKVFFNSSA-N	471.506	2.405	0	30	JEAC	
COC(=O)[C@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21	575628091	ZDYOCWILIJFUOR-GLNPOLJOSA-N	485.533	2.494	0	30	JEAC	
CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1	4557087	BPLXEJLPANVWGR-ACUVNOOJSA-N	467.474	2.185	0	30	JEAC	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265352342	OIHNHSXKRNWNAL-NRBOAPCJSA-N	482.647	2.460	0	30	JEAC	
COc1ccc([C@@H](CN2CCOCC2)c2nc(-c3ccccc3)nn(CN3CCOCC3)c2=O)cc1	20432215	GJVAPRLYMFEGBP-XMMPIXPASA-N	491.592	2.068	0	30	JEAC	
COc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc2cc1OC	13465588	BYPOQWLQYDBOQU-UHFFFAOYSA-N	452.463	2.497	0	30	JEAC	
CCOC(=O)[C@@](NC(C)=O)(Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F	8637075	XFVCJJCGLSKQTF-HZPDHXFCSA-N	474.354	2.369	0	30	JEAC	
CC(=O)OCCS[Sn](C)(SCCOC(C)=O)SCCOC(C)=O	195771262	SYPKACFPRZOONJ-UHFFFAOYSA-K	491.241	2.444	0	30	JEAC	
Cc1ccc([C@@H](CN2CCOCC2)c2nc(-c3ccccc3)nn(CN3CCOCC3)c2=O)cc1	20432211	RTLURBLRPVBJGZ-XMMPIXPASA-N	475.593	2.368	0	30	JEAC	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	14951842	WKJJKOCFFPMSNU-NYVOZVTQSA-N	450.583	2.371	0	30	JEAC	
C[C@@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@]3(OC(=O)CCC(=O)O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12	96030878	VDJNUHGXSJAWMH-SISKZVLZSA-N	474.550	2.219	0	30	JEAC	in-vitro
COC(=O)[C@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	575628094	ZDYOCWILIJFUOR-XPWKVYLSSA-N	485.533	2.494	0	30	JEAC	
Cc1cccc(-n2c(N)c(NC(=O)COc3cc(C)c(N)c(C)c3C)c(=O)n(C)c2=O)c1C	39125170	AWBKBMKAHAIBMF-UHFFFAOYSA-N	451.527	2.260	0	30	JEAC	
O=C(O)CCOCCOCCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265339996	UAQBLSTVIDRIKQ-ZGTHZTNPSA-N	461.552	2.159	0	30	JEAC	
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F	8636591	ISGJAVZWIRNDQC-CQSZACIVSA-N	452.439	2.174	0	30	JEAC	
O=C(O)C1CCN(S(=O)(=O)c2ccc(NN=Cc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c2)CC1	254289658	HAPGIASVKDQJKV-UHFFFAOYSA-N	477.455	2.434	0	30	JEAC	
C[C@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	214499811	OUDQYAYIRAUNLO-SRBYMVNNSA-N	468.437	2.245	0	30	JEAC	
COc1cc(OC)c(S(=O)(=O)O)cc1C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)O)c1	33956364	NOFWGTQJEIKCHT-GQCTYLIASA-N	458.466	2.102	0	30	JEAC	
CCOC(=O)NC(=O)[C@@H](C#N)C=NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl	254793018	XGCWYTFKZZLQJM-JTQLQIEISA-N	462.816	2.460	0	30	JEAC	
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](n2cc(I)c(N)nc2=O)C[C@@H]1O	201075090	GKUIXIRTAVPIGD-SDDRHHMPSA-N	467.380	2.100	0	30	JEAC	
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1c(F)cccc1Cl	1033590	PVBDXWMMVJBORD-ZDUSSCGKSA-N	453.879	2.297	0	30	JEAC	
CCOC(=O)[C@H]1[C@H](c2cccs2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	214575084	SXFBEYKGGVXSAD-ZUSQTZIDSA-N	479.395	2.295	0	30	JEAC	
CC(C)C[C@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O	140161168	HMUMWSORCUWQJO-CRAIPNDOSA-N	462.934	2.048	0	30	JEAC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@](O)(CC(=O)O)C[C@]2(C)[C@H]1C(=O)[C@@H](O)CC(=O)O	138561832	XEVZNFPVAUNPOM-MZYKNVNGSA-N	474.550	2.377	0	30	JEAC	
COc1cc(C=NNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc(OC)c1OC	254566498	ITZVEUOOADOODH-GOSISDBHSA-N	483.930	2.043	0	30	JEAC	
CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O	116506123	CMVHFGNTABZQJU-MKXGPGLRSA-N	484.649	2.249	0	30	JEAC	
C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	27649329	IMBXEJJVJRTNOW-LWMNMQMJSA-N	474.550	2.219	0	30	JEAC	
COC(=O)c1cnc(N2CCN(c3ncc(C(=O)OC)c(C(F)(F)F)n3)CC2)nc1C(F)(F)F	1026577	LQSPSWCNEJDEHW-UHFFFAOYSA-N	494.352	2.204	0	30	JEAC	
COC(=O)[C@@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21	38600417	ZDYOCWILIJFUOR-WNJMSJJRSA-N	485.533	2.494	0	30	JEAC	in-vitro
COC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	35588665	SXCQDTVDTJGKTQ-UHFFFAOYSA-N	457.961	2.133	0	30	JEAC	
CCOc1cc([C@H](CS(C)(=O)=O)NC(=O)c2cccc(NC(C)=O)c2C(=O)O)ccc1OC	504268767	LIFSPLXBVQQZHZ-KRWDZBQOSA-N	478.523	2.266	0	30	JEAC	
O=C(O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	35636579	SRKRKWYAHKIBEW-XGHQBKJUSA-N	470.636	2.150	0	30	JEAC	in-vitro
O=S(=O)(O)c1cc(O)c2ccc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)O)c2c1	34443215	ACRLFGBEBBLQEM-UHFFFAOYSA-N	467.268	2.274	0	30	JEAC	
O=c1c([C@@H](CN2CCOCC2)c2ccccc2)nc(-c2ccccc2)nn1CN1CCOCC1	20432192	ZCLZJMVXUFOXPU-QHCPKHFHSA-N	461.566	2.059	0	30	JEAC	
O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	34626405	DBSVRWFIIMWGLT-HGHGUNKESA-N	472.400	2.152	0	30	JEAC	in-vitro
COC(=O)[C@@]1(OC)C[C@H](O)[C@H](O)[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O1	35645248	ZPKHHOXWTUSRFI-YOUFYPILSA-N	468.395	2.296	0	30	JEAC	
CNC(=O)c1ccc(Nc2ncc(C(C)(C)C)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1	575440615	XOKDPXXHGTVJRU-UHFFFAOYSA-N	498.613	2.675	0	30	JEAC	
Nc1nc2c(nc(Nc3ccc4c(ccc5ccccc54)c3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	31415253	LNZCLSRHPHZVRV-IPMKNSEASA-N	458.478	2.393	0	30	JEAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)[C@H](O)CC(=O)O	238790044	HBQOWKUGFKNGML-HUJZWUHSSA-N	464.555	2.291	0	30	JEAC	
COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@H]2O)[C@H]3OC(C)=O)c1C	256075666	UKPVUEBWITXZRF-DIMZOTCLSA-N	476.522	2.071	0	30	JEAC	
CCCC(CCC)(NC(=O)[C@H](CCSC)NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	142845261	WQGNAJMXZIGSQX-PMACEKPBSA-N	479.643	2.210	0	30	JEAC	
COc1ccc(-n2nc(C(=O)NC=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	200605342	RRAFWRVOUFGSEW-UHFFFAOYSA-N	487.516	2.487	0	30	JEAC	
CCOCCOCCOP1(=O)OCC2(CO1)COP(=O)(OCCOCCOCC)OC2	38635674	RIGYULXXVSHDSA-UHFFFAOYSA-N	492.395	2.422	0	30	JEAC	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@H]2SC1	4215249	OCLRGULJISNUQS-OXQOHEQNSA-N	491.909	2.219	0	30	JEAC	biogenic,in-man
COC(=O)[C@@]1(OC)C[C@H](O)[C@H](O)[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O1	35645243	ZPKHHOXWTUSRFI-VNYTWHDVSA-N	468.395	2.296	0	30	JEAC	
COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccsc3)CC2)nc1C(F)(F)F	1032146	GJJKCHJGMMCMKK-UHFFFAOYSA-N	450.464	2.245	0	30	JEAC	
C/C1=C(CCO[P@@](=O)(O)OP(=O)(O)O)/C=C\C=C/S[C@@H](O)N1Cc1cnc(C)nc1N	263583802	ATHNILSPRSCYMD-BMFDJOCDSA-N	494.403	2.152	0	30	JEAC	
OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	208242340	BTCRKOKVYTVOLU-ODTAKUCXSA-N	464.942	2.004	0	30	JEAC	
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](n2cc(I)c(N)nc2=O)C[C@H]1O	201075053	GKUIXIRTAVPIGD-GRYCIOLGSA-N	467.380	2.100	0	30	JEAC	
C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(O)(O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	59839383	ZVGRGNHRYOHIOQ-PQMFKFAXSA-N	480.642	2.059	0	30	JEAC	
COc1ccc(OC[C@H](O)CNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1	12340472	GXEYOKWJLZTFMD-OAHLLOKOSA-N	454.449	2.277	0	30	JEAC	
COCCCOCCCOB(OCCCOCCCOC)OCCCOCCCOC	201185567	BAYYHZXMXLVXBN-UHFFFAOYSA-N	452.394	2.351	0	30	JEAC	
C[C@@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@@]3(OC(=O)CCC(=O)O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12	96030879	VDJNUHGXSJAWMH-ZZRNOIDPSA-N	474.550	2.219	0	30	JEAC	in-vitro
COC(=O)[C@]1(SC)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1	725395068	FYQLHRAEFLTNFZ-QHCPKHFHSA-N	455.584	2.078	0	30	JEAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)[C@@H](O)CC(=O)O	238790043	HBQOWKUGFKNGML-HYRRHBBQSA-N	464.555	2.291	0	30	JEAC	
CCOC(=O)[C@@](O)(c1ccc(N[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F	8637276	XFVCJJCGLSKQTF-HOTGVXAUSA-N	474.354	2.369	0	30	JEAC	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCC(=O)O	4422129	KBBGPRDVHUWBLB-FXFDCJOKSA-N	457.479	2.017	0	30	JEAC	in-vitro
CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1NC(=O)OCc1ccccc1	256007212	VOTXJTGQZBSOKH-OOYIDZMOSA-N	459.495	2.162	0	30	JEAC	
CC(=O)Nc1ccc(OC[C@@H](O)CN(C[C@@H](O)COc2ccc(NC(C)=O)cc2)C(C)C)cc1	44710261	BKDUXUMVSFIBOI-ZRZAMGCNSA-N	473.570	2.493	0	30	JEAC	
CC(=O)Nc1ccc(/N=N/[C@H]2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C)c(S(=O)(=O)O)c1	111898435	GHGDJQWMFYQJOE-SGRLSNSRSA-N	495.495	2.013	0	30	JEAC	
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	211057518	QJLRUAVQNXTCMO-RDJZCZTQSA-N	494.932	2.239	0	30	JEAC	
CCOc1cc([C@@H](CS(C)(=O)=O)NC(=O)c2cccc(NC(C)=O)c2C(=O)O)ccc1OC	504268768	LIFSPLXBVQQZHZ-QGZVFWFLSA-N	478.523	2.266	0	30	JEAC	in-vitro
C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2265385197	OYMOMOYFQSMAKV-ZDFLLEBVSA-N	480.598	2.122	0	30	JEAC	
CC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@H]1C[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	238791353	CYXBPWCJFCNTJQ-DNSUXTRGSA-N	464.511	2.106	0	30	JEAC	
O=C(OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1	22058326	DBSVRWFIIMWGLT-MMOPVJDHSA-N	472.400	2.152	0	30	JEAC	in-vitro
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(O)(O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	59839382	ZVGRGNHRYOHIOQ-ZKFAJXIYSA-N	480.642	2.059	0	30	JEAC	
OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@H](O)[C@H]1O	888086749	BTCRKOKVYTVOLU-QJUOVVKFSA-N	464.942	2.004	0	30	JEAC	
O=c1c([C@H](CN2CCOCC2)c2ccccc2)nc(-c2ccccc2)nn1CN1CCOCC1	20432194	ZCLZJMVXUFOXPU-HSZRJFAPSA-N	461.566	2.059	0	30	JEAC	
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)N1CCOCC1)c1coc(C)n1	95938320	PLVGDGRBPMVYPB-IAHMWCFXSA-N	494.592	2.040	0	30	JEAC	
COC(=O)[C@@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21	38600423	ZDYOCWILIJFUOR-RMFYZIOJSA-N	485.533	2.494	0	30	JEAC	in-vitro
CC(=O)Nc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(NC(C)=O)cc2)C(C)C)cc1	44710260	BKDUXUMVSFIBOI-GOTSBHOMSA-N	473.570	2.493	0	30	JEAC	
O=C(O)C1CCN(S(=O)(=O)c2ccc(NN=Cc3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)CC1	254309106	NBOOYAYZMPADNQ-UHFFFAOYSA-N	476.467	2.255	0	30	JEAC	
CCOC(=O)[C@H]1[C@H](c2cccs2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	248320887	SXFBEYKGGVXSAD-TVMMDAIPSA-N	479.395	2.295	0	30	JEAC	
OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	221233480	BTCRKOKVYTVOLU-OEYYQIPYSA-N	464.942	2.004	0	30	JEAC	
CCOC(=O)NC(=O)C(=CNc1sc(C)c(C)c1C(=O)OCC)C(=O)NC(=O)OCC	12367315	LGZZVXHNSHTSHR-UHFFFAOYSA-N	455.489	2.383	0	30	JEAC	
C[C@@H]1C[C@H]2[C@H]3CC[C@@](OC(=O)CCC(=O)O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	96030881	VDJNUHGXSJAWMH-UMYXRSNHSA-N	474.550	2.219	0	30	JEAC	in-vitro
COC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C	118215914	SUTPUCLJAVPJRS-QTYXSNHHSA-N	495.573	2.490	0	30	JEAC	
COC(=O)[C@@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21	38600426	ZDYOCWILIJFUOR-RLWCRPMMSA-N	485.533	2.494	0	30	JEAC	in-vitro
C/C1=C(CCO[P@@](=O)(O)OP(=O)(O)O)/C=C\C=C/S[C@H](O)N1Cc1cnc(C)nc1N	263583803	ATHNILSPRSCYMD-GETPJAFWSA-N	494.403	2.152	0	30	JEAC	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc(N)nc3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1	22055686	XFWRGHFUGJXDEX-VAMGGRTRSA-N	464.478	2.207	0	30	JEAC	in-vitro
CCCC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1	8637037	CMQYJAHUUHFPOU-OYTPZHDJSA-N	494.493	2.131	0	30	JEAC	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O[C@@H](C)C(=O)O	575627409	JPPMVSNCFXDOJX-WXRUQPKFSA-N	471.506	2.405	0	30	JEAC	
O=C(OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	77292072	DBSVRWFIIMWGLT-BLIXFSHQSA-N	472.400	2.152	0	30	JEAC	in-vitro
CC(C)C[C@@H](C(=O)Nc1ccn(C[C@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O	140196659	HMUMWSORCUWQJO-YJBOKZPZSA-N	462.934	2.048	0	30	JEAC	
Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@H]2SC1	39321007	YDROWRWAIBYYQX-DYESRHJHSA-N	494.602	2.132	0	30	JEAC	
COC(=O)[C@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21	575628092	ZDYOCWILIJFUOR-HFFMPCSJSA-N	485.533	2.494	0	30	JEAC	
C[C@]1(F)[C@@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1ccc(=O)[nH]c1=O	117782425	OUDQYAYIRAUNLO-JYFRSGACSA-N	468.437	2.245	0	30	JEAC	
CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](OCc2ccccc2)[C@@H]1NC(=O)OCc1ccccc1	112755606	VOTXJTGQZBSOKH-BMXMUORJSA-N	459.495	2.162	0	30	JEAC	
CCN(CC)c1ccc2cc(OS(=O)(=O)[C@@H]3Oc4ccccc4N3S(=O)(=O)O)c(=O)oc2c1	141872157	REJFOFYLTIWRKC-FQEVSTJZSA-N	496.519	2.333	0	30	JEAC	
C[C@@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21	212008606	YCBAQKQAINQRFW-ACJLOTCBSA-N	464.444	2.092	0	30	JEAC	
CCOC(=O)[C@](NC(C)=O)(Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F	8637277	XFVCJJCGLSKQTF-CVEARBPZSA-N	474.354	2.369	0	30	JEAC	
CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1	256007213	VOTXJTGQZBSOKH-XNBWIAOKSA-N	459.495	2.162	0	30	JEAC	
COC(=O)[C@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21	575628093	ZDYOCWILIJFUOR-OPECQLMHSA-N	485.533	2.494	0	30	JEAC	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=C[C@@H]1c1ccc(OC)cc1	12368571	LUXRMUGAMJSNSJ-PQDCBLBRSA-N	464.543	2.024	0	30	JEAC	
O=C(O)C=CC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	98023361	DBRIYOLXTOZAQE-UHFFFAOYSA-N	458.311	2.056	0	30	JEAC	
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F	8636592	ISGJAVZWIRNDQC-AWEZNQCLSA-N	452.439	2.174	0	30	JEAC	
COc1cc(C=NNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc(OC)c1OC	254566500	ITZVEUOOADOODH-SFHVURJKSA-N	483.930	2.043	0	30	JEAC	
CC(=O)OCC(=O)OCC/C(SC(=O)c1ccco1)=C(/C)N(C=O)Cc1cnc(C)nc1N	33753920	MYBUGVXNAHWTOL-QGOAFFKASA-N	476.511	2.220	0	30	JEAC	
O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCN(c2c(Cl)cncc2Cl)CC1	20223726	UCFBTOZKKSODCM-UHFFFAOYSA-N	458.371	2.131	0	30	JEAC	
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(NCCCCC(N)=O)cc2)CC3)cc1	214496311	OTKSZZJZOVQZCB-UHFFFAOYSA-N	476.537	2.250	0	30	JEAC	in-vitro
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O	33821292	ZVPAUNJUMAQCNK-IAGOWNOFSA-N	483.562	2.321	0	30	JEAC	in-vitro
Cc1ccc([C@H](CN2CCOCC2)c2nc(-c3ccccc3)nn(CN3CCOCC3)c2=O)cc1	20432213	RTLURBLRPVBJGZ-DEOSSOPVSA-N	475.593	2.368	0	30	JEAC	
OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@H]1O	888086750	BTCRKOKVYTVOLU-ZROJVYTPSA-N	464.942	2.004	0	30	JEAC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC[C@@H](O)COc1cccc2ccccc12	28631543	PMLCWCLNAKFIMB-BZVKRPRLSA-N	486.638	2.011	0	30	JEAC	
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)N2CCOCC2)c1	1039485	JETZBYFXDFRDQT-UHFFFAOYSA-N	454.526	2.021	0	30	JEAC	
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c1	106384367	VPFSMXYLMDENIV-RCSJIRITSA-N	496.512	2.046	0	30	JEAC	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=C[C@H]1c1ccc(OC)cc1	8648201	LUXRMUGAMJSNSJ-KYYPIKSYSA-N	464.543	2.024	0	30	JEAC	
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)OCc4ccccc4)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c1	106384370	VPFSMXYLMDENIV-UPUILIRJSA-N	496.512	2.046	0	30	JEAC	
COc1cc(N(C(=O)[C@H](C)NC(=O)[C@H](C)N)[C@@H](Cc2ccccc2)C(N)=O)cc2ccccc12	642813657	JLEDNCMZGUEWMB-HOIFWPIMSA-N	462.550	2.130	0	30	JEAC	
O=C(O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	35636577	SRKRKWYAHKIBEW-LLGFUMIMSA-N	470.636	2.150	0	30	JEAC	in-vitro
COC(=O)[C@@]1(OC)C[C@@H](O)[C@H](O)[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O1	44963845	ZPKHHOXWTUSRFI-WERVVEIQSA-N	468.395	2.296	0	30	JEAC	in-vitro
CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O	150089840	CMVHFGNTABZQJU-FCGDIQPGSA-N	484.649	2.249	0	30	JEAC	
C[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N	1857541025	URUPFUYPXLMTMT-KPZWWZAWSA-N	484.992	2.279	0	30	JEAC	
COC(=O)[C@@]1(OC)C[C@@H](O)[C@H](O)[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O1	44963843	ZPKHHOXWTUSRFI-XODKDNOYSA-N	468.395	2.296	0	30	JEAC	
Cc1cc(C(=O)COCCO)c(Nc2ccc(I)cc2F)n(C)c1=O	575319698	INFCUHQEIKUAQW-UHFFFAOYSA-N	460.243	2.373	0	30	JEAC	
CCOC(=O)C(Cc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)(NC(C)=O)C(=O)OCC	4429899	UZOJDOGHPUSRET-UHFFFAOYSA-N	476.551	2.339	0	30	JEAC	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@@H]1C(=O)OC(C)(C)C	44021049	YCHKNKZKPFFKEV-YTQUADARSA-N	461.559	2.133	0	30	JEAC	
COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@](C)([C@@H]3OC(C)=O)[C@@H]2O)c1C	256075665	UKPVUEBWITXZRF-CPFQWBDQSA-N	476.522	2.071	0	30	JEAC	
Nc1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1	5022770	HBSWNLITKAXWOI-URBBEOKESA-N	485.540	2.453	0	30	JEAC	
C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21	212008460	YCBAQKQAINQRFW-SCLBCKFNSA-N	464.444	2.092	0	30	JEAC	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1O[C@@H](C)C(=O)O	42784474	JPPMVSNCFXDOJX-ZGPPQQNESA-N	471.506	2.405	0	30	JEAC	
O=C(O)CCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265339995	UAQBLSTVIDRIKQ-IUINOXSKSA-N	461.552	2.159	0	30	JEAC	
COc1ccc(COC(=O)C2=C(O)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1	143894492	UVZCXKHZXBJKSJ-DENIHFKCSA-N	454.504	2.151	0	30	JEAC	
Cc1ccc(C(=O)OC[C@H]2O[C@H](n3cnc(N)nc3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1	22055682	XFWRGHFUGJXDEX-AQNXPRMDSA-N	464.478	2.207	0	30	JEAC	in-vitro
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCC(=O)O	4422127	KBBGPRDVHUWBLB-UBTSVQAUSA-N	457.479	2.017	0	30	JEAC	in-vitro
COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1	28375754	ZJKUSSXXGFPAIZ-CQSZACIVSA-N	451.932	2.457	0	30	JEAC	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1O[C@@H](C)C(=O)O	146055967	JPPMVSNCFXDOJX-HOEDUBLJSA-N	471.506	2.405	0	30	JEAC	
CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1	256007211	VOTXJTGQZBSOKH-MHMIHQHRSA-N	459.495	2.162	0	30	JEAC	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(n3c(O)nc4ccccc43)CC2)cc1	408513007	VBEKKVPDDIHDTH-UHFFFAOYSA-N	464.569	2.018	0	30	JEAC	
Cc1ccc(C(=O)OC[C@H]2O[C@H](n3cnc(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	44019722	XFWRGHFUGJXDEX-ZCNNSNEGSA-N	464.478	2.207	0	30	JEAC	
COc1ccc(OC[C@@H](O)CNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1	12340473	GXEYOKWJLZTFMD-HNNXBMFYSA-N	454.449	2.277	0	30	JEAC	
COC(=O)[C@@H](C)O[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	38600420	ZDYOCWILIJFUOR-XKGHVLCLSA-N	485.533	2.494	0	30	JEAC	in-vitro
COC(COCCNC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C)OC	1774020922	DQCSAWOUAXDTPT-UHFFFAOYSA-N	491.541	2.271	0	30	JEAC	
C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N	1772572843	QZHZIDHAIVAHMD-SMDDNHRTSA-N	470.521	2.260	0	30	JEAC	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12368285	VBWBRAIDMPRMHW-GNADVCDUSA-N	474.462	2.302	0	30	JEAC	biogenic,in-vitro
CCOC(=O)[C@H]1[C@H](c2cccs2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	248320886	SXFBEYKGGVXSAD-SPSJUYOASA-N	479.395	2.295	0	30	JEAC	
Cc1ccccc1S(=O)(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	33606145	RNYIFEPXNWWHGG-UHFFFAOYSA-N	473.506	2.148	0	30	JEAC	
C[C@@H]1C[C@H]2[C@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)CCC(=O)C=C12	96030877	VHQHMYZONZIQMP-UMYXRSNHSA-N	476.566	2.443	0	30	JEAC	
C[C@@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21	212008539	YCBAQKQAINQRFW-FZKQIMNGSA-N	464.444	2.092	0	30	JEAC	
CC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@@H]1C[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	238791354	CYXBPWCJFCNTJQ-MBLBZBMASA-N	464.511	2.106	0	30	JEAC	
CC(C)C[C@H](C(=O)Nc1ccn(C[C@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O	214832829	HMUMWSORCUWQJO-MAUKXSAKSA-N	462.934	2.048	0	30	JEAC	
O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NN1CC(=O)N(c2ccccc2)CC1=O	1036547	PBZHZJAXFAPWMI-UHFFFAOYSA-N	457.899	2.389	0	30	JEAC	
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O	111424719	IMQZAMUWKUCBBR-HLAUDOPJSA-N	488.887	2.414	0	30	JEAC	
O=C1CCCC(=O)C1C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	254566411	LNTYJINMDHUCGQ-UHFFFAOYSA-N	460.840	2.343	0	30	JEAC	
COC(=O)c1cnc(N2CCCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nc1C(F)(F)F	8618252	ARFFRIZRAGBVNB-MRXNPFEDSA-N	466.416	2.161	0	30	JEAC	
COC(=O)c1cnc(N2CCCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nc1C(F)(F)F	1032135	ARFFRIZRAGBVNB-INIZCTEOSA-N	466.416	2.161	0	30	JEAC	
CC(=O)N[C@H]1[C@H](OCc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	83429501	ATDNOJRGVAVGOC-FXEFVXDJSA-N	487.505	2.013	0	30	JEAC	
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O	111424714	IMQZAMUWKUCBBR-IWHJNQCMSA-N	488.887	2.414	0	30	JEAC	
Cn1c(NCc2ccccn2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C	1035587	MITGWWXEYUPBSI-UHFFFAOYSA-N	455.316	2.252	0	30	JEAC	
Cc1nc(C)nc(N(CCS(=O)(=O)c2ccccc2)CCS(=O)(=O)c2ccccc2)n1	3126561	KGTFBOBTRMXMPQ-UHFFFAOYSA-N	460.581	2.243	0	30	JEAC	
COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H]([C@H](C)O)O[C@@](C)([C@@H]2O)[C@H]3OC(C)=O)c1C	256075668	UKPVUEBWITXZRF-RXRMAJTASA-N	476.522	2.071	0	30	JEAC	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	44019725	XFWRGHFUGJXDEX-XUVXKRRUSA-N	464.478	2.207	0	30	JEAC	in-vitro
O=C(CSc1nnc(-c2ccccc2)o1)NN1CC(=O)N(c2cccc(Cl)c2)CC1=O	1036548	IKMXLEZUEKWCCC-UHFFFAOYSA-N	457.899	2.389	0	30	JEAC	
C[C@@H]1C[C@H]2[C@H]3CC[C@](OC(=O)CCC(=O)O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	96030880	VDJNUHGXSJAWMH-PLRARCCDSA-N	474.550	2.219	0	30	JEAC	in-vitro
COc1ccc([C@H](CN2CCOCC2)c2nc(-c3ccccc3)nn(CN3CCOCC3)c2=O)cc1	20432217	GJVAPRLYMFEGBP-DEOSSOPVSA-N	491.592	2.068	0	30	JEAC	
CN1c2c(C(=O)NCCCN3CCOCC3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O	33884810	ZUVHVQBNKAUUEW-UHFFFAOYSA-N	499.568	2.269	0	30	JEAC	
Cc1cc(-c2ccc(/N=N/C3C(=O)NC(=O)NC3=O)cc2)c2ncsc2c1S(=O)(=O)O	238790461	YADSQYQXGAHZAA-GHVJWSGMSA-N	459.465	2.337	0	30	JEAC	
CCCc1nn(C)c2c(S)nc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12	34312345	VMDTWBKYCKLNLA-UHFFFAOYSA-N	476.628	2.264	0	30	JEAC	in-vitro
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)OCc4ccccc4)[C@@H](O)[C@@H](O)[C@H]3O)ccc2c1	575124611	VPFSMXYLMDENIV-QMOMIQIXSA-N	496.512	2.046	0	30	JEAC	
CC(=O)Nc1ccc(/N=N/[C@@H]2C(=O)N(c3cccc(S(=O)(=O)O)c3)N=C2C)c(S(=O)(=O)O)c1	111898440	GHGDJQWMFYQJOE-UAFUQJIBSA-N	495.495	2.013	0	30	JEAC	
Cn1cnc2c1c(=O)n(CCCCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)c(=O)n2C	33891774	VNIBVDLQKHBBMA-UHFFFAOYSA-N	465.385	2.343	0	30	JEAC	
Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H]3OC(C)(C)O[C@H]3[C@@H]2NS(=O)(=O)c2ccc(C)cc2)cc1	34560981	VHKFOKNANFRHED-DXBBTUNJSA-N	492.619	2.387	0	30	JEAC