smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc([C@@H]2Oc3c(O)ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@@H]2CO)ccc1O	14613243	ODFCTVKAFKIYJI-ULNAFTNLSA-N	466.442	3.434	0	30	JGAC	endogenous,in-man
COC(=O)c1ccc(-n2c(CSCCC(=O)O)nc3ccc(Br)cc3c2=O)cc1O	33894805	MWKULZQHDOFDKW-UHFFFAOYSA-N	493.335	3.348	0	30	JGAC	
O=S(=O)(NCc1cc(F)cc2c1OCOC2)c1cc(S(=O)(=O)c2ccccc2)cs1	1030983	XEIJGTXVWSRYPO-UHFFFAOYSA-N	469.537	3.065	0	30	JGAC	
CC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265339982	IHVKKISCKHOSSB-VZSQWMKGSA-N	460.568	3.108	0	30	JGAC	
OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O	44171228	LSHLWIIYISYWAF-LXSUACKSSA-N	450.531	3.452	0	30	JGAC	in-vitro
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3)CC2)cc1	1033782	KRQUEVJOMGVYDY-UHFFFAOYSA-N	483.615	3.392	0	30	JGAC	
CN1CCN(C(=O)O[C@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1	608087	RMXOUBDDDQUBKD-IBGZPJMESA-N	477.999	3.032	0	30	JGAC	investigational
O=C1c2ccccc2C(=O)N1CC(=O)N(CC(=O)N1CCCc2ccccc21)c1ccccc1	21297916	MTBFNHHOKDZWGK-UHFFFAOYSA-N	453.498	3.295	0	30	JGAC	
CCc1cccc2cc(C(=O)N(C)C[C@@]3(O)COc4cc(-c5ccccc5)nn4C3)c(O)nc12	1616057393	ITUCZJWFPPIHJY-SANMLTNESA-N	458.518	3.262	0	30	JGAC	
COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)c2sc3ccccc3c2Cl)c1	1034178	BHDLAUFXYBIUEY-INIZCTEOSA-N	485.949	3.311	0	30	JGAC	
Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(c3nc(-c4ccccc4)ns3)CC2)cc1	1023473	WLVKRULFWLTFNQ-UHFFFAOYSA-N	457.581	3.124	0	30	JGAC	
Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1	1772768832	MGESDQAAIJOGJA-UHFFFAOYSA-N	462.008	3.078	0	30	JGAC	
CC(=O)N[C@@H]1CC2(CCN(C(=O)OCc3ccccc3)CC2)O[C@]2(C1)C(=O)Nc1ccccc12	1615671986	RCZQQOYSTDURKY-IBVKSMDESA-N	463.534	3.321	0	30	JGAC	
CCOOC(=O)[C@H]1c2ccccc2NC(=S)N1C[C@@H](Br)CBr	223658188	MGBVISDYERZCGI-JOYOIKCWSA-N	452.168	3.393	0	30	JGAC	
O=C(O)c1sccc1S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	4481056	KLEYHCJUNMGZKE-UHFFFAOYSA-N	455.867	3.024	0	30	JGAC	
COC(=O)c1cc(S(=O)(=O)NCC2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)oc1C	19329900	FIBNZODKJDLLEO-UHFFFAOYSA-N	497.617	3.245	0	30	JGAC	
CC1=N[C@H](C)C2=N[C@@H](c3cc4c(cc3I)OCO4)N(CCCNC(C)C)C2=N1	1081287941	UIKPXLABRXTCQE-CWTRNNRKSA-N	495.365	3.382	0	30	JGAC	
Cc1ccc(S(=O)(=O)[C@@H]2N=CN([C@H](CO)Cc3ccccc3)[C@H]2c2c(C)nn(C)c2Cl)cc1	725712197	CCDOIANMTVRCNQ-APTRMMRNSA-N	487.025	3.479	0	30	JGAC	
O=C1c2cc(S(=O)(=O)NC3CCCC3)ccc2-c2ccc(S(=O)(=O)NC3CCCC3)cc21	1616057504	XSDGBANYDBGPKN-UHFFFAOYSA-N	474.604	3.340	0	30	JGAC	
CCCCC/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@H]1OC(=O)C=C[C@H]1O)OS(=O)(=O)O	257424826	GGSVZPLREMJSBU-INYWTUIPSA-N	470.584	3.209	0	30	JGAC	
COC(=O)[C@@H]([C@H]1CC[C@@H](OC)C=C1c1cccc(OC)c1OC)N1C(=O)c2ccccc2C1=O	2265352204	VQHSRQDGUIGLBN-ZMPRRUGASA-N	465.502	3.350	0	30	JGAC	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	6242412	ZBOPRDRKRXNLKC-YWFITGJYSA-N	454.935	3.070	0	30	JGAC	
CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4C(C)C)n3)cc2)CC1	219797162	BEWLUEOYYPKPQL-AVRDEDQJSA-N	466.586	3.295	0	30	JGAC	
OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	83301356	PVXYBJYRHZYLGR-SEFGFODJSA-N	450.531	3.452	0	30	JGAC	
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1sc2ccccc2c1Cl	8636604	LPJFAJHZLKICNC-ZDUSSCGKSA-N	491.978	3.372	0	30	JGAC	
COC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)oc1C	20223658	IPJIFKKYZQYMCI-UHFFFAOYSA-N	454.548	3.471	0	30	JGAC	
COC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O	146600716	IHFSYYKSFUFOTJ-UHFFFAOYSA-N	474.517	3.387	0	30	JGAC	in-vitro
COc1ccc(N2C(=O)[C@H]3[C@@H]4C(C)=C[C@](C)([C@@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	252428429	DMGYGXKLLCHCSK-CDPJOAOYSA-N	486.524	3.211	0	30	JGAC	
CCOC(=O)CN(C)S(=O)(=O)c1ccc(-c2cc(C(=O)OC)sc2C(F)(F)F)cc1	8636582	XVQXIPWCVWNUHW-UHFFFAOYSA-N	465.471	3.404	0	30	JGAC	
COc1ccc(O[C@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](O)[C@H]2OCc2ccccc2)cc1	2265362067	ZNONEMGWLHXQDN-KQZFZZGISA-N	466.530	3.323	0	30	JGAC	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	6243312	ZBOPRDRKRXNLKC-VOMPUTFMSA-N	454.935	3.070	0	30	JGAC	
COc1ccc(OC(=O)Cc2cc(OC)c(OC)cc2I)cc1OC	139668397	WJFQIYMLPQDFQK-UHFFFAOYSA-N	458.248	3.474	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@H](N2Cc3ccc(Br)cc3C2=O)C1=O	2265384558	SJXBDMTWTFKMIK-INIZCTEOSA-N	453.409	3.235	0	30	JGAC	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	31164367	GXCGYHWSYNQVHU-GYDJLPFWSA-N	484.545	3.120	0	30	JGAC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1O	111903590	QFNHNOYIFLJXOR-MJWGMMHASA-N	453.820	3.076	0	30	JGAC	
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1	12859525	HDWFUMKKMNGEDS-BZSNNMDCSA-N	492.410	3.128	0	30	JGAC	
NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O	146600107	NFXFGADYJNOBGL-UHFFFAOYSA-N	463.925	3.344	0	30	JGAC	in-vitro
C[C@H](CC[C@@H](O)[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	64624803	FAYYTQMQTAKHRM-ARIMCAHSSA-N	466.659	3.446	0	30	JGAC	in-vitro
O=C(COc1ccc(Cl)cc1)OCCN1CCOCCN1C(=O)COc1ccc(Cl)cc1	33866213	UFEIZIULRORCCZ-UHFFFAOYSA-N	483.348	3.070	0	30	JGAC	
CC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265339981	IHVKKISCKHOSSB-PXPVJAHISA-N	460.568	3.108	0	30	JGAC	
COC(=O)[C@H]([C@H]1CC[C@H](OC)C=C1c1cccc(OC)c1OC)N1C(=O)c2ccccc2C1=O	2265352203	VQHSRQDGUIGLBN-WCJKSRRJSA-N	465.502	3.350	0	30	JGAC	
O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(Cl)c1	1324207	IPIHCMIHJZNHDY-UHFFFAOYSA-N	453.307	3.369	0	30	JGAC	
O=C(C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1ccc(Cl)cc1	13463841	YOLFYSPFJOHEOY-NRFANRHFSA-N	479.758	3.199	0	30	JGAC	
CCOC(=O)c1cnc(NNS(=O)(=O)c2cc(C)c(Cl)cc2C)nc1C(F)(F)F	1027337	JXLAAUIBSZWNJK-UHFFFAOYSA-N	452.842	3.248	0	30	JGAC	
Cn1cnc(S(=O)(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c1	8622561	SMRBHKBLTVJVQT-UHFFFAOYSA-N	472.013	3.440	0	30	JGAC	
O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O[C@H]1OCc1ccccc1	106381635	XUBZHIFTRFYZLL-WCXVPNJZSA-N	487.508	3.068	0	30	JGAC	
C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O	263589509	MDFNVHMQCZHMCN-ZIKYBHJOSA-N	466.659	3.446	0	30	JGAC	
Cc1ccc(S(=O)(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)cc1	8648379	OXCQWZKAURRYEJ-UHFFFAOYSA-N	464.550	3.107	0	30	JGAC	
CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F	72318547	XONVFTCAGXZIPY-UHFFFAOYSA-N	470.482	3.290	0	30	JGAC	
O=C1N[C@H]2CC[C@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)CC[C@@H]3[C@H]2CO1	2265352234	XCTXCNXMRALFPF-SOOAFXCLSA-N	465.502	3.097	0	30	JGAC	
O=C(O)CCOCCOCCOCCNC(=O)c1ccc(NC(=O)O[C@@H]2CC/C=C/CCC2)cc1	2265352329	HVNTTWBYVMBBAV-RDUCDJESSA-N	492.569	3.378	0	30	JGAC	
O=C1N[C@@H]2CC[C@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)CC[C@@H]3[C@@H]2CO1	2265352235	XCTXCNXMRALFPF-ZVPUUAFRSA-N	465.502	3.097	0	30	JGAC	
COc1cc2c(cc1O)CC(=O)N(CCCN(C)C[C@@H]1Cc3cc(OC)c(OC)cc31)CC2	255964881	BMPIAMMIUINAOW-FQEVSTJZSA-N	454.567	3.007	0	30	JGAC	in-vitro
COc1cc(C(=O)N2CC[C@H](O)[C@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12	1531861522	BDYDINKSILYBOL-XXBNENTESA-N	473.577	3.148	0	30	JGAC	
COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	1045470	CIPFVDDJWAOCSR-UHFFFAOYSA-N	463.625	3.408	0	30	JGAC	
COc1cc(OC)c([C@H]2SCCN2S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1OC	38806786	HSAXNWTUKWZDLF-LJQANCHMSA-N	499.523	3.274	0	30	JGAC	
CC1=N[C@@H](C)C2=N[C@@H](c3cc4c(cc3I)OCO4)N(CCCNC(C)C)C2=N1	1081287942	UIKPXLABRXTCQE-HXPMCKFVSA-N	495.365	3.382	0	30	JGAC	
CCOC(=O)CN1CC=C[C@H](C(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C1	100125444	IRUNTGPILZSDBO-IBGZPJMESA-N	452.532	3.112	0	30	JGAC	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1	34097916	IYHVRAMISWFIRU-AHPZXYBSSA-N	462.583	3.427	0	30	JGAC	in-vitro
COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)Nc2cccc(Cl)c2Cl)c1	8636710	DILIIEJSEOKKQG-MRXNPFEDSA-N	479.320	3.141	0	30	JGAC	
C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118927308	CLOVEIUMHBMREZ-GMJIJETJSA-N	492.745	3.432	0	30	JGAC	
CCOOC(=O)[C@@H]1c2ccccc2NC(=S)N1C[C@H](Br)CBr	223658025	MGBVISDYERZCGI-SKDRFNHKSA-N	452.168	3.393	0	30	JGAC	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)CC2)cc1	1033781	JSUWDFOIJVRICX-UHFFFAOYSA-N	490.628	3.294	0	30	JGAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	238791407	ZHHDLEZGLXAHRN-NADOGSGZSA-N	450.528	3.388	0	30	JGAC	
O=C1N[C@@H]2CC[C@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)CC[C@@H]3[C@H]2CO1	2265352232	XCTXCNXMRALFPF-NVXARBAVSA-N	465.502	3.097	0	30	JGAC	
CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C	31456431	OPNPEZLXXKGRTA-AOJWNCTJSA-N	464.986	3.126	0	30	JGAC	
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(Br)C(=O)CO	34064601	AHRBEUCKLPVLDF-JPEOZNMXSA-N	453.348	3.315	0	30	JGAC	
OC[C@H]1O[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	95921589	PVXYBJYRHZYLGR-IURCNINISA-N	450.531	3.452	0	30	JGAC	
COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1	2048464837	FWZAWAUZXYCBKZ-LLVKDONJSA-N	479.434	3.432	0	30	JGAC	
CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccccn2)n1	12368131	BNHJBFDNSALELT-UHFFFAOYSA-N	470.458	3.185	0	30	JGAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C[C@H](CC(=O)O)c1cc(OC)c(OC)c(OC)c1	8618170	JWRJNICDJSCKRS-CQSZACIVSA-N	491.493	3.103	0	30	JGAC	
COc1ccc(Br)c(-c2nc(-c3ccc(OS(=O)(=O)N(C)C)cc3)no2)c1	12369501	JBYWNZDEUQIGKD-UHFFFAOYSA-N	454.302	3.360	0	30	JGAC	
O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	20223717	BGUKKTDQHZMEAH-UHFFFAOYSA-N	478.618	3.014	0	30	JGAC	
CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	3983946	PNPGEHPADZCWTQ-ACRUOGEOSA-N	491.629	3.413	0	30	JGAC	
Cc1ccc(S(=O)(=O)N[C@@H](CO)Cc2ccccc2S(=O)(=O)c2ccc(C)cc2)cc1	205483766	UIAYJSVNMMMCSW-HXUWFJFHSA-N	459.589	3.018	0	30	JGAC	
Cn1c(Cn2cc(C(F)(F)F)ccc2=O)nnc1SCC(=O)Nc1ccc(Cl)cc1	3129625	XPFMGUHRDRGALA-UHFFFAOYSA-N	457.865	3.428	0	30	JGAC	
O=C(OCc1ccccc1)c1cnc(NNS(=O)(=O)c2ccc(F)cc2)nc1C(F)(F)F	3149408	VVZMXTQIJQGYLP-UHFFFAOYSA-N	470.404	3.297	0	30	JGAC	
Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)[nH]c1=O	113767108	SINOYLIIFJJPCM-IZZNHLLZSA-N	483.568	3.029	0	30	JGAC	
O=C(NCc1ccc(C(=O)O)cc1)NC[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1	26522447	KQMGETSFTKVPDP-QGZVFWFLSA-N	452.338	3.392	0	30	JGAC	
CCCCC/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@H]1O)OS(=O)(=O)O	257424828	GGSVZPLREMJSBU-ZMRXFILWSA-N	470.584	3.209	0	30	JGAC	
CC(=O)N[C@@H]1CC2(CCN(C(=O)OCc3ccccc3)CC2)O[C@@]2(C1)C(=O)Nc1ccccc12	1615671983	RCZQQOYSTDURKY-FQRUVTKNSA-N	463.534	3.321	0	30	JGAC	
Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1C[C@@H]1COc2ccccc2O1	3424406	USQUVLCUGOQAQA-GOSISDBHSA-N	487.512	3.150	0	30	JGAC	
COc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O	1774020961	SDMYQUZEJFVJHU-IRLDBZIGSA-N	497.523	3.281	0	30	JGAC	
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1N	95080636	JVCXCFYGHOKTCH-UHFFFAOYSA-N	463.485	3.388	0	30	JGAC	
O=S(=O)(N=S1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	8648419	QPEZQTIAOLZPEN-UHFFFAOYSA-N	467.421	3.189	0	30	JGAC	
C[C@H]1CN(C2=NCCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](C)O1	20413132	QFLQZHVWRACXGC-QWRGUYRKSA-N	459.412	3.194	0	30	JGAC	
COc1ccc(N2C(=O)[C@@H]3C4C(C)=CC(C)([C@@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	13468702	DMGYGXKLLCHCSK-DPIZNYEBSA-N	486.524	3.211	0	30	JGAC	biogenic
O=C(c1cccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)c1)N1CCC(O)CC1	19834738	MXQNUEGNMIHJLT-UHFFFAOYSA-N	463.607	3.124	0	30	JGAC	
Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(C(F)(F)F)c4)CC3=O)sc2n1	1036216	YKNXRFCTUMZBGW-UHFFFAOYSA-N	477.468	3.034	0	30	JGAC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O	111851512	WAVLNUUFXMKMFK-ZBBYCGENSA-N	486.915	3.017	0	30	JGAC	
OC(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1	25783092	XLUMWNJFCFABKI-UHFFFAOYSA-N	454.578	3.332	0	30	JGAC	
O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1	575124532	XUBZHIFTRFYZLL-DROJUSRBSA-N	487.508	3.068	0	30	JGAC	
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1	1487800	HLVQBOYEHQRWHG-UHFFFAOYSA-N	462.575	3.249	0	30	JGAC	in-vivo
CCN1CCC[C@@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC	2021779	JCBGKPTVKBFSNZ-SNVBAGLBSA-N	450.171	3.443	0	30	JGAC	in-vitro
O=C(CCN1CCOCC1)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1	20459076	YUOLAXILJZOBCU-UHFFFAOYSA-N	458.367	3.455	0	30	JGAC	
CN(C)C(=O)Oc1nnc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1ccccc1	1034094	IVZMICUOQZXBQD-UHFFFAOYSA-N	450.517	3.033	0	30	JGAC	
C=C1N=C(CN(CC2CC2)C(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)NC2=C1COCC2	2265362285	XHFXHFIKYNJDQG-UHFFFAOYSA-N	492.620	3.018	0	30	JGAC	
CCOC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	123479506	IUMZSPQFQUFAHS-RNSXJOKOSA-N	493.685	3.043	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@@H](N2Cc3c(Br)cccc3C2=O)C1=O	2265384584	WLQBHNITAVMUKR-MRXNPFEDSA-N	453.409	3.235	0	30	JGAC	
COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1	12340560	MHUAUEREVGLNAH-KRWDZBQOSA-N	450.417	3.075	0	30	JGAC	
COc1cc(C(=O)N2CC[C@@H](O)[C@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12	1531861520	BDYDINKSILYBOL-AUSIDOKSSA-N	473.577	3.148	0	30	JGAC	
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)C)C(C)C	1081025838	YNMBCSGWFROLIH-HUMDQVGNSA-N	485.710	3.333	0	30	JGAC	
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1sc2ccccc2c1Cl	8636603	LPJFAJHZLKICNC-CYBMUJFWSA-N	491.978	3.372	0	30	JGAC	
O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(C(F)(F)F)c1	8618221	PFQAASBOXSXSPJ-UHFFFAOYSA-N	462.515	3.085	0	30	JGAC	
Cc1ccc(C(=O)N2CCN(CC(=O)Nc3cc(-c4ccccc4)sc3C(N)=O)CC2)cc1	13465042	KCEIUECOYSVCTL-UHFFFAOYSA-N	462.575	3.219	0	30	JGAC	
CC(C)NC[C@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(Cl)cc1	113283084	GRZXWCHAXNAUHY-UXPWSPDFSA-N	458.006	3.101	0	30	JGAC	in-vitro
CCCCC/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OS(=O)(=O)O	257424825	GGSVZPLREMJSBU-HRIWQOSVSA-N	470.584	3.209	0	30	JGAC	
CC(C)NC[C@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1	113283092	GRZXWCHAXNAUHY-LSTHTHJFSA-N	458.006	3.101	0	30	JGAC	in-vitro
O=C(O)C1CCN(S(=O)(=O)c2ccc(NN=C3CCCc4ccccc43)c([N+](=O)[O-])c2)CC1	8873631	ZIOCZBVUAXNRFE-UHFFFAOYSA-N	472.523	3.233	0	30	JGAC	
COc1ccc([C@H](O)[C@H]2c3cc4c(cc3CCN2C(=O)C(C)(C)C)OCO4)c(CO)c1OC	140437568	BAALLWWRVUXNNJ-YADHBBJMSA-N	457.523	3.130	0	30	JGAC	
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(C)=O)[C@@]13[C@@H](OC)CC[C@@]4(COC)CN(CC)[C@H]1[C@@H]2C[C@H]43	2265340054	MBNBAHNWJUHSQR-XIIMUGLQSA-N	491.669	3.146	0	30	JGAC	
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NS(=O)(=O)c1ccc(C)cc1	8626493	XPNGZVDFSVDEOX-UHFFFAOYSA-N	467.540	3.023	0	30	JGAC	
O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3cccc(Cl)c32)[C@H]2COCCN12	225393151	BGILDGMFIVAGHL-PZJWPPBQSA-N	481.961	3.353	0	30	JGAC	
CCc1cccc2cc(C(=O)N(C)C[C@]3(O)COc4cc(-c5ccccc5)nn4C3)c(O)nc12	1616057392	ITUCZJWFPPIHJY-AREMUKBSSA-N	458.518	3.262	0	30	JGAC	
C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118924797	MDFNVHMQCZHMCN-PHHKFOHVSA-N	466.659	3.446	0	30	JGAC	
COc1cc([C@@H]2Oc3c(O)ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@H]2CO)ccc1O	59777186	ODFCTVKAFKIYJI-PBPZHQAMSA-N	466.442	3.434	0	30	JGAC	endogenous,in-man
O=C(O)CCOCCOCCOCCNC(=O)c1ccc(NC(=O)O[C@H]2CC/C=C/CCC2)cc1	2265352328	HVNTTWBYVMBBAV-BIWRPXHWSA-N	492.569	3.378	0	30	JGAC	
CC(C)C[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	97978211	CJNLSQRTIXIHGW-YCDHGWAESA-N	466.659	3.144	0	30	JGAC	
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2N2CCC(C(=O)O)CC2)c1	1034774	AHKQLDXBCMYSNT-UHFFFAOYSA-N	468.579	3.112	0	30	JGAC	
Cc1ccc(S(=O)(=O)[C@@H]2N=CN([C@H](CO)Cc3ccccc3)[C@@H]2c2c(C)nn(C)c2Cl)cc1	725712199	CCDOIANMTVRCNQ-KWOQKUFVSA-N	487.025	3.479	0	30	JGAC	
O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3SCc3cccc(Cl)c32)[C@H]2COCCN12	1775937636	BGILDGMFIVAGHL-FPOVZHCZSA-N	481.961	3.353	0	30	JGAC	
O=C1CC[C@@H](C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N1	1774020872	LGDHZYFZGKAORP-PKOBYXMFSA-N	480.874	3.141	0	30	JGAC	
CO[C@@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O	100056904	RMMLNCLROSYIGM-IOYNDRFLSA-N	489.524	3.143	0	30	JGAC	
COC(=O)C[C@@]1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1ccc(F)cc1F	1048766	YDIWUWFRYRNVSU-IBGZPJMESA-N	470.222	3.199	0	30	JGAC	
Cc1nn([C@@H](C)C(=O)N/N=C/c2cc(Br)cc(Br)c2O)c(C)c1[N+](=O)[O-]	38166837	JYWTZCHTTSXTBS-YSITYURMSA-N	489.124	3.350	0	30	JGAC	
O=C(CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21)N1CCN(c2ccc(F)cc2)CC1	1775973209	BXYPUUQDPRWOHB-WAGRKQADSA-N	452.618	3.369	0	30	JGAC	
COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2sc3ccccc3c2Cl)c1	1034179	BHDLAUFXYBIUEY-MRXNPFEDSA-N	485.949	3.311	0	30	JGAC	
Cc1c(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C	8626548	IKGRYRFBLNINMU-UHFFFAOYSA-N	489.600	3.180	0	30	JGAC	
O=C1OC2(c3ccc(OP(=O)(O)O)cc3Oc3cc(OP(=O)(O)O)ccc32)c2ccccc21	14953438	IMZBXSAKACGTPH-UHFFFAOYSA-N	492.269	3.198	0	30	JGAC	
Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1	1857524227	MAYXLCLBDVEYAL-SFHVURJKSA-N	475.571	3.148	0	30	JGAC	
C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1C(=O)c1cc(N)ccc1-n1nccn1	575281335	YOTDJIFSUFHDKC-CQSZACIVSA-N	451.918	3.385	0	30	JGAC	
FC(F)(F)c1ccc(N2CCN(c3ccc(NC(=S)NC[C@H]4CCCO4)cn3)CC2)nc1	20224043	JOUUAZJTWXUXGP-QGZVFWFLSA-N	466.533	3.287	0	30	JGAC	
CC1(C)O[C@@H]2OC(=O)C=C[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	605705632	ZYPFSBYGJYBBBK-BBWINWJPSA-N	468.502	3.261	0	30	JGAC	
CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1C	1046660	ROXQFHUNXBVZRT-UHFFFAOYSA-N	456.524	3.485	0	30	JGAC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CC[C@H]3c4ccccc4C(=O)N3C2)cc1	1048062	XOMCFOVVVRBCRX-QFIPXVFZSA-N	455.580	3.498	0	30	JGAC	
CCCNc1c(NC(=O)COc2cc(C)c(N)c(C)c2C)c(=O)n(C)c(=O)n1-c1cccc(C)c1C	39125168	PKTPAMNECIUOER-UHFFFAOYSA-N	493.608	3.500	0	30	JGAC	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C(C)=C[C@@]3(C)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]23)cc1	252428430	DMGYGXKLLCHCSK-MYDHXOCNSA-N	486.524	3.211	0	30	JGAC	
CCNc1c(NC(=O)COc2cc(C)c(N)c(C)c2C)c(=O)n(C)c(=O)n1-c1cccc(C)c1C	39125169	JSCTWIFGZLDVRO-UHFFFAOYSA-N	479.581	3.110	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@H](N2Cc3cc(Br)ccc3C2=O)C1=O	2265384551	RLFKTXUPUFMJKJ-INIZCTEOSA-N	453.409	3.235	0	30	JGAC	
COC(=O)[C@@H]([C@H]1CC[C@H](OC)C=C1c1cccc(OC)c1OC)N1C(=O)c2ccccc2C1=O	2265352201	VQHSRQDGUIGLBN-PONJGIIJSA-N	465.502	3.350	0	30	JGAC	
CCOC(=O)[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1C(=O)NN=Cc1cccc([N+](=O)[O-])c1	13394727	HDWFUMKKMNGEDS-KSZLIROESA-N	492.410	3.128	0	30	JGAC	
CC(C)(C)OC(=O)CC1O[C@@H](C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)O1	498050486	DSLWULUAASFFBM-FGZHOGPDSA-N	456.491	3.315	0	30	JGAC	
COC1(C(=O)N2Cc3nc(Cl)[nH]c(=N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCOCC1	1911923693	HOBOGRTXXDLZIB-GFCCVEGCSA-N	499.921	3.364	0	30	JGAC	
C[C@H]1CN(C2=NCCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](C)O1	20413128	QFLQZHVWRACXGC-PHIMTYICSA-N	459.412	3.194	0	30	JGAC	
O=S(=O)(CS(=O)(=O)Oc1cccc(Br)c1)Oc1cccc(Br)c1	2148080	PGPGFBFEAQJYHG-UHFFFAOYSA-N	486.159	3.287	0	30	JGAC	
COc1cc(OC(C)=O)c(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC(C)=O	32291887	HJFLUXICAZRNRW-UHFFFAOYSA-N	488.445	3.354	0	30	JGAC	biogenic,in-vitro
O=C1CC[C@@H](C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N1	1774020871	LGDHZYFZGKAORP-HKUYNNGSSA-N	480.874	3.141	0	30	JGAC	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O	9952818	JTNISJKQVMFTGB-MUUNZHRXSA-N	497.555	3.114	0	30	JGAC	
COC(=O)/C=C/C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	38192493	REFZGTXXBBUTMJ-YDQNNXAVSA-N	470.484	3.425	0	30	JGAC	in-man
C[C@@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	64624801	FAYYTQMQTAKHRM-WXFYZJABSA-N	466.659	3.446	0	30	JGAC	in-vitro
O=C(CSc1nnc(SCC(=O)NC2Cc3ccccc3C2)s1)NC1Cc2ccccc2C1	12367396	VJSZTINJCVSMCW-UHFFFAOYSA-N	496.683	3.290	0	30	JGAC	
NCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	653785914	LVMDEUIZJJQZHW-GOSISDBHSA-N	457.538	3.380	0	30	JGAC	
O=C1N[C@H]2CC[C@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)CC[C@@H]3[C@@H]2CO1	2265352233	XCTXCNXMRALFPF-PDZMMLQGSA-N	465.502	3.097	0	30	JGAC	
Cc1ccc(S(=O)(=O)[C@H]2N=CN([C@H](CO)Cc3ccccc3)[C@H]2c2c(C)nn(C)c2Cl)cc1	725712200	CCDOIANMTVRCNQ-NGYIFUPDSA-N	487.025	3.479	0	30	JGAC	
Cc1nnc(-c2ccc(CNC(=O)CCC3=[N+]4C(=Cc5c(C)cc(C)n5[B-]4(F)F)C=C3)cc2)nn1	953087220	ZDYCNCTWMHFBDF-UHFFFAOYSA-N	475.312	3.357	0	30	JGAC	in-vitro
CCOOC(=O)[C@H]1c2ccccc2NC(=S)N1C[C@H](Br)CBr	223658078	MGBVISDYERZCGI-BXKDBHETSA-N	452.168	3.393	0	30	JGAC	
CN(C)C=Nc1nc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C#N)cc1C#N	254743128	OCKAGKUYFITDBN-UHFFFAOYSA-N	462.867	3.440	0	30	JGAC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O	111851515	WAVLNUUFXMKMFK-QBNCKDSPSA-N	486.915	3.017	0	30	JGAC	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1	1033615	QRNSZRMHPJKIST-UHFFFAOYSA-N	451.492	3.131	0	30	JGAC	
OCCn1cnc2c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ncnc21	31597471	SIPDZPQZVJGUBP-UHFFFAOYSA-N	450.493	3.008	0	30	JGAC	
O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@H]1OCc1ccccc1	106381641	XUBZHIFTRFYZLL-DCFPRWDOSA-N	487.508	3.068	0	30	JGAC	
CO[C@H]1/C=C\CC/C=C\C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	95600157	OGYMUMAKGYYNHV-NVSRAWQTSA-N	489.609	3.191	0	30	JGAC	
CC(=O)N[C@H]1CC2(CCN(C(=O)OCc3ccccc3)CC2)O[C@@]2(C1)C(=O)Nc1ccccc12	1615671990	RCZQQOYSTDURKY-RXFWQSSRSA-N	463.534	3.321	0	30	JGAC	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@H]1/N=N/c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O	100115135	LKEVQWMUALHPNS-HLAUDOPJSA-N	453.820	3.076	0	30	JGAC	
CC(C)(C)OC(=O)N1C[C@H](N2CCN(Cc3ccccc3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1	504226173	LZBQUDFQMJPEOH-RTWAWAEBSA-N	478.584	3.050	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@H](N2Cc3cccc(Br)c3C2=O)C1=O	2265385484	ABRRZGLJLNFLPO-HNNXBMFYSA-N	453.409	3.235	0	30	JGAC	
COc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c(OC(C)=O)c1OC(C)=O	2013245	SEYUHKMAZTWYIC-UHFFFAOYSA-N	484.413	3.170	0	30	JGAC	
C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1	95581157	RFKXAYJUFUZBMA-MRXNPFEDSA-N	489.389	3.135	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@@H](N2Cc3ccc(Br)cc3C2=O)C1=O	2265384559	SJXBDMTWTFKMIK-MRXNPFEDSA-N	453.409	3.235	0	30	JGAC	
O=C(NCc1ccccn1)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)(F)F)cn1	1038723	OWBYVAWGGLBQOG-UHFFFAOYSA-N	482.509	3.386	0	30	JGAC	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1	12368218	GRUJHUWTOGUKBN-OAQYLSRUSA-N	497.598	3.222	0	30	JGAC	
Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1C[C@H]1COc2ccccc2O1	3424402	USQUVLCUGOQAQA-SFHVURJKSA-N	487.512	3.150	0	30	JGAC	
CCc1cn([C@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)[nH]c1=O	96329081	UWDDSNIBAOYUNV-YTFSRNRJSA-N	492.528	3.086	0	30	JGAC	
CC(C)(C)OC(=O)N1C[C@H](N2CCN(Cc3ccccc3)CC2)C[C@@H]1C(=O)N1CCC(F)(F)C1	504226172	LZBQUDFQMJPEOH-NHCUHLMSSA-N	478.584	3.050	0	30	JGAC	
O=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1	1386671	OTBNGGWWXMCTCR-UHFFFAOYSA-N	490.507	3.271	0	30	JGAC	
CC(C)=CCC1(CC=C(C)C)C(=O)N(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1=O	39125307	KDYVJXIXXJKFAB-UHFFFAOYSA-N	489.576	3.320	0	30	JGAC	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@@H]1/N=N/c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O	100115130	LKEVQWMUALHPNS-IWHJNQCMSA-N	453.820	3.076	0	30	JGAC	
C[C@H](C(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	64624806	FAYYTQMQTAKHRM-KHDBQBCYSA-N	466.659	3.446	0	30	JGAC	in-vitro
O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1	575124535	XUBZHIFTRFYZLL-VYOOSHGNSA-N	487.508	3.068	0	30	JGAC	
CC1=N[C@H](C)C2=N[C@H](c3cc4c(cc3I)OCO4)N(CCCNC(C)C)C2=N1	1081287928	UIKPXLABRXTCQE-BLVKFPJESA-N	495.365	3.382	0	30	JGAC	
Cn1nccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1	1027575	ZTMHLTOGLOEGAU-UHFFFAOYSA-N	460.459	3.041	0	30	JGAC	
CC(=O)N1CCN(Cc2ccc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1	219797294	BEWLUEOYYPKPQL-XMSQKQJNSA-N	466.586	3.295	0	30	JGAC	
CCOC(=O)[C@@H]1[C@H](C(=O)NN=Cc2ccc(N(C)C)cc2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254351993	YCUPYGNYTAKIOU-AQNXPRMDSA-N	490.482	3.286	0	30	JGAC	
COC(=O)C[C@]1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1ccc(F)cc1F	1048765	YDIWUWFRYRNVSU-LJQANCHMSA-N	470.222	3.199	0	30	JGAC	
CN(CCOC(=O)COc1ccc(Cl)cc1)CCOC(=O)COc1ccc(Cl)cc1	33884323	HDUDZFLVSQPZMQ-UHFFFAOYSA-N	456.322	3.469	0	30	JGAC	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)C=CCCC=CC=C[C@@H]1C	299812283	OYOKHBHOTQDIPM-VAWDNHCCSA-N	457.567	3.342	0	30	JGAC	
CCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1)C(C)(C)SC(C)C	257857890	MNMZVSQUWOILCZ-MUGJNUQGSA-N	484.707	3.036	0	30	JGAC	
Cc1ccc(S(=O)(=O)[C@H]2N=CN([C@H](CO)Cc3ccccc3)[C@@H]2c2c(C)nn(C)c2Cl)cc1	725712198	CCDOIANMTVRCNQ-BPUDTRNYSA-N	487.025	3.479	0	30	JGAC	
CCOC(=O)[C@@H]1[C@@H]2CC[C@@](C(=O)OC(C)(C)C)(N1C(=O)OCc1ccccc1)C21CCNCC1	2265364184	SEUHQWHTSOSETQ-DYLHXGEVSA-N	472.582	3.431	0	30	JGAC	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1	8636606	DXVCHSGIWWLURF-UHFFFAOYSA-N	471.000	3.295	0	30	JGAC	
C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O	263589508	MDFNVHMQCZHMCN-LVIUSUFMSA-N	466.659	3.446	0	30	JGAC	
CCOC(=O)CN1CC=C[C@@H](C(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C1	96328950	IRUNTGPILZSDBO-LJQANCHMSA-N	452.532	3.112	0	30	JGAC	
C[C@@H](N[C@@H](c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1ccc(Br)cc1	209535946	XXZGNAZRWCBSBK-VVVCHXIZSA-N	454.217	3.331	0	30	JGAC	
CCOC(=O)c1nn(-c2ccccc2Cl)cc(Sc2nnc(C(F)(F)F)n2C)c1=O	1047898	SZJPOBOBLSZERN-UHFFFAOYSA-N	459.837	3.361	0	30	JGAC	
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2ccc(N(C)C)cc2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254351983	YCUPYGNYTAKIOU-AABGKKOBSA-N	490.482	3.286	0	30	JGAC	
C[C@H]([C@@H](O)CC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	263589507	MDFNVHMQCZHMCN-GCCRGWLWSA-N	466.659	3.446	0	30	JGAC	
CCOC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1	12858951	UCQFRILFXRBSMX-LJQANCHMSA-N	491.639	3.290	0	30	JGAC	
O=c1[nH]nc(SCCS(=O)(=O)c2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2	1030765	BDZUPJJQFOSZOV-UHFFFAOYSA-N	488.374	3.205	0	30	JGAC	
CC(C)(C)C(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	196002288	RQAQGOWWZZZDOG-UHFFFAOYSA-M	451.154	3.243	0	30	JGAC	
CN(n1cnc2ccsc2c1=O)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1024413	SZHHOZZZODDVBC-UHFFFAOYSA-N	457.377	3.452	0	30	JGAC	
Cc1nc(C)nc(NC(=O)NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1	1042988	QIZJDZHMDBKRDF-UHFFFAOYSA-N	467.326	3.333	0	30	JGAC	
COc1cc2c(cc1O)CCN(CCCN(C)C[C@@H]1Cc3cc(OC)c(OC)cc31)C(=O)C2	255996138	QBMUBWFMPCQUGQ-FQEVSTJZSA-N	454.567	3.007	0	30	JGAC	in-vitro
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@H](O)[C@@H](C(=O)O)[C@@H]3c2ccccc2)cc1	14687523	HLORMQRMDNZHJH-DSVANHEQSA-N	478.497	3.047	0	30	JGAC	
CCOC(=O)c1c(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)ccc(OC)c1OC	31308796	MKJDRNNCXMLCPO-UHFFFAOYSA-N	473.522	3.147	0	30	JGAC	
CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C	118652161	LLEPKFITUHEOIF-SXYSDOLCSA-N	463.663	3.394	0	30	JGAC	
COc1ccc(NC(=O)CSc2nnc(C[C@H]3Sc4ccccc4NC3=O)n2C)cc1	1039269	FLCJNLGVKXQHQK-QGZVFWFLSA-N	455.565	3.210	0	30	JGAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C[C@@H](CC(=O)O)c1cc(OC)c(OC)c(OC)c1	8618169	JWRJNICDJSCKRS-AWEZNQCLSA-N	491.493	3.103	0	30	JGAC	
Cc1cn([C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c(=O)[nH]c1=O	203538952	SINOYLIIFJJPCM-FTJBHMTQSA-N	483.568	3.029	0	30	JGAC	
O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1ccc(Cl)cc1	20412905	YOLFYSPFJOHEOY-OAQYLSRUSA-N	479.758	3.199	0	30	JGAC	
O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	103317656	HUHVPBKTTFVAQF-FYBXHKAZSA-N	462.454	3.012	0	30	JGAC	
Cc1cn([C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)[nH]c1=O	113767106	SINOYLIIFJJPCM-UIOOFZCWSA-N	483.568	3.029	0	30	JGAC	
CCOC(=O)[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1C(=O)NN=Cc1ccc(N(C)C)cc1	254352011	YCUPYGNYTAKIOU-ZCNNSNEGSA-N	490.482	3.286	0	30	JGAC	
CCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OS(=O)(=O)O	139949689	GGSVZPLREMJSBU-AMXMUAFGSA-N	470.584	3.209	0	30	JGAC	
CCCCC/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@H]1OC(=O)C=C[C@@H]1O)OS(=O)(=O)O	257424827	GGSVZPLREMJSBU-STPUZYLSSA-N	470.584	3.209	0	30	JGAC	
CCCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	33884704	HHPNSRKMOPOTKB-KJXAQDMKSA-N	453.631	3.418	0	30	JGAC	
C[Sn](C)(C)c1c(F)c(F)c(F)c(F)c1[Sn](C)(C)C	195775943	JBMFIEZTOOFISY-UHFFFAOYSA-N	475.690	3.333	0	30	JGAC	
Cc1nn([C@H](C)C(=O)N/N=C/c2cc(Br)cc(Br)c2O)c(C)c1[N+](=O)[O-]	38166838	JYWTZCHTTSXTBS-GIGVHJDUSA-N	489.124	3.350	0	30	JGAC	
COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)Nc2cccc(Cl)c2Cl)c1	8636711	DILIIEJSEOKKQG-INIZCTEOSA-N	479.320	3.141	0	30	JGAC	
CCCCOC(=O)CC[Sn](CCC(=O)OCCCC)(OC(C)=O)OC(C)=O	196027382	CLCPQXGGMNMKNX-UHFFFAOYSA-L	495.157	3.022	0	30	JGAC	
CN(C)c1cccc2c(S(=O)(=O)NCCCN3CCSCCOCCSCC3)cccc12	44583881	JPXYZNIPPPSTEV-UHFFFAOYSA-N	497.752	3.373	0	30	JGAC	
O=C([C@@H]1COc2ccccc2O1)N1CCN(CC(=O)N(c2ccccc2)C2CCCCC2)CC1	13465409	VJHVRCGJEOZBRN-VWLOTQADSA-N	463.578	3.337	0	30	JGAC	
O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccccc1C(F)(F)F	1324206	QWXQPFMNHZCLFK-UHFFFAOYSA-N	452.414	3.081	0	30	JGAC	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O	9952814	JTNISJKQVMFTGB-NDEPHWFRSA-N	497.555	3.114	0	30	JGAC	
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	40164308	BHTRKEVKTKCXOH-OYAGCFONSA-N	499.714	3.397	0	30	JGAC	endogenous,in-man
COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1	12340559	MHUAUEREVGLNAH-QGZVFWFLSA-N	450.417	3.075	0	30	JGAC	
COc1ccc(CC2OCCO2)c2c1O[C@@H]1[C@@H](O)CC=C[C@]21CCN(C)C(=O)OC(C)(C)C	2265352209	VTNKPWBNGVWZNB-JCNMPKRYSA-N	461.555	3.187	0	30	JGAC	
CNc1c(NC(=O)COc2cc(C)c(N)c(C)c2C)c(=O)n(C)c(=O)n1-c1cccc2ccccc12	39125171	JGZQCKIXYRYMOQ-UHFFFAOYSA-N	487.560	3.256	0	30	JGAC	
CC(=O)N1CCN(Cc2ccc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4C(C)C)n3)cc2)CC1	219797223	BEWLUEOYYPKPQL-GCJKJVERSA-N	466.586	3.295	0	30	JGAC	
CCCCc1ccc(NC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccsc2C(=O)OC)cc1	8636601	DXTYETLZXASLJU-SFHVURJKSA-N	472.567	3.238	0	30	JGAC	
CC(C)NC[C@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1	116977561	GRZXWCHAXNAUHY-FFZOFVMBSA-N	458.006	3.101	0	30	JGAC	in-vitro
COc1cc([C@@H]2Oc3c(O)ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@@H]2CO)ccc1O	14613245	ODFCTVKAFKIYJI-XTIXSBCISA-N	466.442	3.434	0	30	JGAC	endogenous,in-man
C[C@@]1(O)[C@@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	40434460	ZPFLNAMPENZJSE-VLHNATBGSA-N	476.481	3.402	0	30	JGAC	
CCOC(=O)[C@@H]1[C@H](C(=O)NN=Cc2cccc([N+](=O)[O-])c2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254872116	HDWFUMKKMNGEDS-KURKYZTESA-N	492.410	3.128	0	30	JGAC	
CC1=N[C@@H](C)C2=N[C@H](c3cc4c(cc3I)OCO4)N(CCCNC(C)C)C2=N1	1081287939	UIKPXLABRXTCQE-BUXKBTBVSA-N	495.365	3.382	0	30	JGAC	
Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c(=O)[nH]c1=O	203538954	SINOYLIIFJJPCM-CLJLJLNGSA-N	483.568	3.029	0	30	JGAC	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1	12368219	GRUJHUWTOGUKBN-NRFANRHFSA-N	497.598	3.222	0	30	JGAC	
COc1cc(C(=O)N2CC[C@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12	1531861521	BDYDINKSILYBOL-CVDCTZTESA-N	473.577	3.148	0	30	JGAC	
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NS(=O)(=O)c1ccc(Cl)cc1	8626492	XAZYGPCGZHVTHK-UHFFFAOYSA-N	487.958	3.368	0	30	JGAC	
O=C(NN1CC(=O)N(c2cc(Cl)cc(Cl)c2)CC1=O)c1ccccc1Br	1030055	MICBLXZWFKAGMC-UHFFFAOYSA-N	457.111	3.276	0	30	JGAC	
COC1=CC(=O)c2c(c(OC(C)=O)c3oc4cc(OC)cc(C)c4c(=O)c3c2OC(C)=O)C1=O	31880463	VPMKLJDGHWQNDH-UHFFFAOYSA-N	466.398	3.023	0	30	JGAC	
CCOOC(=O)[C@@H]1c2ccccc2NC(=S)N1C[C@@H](Br)CBr	223658129	MGBVISDYERZCGI-CABZTGNLSA-N	452.168	3.393	0	30	JGAC	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C(C)=C[C@](C)([C@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	252428431	DMGYGXKLLCHCSK-UNOOKTGESA-N	486.524	3.211	0	30	JGAC	
CC(C)[C@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	138256840	IXVMHGVQKLDRKH-DWHOCOOFSA-N	480.686	3.390	0	30	JGAC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@@H]1/N=N/c1ccc([N+](=O)[O-])cc1O	111903586	QFNHNOYIFLJXOR-AMGRQBIBSA-N	453.820	3.076	0	30	JGAC	
O=C(O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O	196002358	KBUBQYVZGBKROA-UHFFFAOYSA-M	487.143	3.216	0	30	JGAC	
CC(=O)N1CCC(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)(N2Cc3ccccc3C2=O)CC1	952962680	IBTWCLHSDRBIPB-UHFFFAOYSA-N	495.023	3.416	0	30	JGAC	
CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)N(C)c3ccccn3)cc2)CC1	537797	UIXYQZIHFQKFOZ-UHFFFAOYSA-N	473.599	3.037	0	30	JGAC	in-man
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3ccc(OC(F)(F)F)cc3)CC2)cc1	254292859	JBRKYCOIKSYIBJ-UHFFFAOYSA-N	469.485	3.445	0	30	JGAC	
FC(F)(F)c1ccc(N2CCN(c3ccc(NC(=S)NC[C@@H]4CCCO4)cn3)CC2)nc1	20224041	JOUUAZJTWXUXGP-KRWDZBQOSA-N	466.533	3.287	0	30	JGAC	
COc1ccc(CCN2C(=O)CC[C@H](C(=O)O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	12339647	FNSZNRJQXVTBTA-SBUREZEXSA-N	473.522	3.337	0	30	JGAC	
COc1ccc(CCN2C(=O)CC[C@H](C(=O)O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	8626903	FNSZNRJQXVTBTA-GAJHUEQPSA-N	473.522	3.337	0	30	JGAC	
CN1CCN(C(=O)O[C@@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1	31983000	RMXOUBDDDQUBKD-LJQANCHMSA-N	477.999	3.032	0	30	JGAC	investigational
CCC1=C(C)CN(C(=O)NCCc2cccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)c2)C1=O	103565713	XBXROPCBZLGQMA-UWUNEBHHSA-N	490.626	3.074	0	30	JGAC	in-vitro
COC(=O)[C@H]([C@H]1CC[C@@H](OC)C=C1c1cccc(OC)c1OC)N1C(=O)c2ccccc2C1=O	2265352202	VQHSRQDGUIGLBN-VVBPWWLESA-N	465.502	3.350	0	30	JGAC	
CC(C)(C)OC(=O)NCCNC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	616580799	GHJAPHFLQZYCNI-NRFANRHFSA-N	469.538	3.093	0	30	JGAC	
COc1ccc(CCN2C(=O)CC[C@@H](C(=O)O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	8626901	FNSZNRJQXVTBTA-UZUQRXQVSA-N	473.522	3.337	0	30	JGAC	
CC(=O)N[C@H]1CC2(CCN(C(=O)OCc3ccccc3)CC2)O[C@]2(C1)C(=O)Nc1ccccc12	1615671980	RCZQQOYSTDURKY-FNZWTVRRSA-N	463.534	3.321	0	30	JGAC	
COc1cc([C@@H]2Oc3c(O)ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)c3[C@H]2CO)ccc1O	59777175	ODFCTVKAFKIYJI-PMCQGFSISA-N	466.442	3.434	0	30	JGAC	endogenous,in-man
Cc1cccc(NC(=O)/C(C#N)=c2/[nH]/c(=C3\C(=O)N(c4ccccc4)C(=O)N=C3O)c3ccccc23)c1	38634762	KSRXHIIGJKQXBQ-CFPQKXLCSA-N	489.491	3.063	0	30	JGAC	
COc1ccc(Cc2nn3c(C(=O)c4cccs4)nn(-c4ccc(C)cc4)c3nc2=O)cc1	1035577	MXJKCWHYMKXORW-UHFFFAOYSA-N	457.515	3.476	0	30	JGAC	
O=C1NC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)=NC1=Cc1ccc2c(c1)OCO2	2265279260	XIUGCASVZVZZTL-UHFFFAOYSA-N	479.846	3.131	0	30	JGAC	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)CC1	1048470	CGNXYYXGHZXOAA-UHFFFAOYSA-N	482.986	3.128	0	30	JGAC	
CCn1c(=O)c(NC(=O)COc2cc(C)c(N)c(C)c2C)c(N)n(-c2cccc3ccccc23)c1=O	39125173	IHCYFZNYZMNJNC-UHFFFAOYSA-N	487.560	3.279	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@@H](N2Cc3cccc(Br)c3C2=O)C1=O	2265385485	ABRRZGLJLNFLPO-OAHLLOKOSA-N	453.409	3.235	0	30	JGAC	
CCCS(=O)(=O)c1csc(C(=O)OC)c1NNS(=O)(=O)c1ccccc1C(F)(F)F	2148188	RMMBWXRGDSNDPA-UHFFFAOYSA-N	486.515	3.043	0	30	JGAC	
C[C@@H]1CN(C2=NCCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](C)O1	20413125	QFLQZHVWRACXGC-GHMZBOCLSA-N	459.412	3.194	0	30	JGAC	
CC(C)(C)OC(=O)N1C[C@@H](N2CCN(Cc3ccccc3)CC2)C[C@@H]1C(=O)N1CCC(F)(F)C1	504226171	LZBQUDFQMJPEOH-LEWJYISDSA-N	478.584	3.050	0	30	JGAC	
COc1cc(OC)c([C@@H]2SCCN2S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1OC	38806788	HSAXNWTUKWZDLF-IBGZPJMESA-N	499.523	3.274	0	30	JGAC	
CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccncc2)o1	8636925	LXMASETXFJYXRL-UHFFFAOYSA-N	450.480	3.225	0	30	JGAC	
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2ccc(N(C)C)cc2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254352002	YCUPYGNYTAKIOU-UFYCRDLUSA-N	490.482	3.286	0	30	JGAC	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1	96327016	IYHVRAMISWFIRU-NPWLVQBBSA-N	462.583	3.427	0	30	JGAC	
O=C(O)c1nc(CN2CCOCC2)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1	34065254	GNQRGHGHGAXNPK-UHFFFAOYSA-N	461.305	3.336	0	30	JGAC	
Cn1c(Cn2cc(C(F)(F)F)ccc2=O)nnc1SCC(=O)Nc1cccc(Cl)c1	3137895	ABWKSYNXNFQSGT-UHFFFAOYSA-N	457.865	3.428	0	30	JGAC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CC[C@@H]3c4ccccc4C(=O)N3C2)cc1	1048063	XOMCFOVVVRBCRX-JOCHJYFZSA-N	455.580	3.498	0	30	JGAC	
C[C@H](C(=O)O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	64624805	FAYYTQMQTAKHRM-PHHKFOHVSA-N	466.659	3.446	0	30	JGAC	in-vitro
COc1c(CNc2cc(N3CCNCC3)ccc2S(C)(=O)=O)cc(Cl)c(C)c1OC	2265383487	YYFRPNZWKXPPMB-UHFFFAOYSA-N	453.992	3.091	0	30	JGAC	
COc1ccc(CC2OCCO2)c2c1O[C@@H]1[C@@H](O)C=CC[C@]21CCN(C)C(=O)OC(C)(C)C	2265351934	ODNZBUZZWVRPDH-JCNMPKRYSA-N	461.555	3.187	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@@H](N2Cc3cc(Br)ccc3C2=O)C1=O	2265384552	RLFKTXUPUFMJKJ-MRXNPFEDSA-N	453.409	3.235	0	30	JGAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	95921699	ZHHDLEZGLXAHRN-FFDFYAMSSA-N	450.528	3.388	0	30	JGAC	
CCOC(=O)N1CCN(CC(=O)Nc2sc(CC)cc2C(=O)c2ccc(OC)cc2)CC1	35601078	RYVDNKBIXSRLKF-UHFFFAOYSA-N	459.568	3.263	0	30	JGAC	
O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)c2ccccc2)s1	1033559	YFTYMAQQSBSTJB-UHFFFAOYSA-N	464.590	3.218	0	30	JGAC	
CC(=O)Nc1ccc(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	18177328	AGPPVIWKMZOMLZ-UHFFFAOYSA-N	456.852	3.440	0	30	JGAC	
CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC	2021777	JCBGKPTVKBFSNZ-JTQLQIEISA-N	450.171	3.443	0	30	JGAC	
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2cccc([N+](=O)[O-])c2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	8762053	HDWFUMKKMNGEDS-SQNIBIBYSA-N	492.410	3.128	0	30	JGAC	
Nc1ccc(-c2cc3c(N)c(-c4ccc(N)cc4)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1	299754743	NMTBKIGUPAQXOZ-UHFFFAOYSA-N	485.543	3.414	0	30	JGAC	
COCCCNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	20224034	NNMRWYNQEFBKHF-UHFFFAOYSA-N	454.522	3.145	0	30	JGAC	
Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	38167170	AFHIIJICYLMCSH-VOTSOKGWSA-N	474.516	3.185	0	30	JGAC	
COc1ccc(NC(=O)CSc2nnc(C[C@@H]3Sc4ccccc4NC3=O)n2C)cc1	8648492	FLCJNLGVKXQHQK-KRWDZBQOSA-N	455.565	3.210	0	30	JGAC	
O=C([C@H]1COc2ccccc2O1)N1CCN(CC(=O)N(c2ccccc2)C2CCCCC2)CC1	13465412	VJHVRCGJEOZBRN-RUZDIDTESA-N	463.578	3.337	0	30	JGAC	
CCCCc1ccc(NC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccsc2C(=O)OC)cc1	8636602	DXTYETLZXASLJU-GOSISDBHSA-N	472.567	3.238	0	30	JGAC	
C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/C=C\[C@@H]1C	34096112	OYOKHBHOTQDIPM-BRHOHSSQSA-N	457.567	3.342	0	30	JGAC	
C[Si](C)(C)CCOCN1C(=O)CC[C@H](N2Cc3c(Br)cccc3C2=O)C1=O	2265384583	WLQBHNITAVMUKR-INIZCTEOSA-N	453.409	3.235	0	30	JGAC	
CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	15295122	WUJQMWDTZKIKQZ-VABKMULXSA-N	477.646	3.382	0	30	JGAC	in-vitro
COc1ccc(CCN2C(=O)CC[C@@H](C(=O)O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	8626902	FNSZNRJQXVTBTA-HXOBKFHXSA-N	473.522	3.337	0	30	JGAC