smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCN(C(=O)OCC)C2	1036195	NJIZAOKDHYVGIG-UHFFFAOYSA-N	468.000	4.902	0	30	JJAC	
O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1	1043507	APTPHPGFPDDSCM-UHFFFAOYSA-N	479.137	4.770	0	30	JJAC	
Cc1ccccc1C(=O)N[C@@H](c1ccncc1)[C@@H](NC(=O)c1ccccc1C)c1ccncc1	31297957	XOCZGIFMFBFPGQ-UIOOFZCWSA-N	450.542	4.736	0	30	JJAC	in-man
COc1cc(OC)c([C@@H]2CCN(C)C[C@@H]2COC(=O)CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(OC)c1	504523254	OVPWFEAXSKLKGA-FCWDYNECSA-N	491.669	4.768	0	30	JJAC	
COc1ccccc1N1CCN(CCCCNC(=S)Nc2cc(Cl)cc(Cl)c2)CC1	12369311	JUJHNQGTDGBXGB-UHFFFAOYSA-N	467.466	4.891	0	30	JJAC	
CCOC(=O)[C@@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)OC)[C@@H]3C(=O)C[C@H]2C1	95827126	IEGZAMNMNIJBBM-AKXCWDILSA-N	476.654	4.564	0	30	JJAC	
COc1ccccc1Oc1ccc(N(Cc2ccccn2)S(=O)(=O)CC(F)(F)F)cc1	206826511	XWBPKYZPEHRXIH-UHFFFAOYSA-N	452.454	4.781	0	30	JJAC	
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	13469174	ATWXEPRXKWCISQ-UHFFFAOYSA-N	450.848	4.680	0	30	JJAC	
O=C1N[C@@H]2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2	3873789	PXUIZULXJVRBPC-SANMLTNESA-N	479.068	4.743	0	30	JJAC	in-man
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@H](O)[C@@H]3O	137547990	XMPORRMUVWJINB-AQESZVELSA-N	450.704	4.771	0	30	JJAC	
CCOC(=O)c1sc(SCCS(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O	1038525	TYWAULLHYUVXKB-UHFFFAOYSA-N	452.619	4.646	0	30	JJAC	
CO[C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1	34360854	IUCQRIRVQMEYPP-BVOGOJNSSA-N	473.639	4.594	0	30	JJAC	
COc1ccc(Oc2cccc(Cl)c2CNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	1032832	VDLYACFCTOXKNO-UHFFFAOYSA-N	460.939	4.637	0	30	JJAC	
CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)OC	79572204	KIRFLCKWEBLZMD-CJNSGEGOSA-N	494.669	4.718	0	30	JJAC	
COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C(C)C)ccc1OC	35873173	LNYJFEXIUDQQFH-GOTSBHOMSA-N	487.593	4.695	0	30	JJAC	in-vitro
CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	1535642253	CFAQJBOBBOKONI-ROUUACIJSA-N	480.561	4.625	0	30	JJAC	
O=C(NC(=O)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1)Nc1cccc(Cl)c1	1037638	MORJOOOFPXBADI-UHFFFAOYSA-N	463.342	4.929	0	30	JJAC	
O=C1OCC[C@H]1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	3598305	PRGQOVDEZVJQJK-GOSISDBHSA-N	459.011	4.723	0	30	JJAC	in-man
CC(C)(C)OC(=O)NC[C@H]1CC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1	98209766	MYCQIHLHHFMJLM-CBZJRKILSA-N	480.561	4.673	0	30	JJAC	
ON=C(c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	254609105	WZNOMPBZYBJSKW-UHFFFAOYSA-N	488.219	4.779	0	30	JJAC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC(=O)c1ccc(Br)cc1	1037955	TZKWFGDOWCYZDF-UHFFFAOYSA-N	451.679	4.818	0	30	JJAC	
OCCN1CCN(CCC[C@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1	23358283	BJWAPFORUPUXRJ-SFHVURJKSA-N	454.533	4.831	0	30	JJAC	in-man
CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](OC(=O)CC)C[C@]2(C)[C@@H]3C[C@@H](C)[C@]2(O)C(C)=O)C1	253497999	YJYLQXDFTWLVQZ-WNGNTCAHSA-N	476.654	4.849	0	30	JJAC	
COc1cc(Cl)cc(OC)c1NC(=S)N1CCN2C(=O)c3ccccc3[C@@]21c1ccccc1	1025218	IVGDUOSZOZATFY-VWLOTQADSA-N	479.989	4.727	0	30	JJAC	
CC(C)CCC[C@H](C)COC(=O)C[C@@H](C(=O)OC[C@@H](C)CCCC(C)C)S(=O)(=O)O	31362657	LGGAPGPXCFVHJS-UFYCRDLUSA-N	450.638	4.644	0	30	JJAC	
O=Cc1cccc2c1cnn2[C@]1(OC(=O)c2cccc3c2cnn3[C@H]2CCCCO2)CCCCO1	604936620	NYDABGDXAMVZKH-AOYPEHQESA-N	474.517	4.565	0	30	JJAC	
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2NCCCCC(=O)O)ccc1C(=O)O	22056472	ZOMBGPVQRXZSGW-QHCPKHFHSA-N	484.593	4.896	0	30	JJAC	biogenic,in-vitro
COc1cc(Cl)cc(OC)c1NC(=S)N1CCN2C(=O)c3ccccc3[C@]21c1ccccc1	1025219	IVGDUOSZOZATFY-RUZDIDTESA-N	479.989	4.727	0	30	JJAC	
CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1NCCc1ccccc1)C(=O)OCC	8629033	ZJGIYEHIVLVWJY-UHFFFAOYSA-N	450.457	4.782	0	30	JJAC	
O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1	13463767	SBODRXHINCSCAB-AWEZNQCLSA-N	472.825	4.818	0	30	JJAC	
Oc1c(Br)cc(Br)cc1C=Nc1ccc(I)cn1	254582687	ZHRGLVCURULQMY-UHFFFAOYSA-N	481.913	4.667	0	30	JJAC	
CSc1nnc(SCc2csc(CS(=O)(=O)c3ccc(Cl)cc3)n2)s1	2150842	JPSGIYBUJTYEJI-UHFFFAOYSA-N	450.057	4.636	0	30	JJAC	
CC(C)CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc([N+](=O)[O-])cc21	254907375	HDADGVGUGVIQGX-UHFFFAOYSA-N	450.278	4.742	0	30	JJAC	
COc1cc(CC(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O	13836609	YWXORMONENMNDV-OAQYLSRUSA-N	469.622	4.805	0	30	JJAC	
COc1cc(C(=O)N[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C(C)C)cc(OC)c1OC	25971568	UPNZIXFVLUFFLP-DEOSSOPVSA-N	478.545	4.898	0	30	JJAC	
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl	1048473	FFOGERRNLGRVQE-UHFFFAOYSA-N	486.899	4.983	0	30	JJAC	
CC(=O)Nc1nc2c(Oc3cc(N4CCN([C@@H](C)c5ccc(F)cc5)CC4)ncn3)cccc2s1	14974188	QUHZTEMPQQZPNB-INIZCTEOSA-N	492.580	4.859	0	30	JJAC	
O=Cc1ccc2cnn([C@]3(OC(=O)c4ccc5cnn([C@@H]6CCCCO6)c5c4)CCCCO3)c2c1	95921570	OZQSFWDPWDVPAG-AZGAKELHSA-N	474.517	4.565	0	30	JJAC	
CCN(CC)S(=O)(=O)c1ccc(C(=CN(C)C)c2ncc(C(F)(F)F)cc2Cl)s1	20404932	MQSDVASEYBEICE-UHFFFAOYSA-N	467.966	4.797	0	30	JJAC	
Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)n(-c2ccccc2)n1	1035412	QXACFEROZNRTBY-UHFFFAOYSA-N	456.531	4.752	0	30	JJAC	
CN(C)CCNC(=O)NC[C@@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1	147710752	MARIUIDCPUZLKZ-ZZTDLJEGSA-N	476.543	4.569	0	30	JJAC	
CCCn1c(=O)c(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)n([C@H](C)c2ccccc2)c1=O	39125136	GXIDPSWVWRLBLB-LJQANCHMSA-N	468.557	4.531	0	30	JJAC	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1	1035904	TVXRARGDNDZEKB-UHFFFAOYSA-N	491.944	4.749	0	30	JJAC	
Cc1cc2ncc(-c3ccnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3)c(C)n2n1	1038321	NUJJIOSSCOYNMY-UHFFFAOYSA-N	458.469	4.553	0	30	JJAC	
O[C@@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc(-c2cc(Cl)cc(Cl)c2)no1	20421570	QQIQISPOBDZSHO-SFHVURJKSA-N	487.309	4.918	0	30	JJAC	
C[C@H]1CN(c2ccc(NC(=S)Nc3ccc(N4C[C@H](C)O[C@H](C)C4)cc3)cc2)C[C@H](C)O1	13658686	ZUUYALVEELLHAA-LWYYNNOASA-N	454.640	4.723	0	30	JJAC	
Cc1ccc(F)cc1NC(=O)CSc1nnc(SCC(=O)Nc2cc(F)ccc2C)s1	2143964	PNKXCDAOHDZEKN-UHFFFAOYSA-N	480.587	4.895	0	30	JJAC	
CCN1C(=O)C(=C2C=C(/C=C3\Sc4ccccc4N3CC)CCC2)C(=O)N(CC)C1=S	39440183	WKVZDDZHIOADHB-HKWRFOASSA-N	453.633	4.862	0	30	JJAC	
O=S(=O)(Nc1cc(Cl)cnc1Br)c1ccc(Cl)c(C(F)(F)F)c1	113534154	AXHZBOJVJONIRU-UHFFFAOYSA-N	450.063	4.971	0	30	JJAC	
CCCCC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc([N+](=O)[O-])cc21	254812894	FTVFFPBSQSESHT-UHFFFAOYSA-N	450.278	4.886	0	30	JJAC	
Cc1nn(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)c(C)c1Br	1038372	YFJFJZLZHIXGRB-UHFFFAOYSA-N	491.198	4.731	0	30	JJAC	
Cc1csc2ncnc(N3CCN(C(=O)Nc4ccc(SC(F)(F)F)cc4)CC3)c12	1027192	JGRCAJSNYPTOHO-UHFFFAOYSA-N	453.515	4.966	0	30	JJAC	
Cn1cc(Br)c(NC(=O)CSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	12340331	KSHSOYVLCXBFGK-UHFFFAOYSA-N	462.213	4.951	0	30	JJAC	
CC1=N/C(=C/c2c[nH]c3ccccc23)C(=O)N1c1nnc(SC(=O)CNc2ccccc2)s1	33985096	GKYVCMVVHZJMOY-YBFXNURJSA-N	474.571	4.556	0	30	JJAC	
CN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)O2)C(=O)Oc1cccc2c1OC(C)(C)O2	33868293	GINNZXYWHOXWCO-UHFFFAOYSA-N	476.507	4.826	0	30	JJAC	
COc1ccc2c3c1O[C@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@](C)(O)C(C)(C)C)C2	199453167	TWUKPJNGRBWVGE-MPUVZRTKSA-N	481.677	4.717	0	30	JJAC	
COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC	13474785	INTPTKHSGKBHHW-UHFFFAOYSA-N	485.544	4.793	0	30	JJAC	in-vitro
Cc1cc(Cc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1	33972146	ZDXCWZKQDWCCMJ-UHFFFAOYSA-N	462.513	4.773	0	30	JJAC	
CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F	3138680	YRANRUAXCAXUPY-QGZVFWFLSA-N	453.219	4.796	0	30	JJAC	
CC(C)(C)OC(=O)N1C[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC[C@@]2(C(=O)O)C1	381781224	ZZDFHYVWWKYHTI-KWMCUTETSA-N	492.572	4.579	0	30	JJAC	
Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccccc1	1039774	UUIQUQBQYHQZKF-UHFFFAOYSA-N	450.511	4.765	0	30	JJAC	
CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1	958718560	PRTQBFWKGYCUJY-WRHNGFHOSA-N	492.572	4.579	0	30	JJAC	
O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(Cl)c(Cl)c1	20412746	FFQDIGGVTGXCIX-UHFFFAOYSA-N	458.792	4.724	0	30	JJAC	
O=C(NC1=NN(C(=O)c2ccccc2)[C@@H](c2ccccc2)N1C(=O)c1ccccc1)c1ccccc1	8637064	BYLLXMCWSKPEOZ-SANMLTNESA-N	474.520	4.685	0	30	JJAC	
O=C(O)c1ccccc1C(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1	1032952	PLOUDMZGNRUCIY-UHFFFAOYSA-N	475.975	4.857	0	30	JJAC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@@H](C)OC(=O)C[C@H](O)C(=O)O	223601317	JDDBYOKLYLTMSQ-CUCSWSTBSA-N	455.636	4.907	0	30	JJAC	
CN(C)CCCCC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1	575319695	DAZHVDBSDNKVOT-UHFFFAOYSA-N	468.667	4.806	0	30	JJAC	
CCCN(CCC)C(=O)[C@@H](Cc1ccc(OCCCN(CC)CC)cc1)NC(=O)c1ccccc1	31570061	CFSOVIJCTNNVIA-HHHXNRCGSA-N	481.681	4.787	0	30	JJAC	in-man
COC(=O)c1csc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1	687755972	UGXVSAUACQKMJE-FQEVSTJZSA-N	451.500	4.589	0	30	JJAC	
CCCC[C@H](C)C(C)(C)OC(=O)C[C@H](C(=O)OC(C)(C)[C@@H](C)CCCC)S(=O)(=O)O	33605099	ICPLKUBLLCINEJ-OKZBNKHCSA-N	450.638	4.929	0	30	JJAC	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	196231668	CVHUOBYFXKHVJR-QMOXTPSMSA-N	462.542	4.643	0	30	JJAC	
CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1	8636667	SPSAJDMSSAHVOE-UHFFFAOYSA-N	463.024	4.931	0	30	JJAC	
Cc1ccccc1NC(=O)C(C)(C)NC(=O)c1cccc(N2C(=O)CS[C@H]2c2ccccc2)c1	982139	WLKFZYUYLWSTGA-VWLOTQADSA-N	473.598	4.921	0	30	JJAC	
CCOC(=O)c1c(CS(=O)(=O)Cc2ccc(Cl)cc2)oc2c(F)c(F)c(F)c(F)c12	12369028	UUQXDYQWBQEJJY-UHFFFAOYSA-N	464.820	4.934	0	30	JJAC	
CCC(c1ccc(OC[C@@H]2CO2)cc1)(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1	79234831	VLVBXHBIJRSJKD-YTCPBCGMSA-N	488.580	4.764	0	30	JJAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	95921704	CVHUOBYFXKHVJR-DMJLDDAMSA-N	462.542	4.643	0	30	JJAC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)[C@@H]1CCC(=O)N1	111896115	XHJMSYVAXZRKDC-UHAUOVHRSA-N	467.647	4.750	0	30	JJAC	
CCCC[Sn](CCCC)(CCCC)c1nnn(COCc2ccccc2)n1	195928682	KQKFNIVNRRMMHA-UHFFFAOYSA-N	479.257	4.904	0	30	JJAC	
CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	1916018	FLOKGHWIQFCIJW-UHFFFAOYSA-N	452.518	4.973	0	30	JJAC	in-vivo
Cc1ccc(Oc2ncccc2NC(=O)CN2CCC(NC(=O)c3ccccc3)CC2)c2c1CCC2	8618217	AEBZKXJOSOEIFL-UHFFFAOYSA-N	484.600	4.504	0	30	JJAC	
O=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1ccc(Cl)cc1	18202410	YTSHNWSIWFZQAO-UHFFFAOYSA-N	461.875	4.728	0	30	JJAC	
O=C(NN=Cc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	254623998	NAZZRNWSIXRQGM-UHFFFAOYSA-N	498.004	4.683	0	30	JJAC	
O=C1OCC[C@@H]1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	607904	PRGQOVDEZVJQJK-SFHVURJKSA-N	459.011	4.723	0	30	JJAC	in-man
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(N2CCC(O)CC2)cc1	31283492	ALZMYTGCGYGPQN-UHFFFAOYSA-N	490.566	4.613	0	30	JJAC	
COc1ccc(-n2c(SCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1	575440282	GGBXZGGDXUDDLF-UHFFFAOYSA-N	493.548	4.837	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958742377	ZLCGXIUJERIDDO-GAJHUEQPSA-N	480.561	4.625	0	30	JJAC	
CN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1	223735857	LBEJYFVJIPQSNX-UHFFFAOYSA-N	488.680	4.534	0	30	JJAC	
CC(C)c1ccc(NC(=O)CSc2nnc(CSCC(=O)Nc3ccccc3)n2C)cc1	1040007	SKYSENAMLMVBRS-UHFFFAOYSA-N	469.636	4.541	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@H]1C[C@@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	1535642257	CFAQJBOBBOKONI-ZWKOTPCHSA-N	480.561	4.625	0	30	JJAC	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@H]1/N=N/c1cc(C(=O)c2ccccc2C(=O)O)ccc1O	111897173	KBASIMBCNGBIEV-ZPKNHPDFSA-N	476.876	4.850	0	30	JJAC	
O=C(NC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1)Nc1ccc(OC(F)(F)F)cc1	8648875	LWMUTXKCJDVADI-UHFFFAOYSA-N	466.725	4.867	0	30	JJAC	
CN(C)CCNC(=O)NC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@@H]2O1	503973453	MARIUIDCPUZLKZ-TWRVUUBYSA-N	476.543	4.569	0	30	JJAC	
Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3C)s2)no1	2156649	QFIMJCJTRRRKAY-UHFFFAOYSA-N	460.972	4.595	0	30	JJAC	
COc1c([C@H](O)CCc2ccc(O)cc2)c(OCCN2CCCCC2)c(OC)c2occc12	4214158	LIAPJIQUUKLLDZ-OAQYLSRUSA-N	455.551	4.687	0	30	JJAC	in-man
Cc1cc(S(=O)(=O)N2CCCN(Cc3ccc(Br)cc3F)CC2)c(C)cc1Cl	63587556	KXRDMJUASFMWOT-UHFFFAOYSA-N	489.838	4.755	0	30	JJAC	
CCC(c1ccc(OC[C@H]2CO2)cc1)(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1	267330326	VLVBXHBIJRSJKD-AWCRTANDSA-N	488.580	4.764	0	30	JJAC	
CC(C)(C)c1cc(NC(=O)CSc2n[nH]c(=O)n2-c2ccc3c(c2)OCCO3)cc(C(C)(C)C)c1	1324209	BUVJCRQIZKLOCB-UHFFFAOYSA-N	496.633	4.658	0	30	JJAC	
Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	1033014	NSTUWDWGGWTMOI-UHFFFAOYSA-N	484.521	4.924	0	30	JJAC	
CC[C@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1	31490237	WSTGQGOLZDAWND-BLVKFPJESA-N	492.471	4.963	0	30	JJAC	in-man
CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1	958718559	PRTQBFWKGYCUJY-KWMCUTETSA-N	492.572	4.579	0	30	JJAC	
O=C(Oc1c(Br)cc(Br)cc1Br)c1ccccc1O	31291871	VZWVHUUGXIFDKA-UHFFFAOYSA-N	450.908	4.899	0	30	JJAC	
O=C(NC1(C(=O)O)CCN(c2cc(F)cc(F)c2)CC1)OCC1c2ccccc2-c2ccccc21	953092444	UYGSIHOICUTOKT-UHFFFAOYSA-N	478.495	4.927	0	30	JJAC	
Cc1cc(C)c2c(n1)sc1c(=O)sc(NC(=O)c3ccc(C(F)(F)F)nc3C)nc12	1029680	HQNCZERIOKDAMP-UHFFFAOYSA-N	450.467	4.858	0	30	JJAC	
CC(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1	575440512	NBMBINSGWQEPEZ-IBGZPJMESA-N	467.569	4.998	0	30	JJAC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2n1	20443695	NUWLUEHAWIKDDA-UHFFFAOYSA-N	472.437	4.786	0	30	JJAC	
CC[C@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1	31490233	WSTGQGOLZDAWND-BUXKBTBVSA-N	492.471	4.963	0	30	JJAC	in-man
COc1ccc2c3c1O[C@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@H]([C@](C)(O)C(C)(C)C)C2	199453140	TWUKPJNGRBWVGE-WNVUBJPTSA-N	481.677	4.717	0	30	JJAC	
CC(C)S(=O)(=O)c1cscc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1	1038544	ISCKMTRYKMTLMO-UHFFFAOYSA-N	463.528	4.663	0	30	JJAC	
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(C[C@H]3CCCN3CO)cc2)c1	575281344	YZXGHCOCJGVGBZ-RUZDIDTESA-N	465.615	4.505	0	30	JJAC	
O=C(NC(=S)Nc1ccccc1Cl)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	2142309	TYDQSKMGAVYNJB-UHFFFAOYSA-N	467.782	4.547	0	30	JJAC	
C[C@]12CC[C@@H]3[C@H]4C[C@@]5(OC[C@@H](c6ccc(F)cc6)O5)C(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CO	96327830	UJNFURCJGCRRHM-SRFCBAOBSA-N	468.565	4.539	0	30	JJAC	
CN(C)CCNC(=O)NC[C@@H]1CC[C@@H]2[C@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@@H]2O1	209481537	MARIUIDCPUZLKZ-JFSTXAPLSA-N	476.543	4.569	0	30	JJAC	
COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1Sc1ncnc2c(C)csc12	8626502	CUXDHVBWOSQVNP-UHFFFAOYSA-N	477.614	4.800	0	30	JJAC	
C[C@H]1CN(c2ccc(NC(=S)Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)cc3)cc2)C[C@@H](C)O1	13658676	ZUUYALVEELLHAA-WTGUMLROSA-N	454.640	4.723	0	30	JJAC	
COc1ccc(N2CCN(CC(=NOC(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1	254413604	VYQXDPFSUZXPNU-UHFFFAOYSA-N	463.965	4.732	0	30	JJAC	
CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC[C@]2(C(=O)O)C1	321636162	ZZDFHYVWWKYHTI-JMQGSBJISA-N	492.572	4.579	0	30	JJAC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@@H](C)OC(=O)C[C@@H](O)C(=O)O	223601440	JDDBYOKLYLTMSQ-LLZSMSLNSA-N	455.636	4.907	0	30	JJAC	
COc1ccc(CCNC(=S)Nc2c(Br)cc(F)cc2Br)cc1OC	1044675	VHEQPOMZJFBUBS-UHFFFAOYSA-N	492.208	4.897	0	30	JJAC	
COC(=O)[C@@H](C=NOCc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl	254513365	BEXIFVOBLOCMIJ-MRXNPFEDSA-N	464.132	4.774	0	30	JJAC	
COC(=O)CCCOc1cc(NC(=O)OC(C)(C)C)c(C(=O)O)cc1OCc1ccccc1	1565503656	ZIXUJVZUSCJNIR-UHFFFAOYSA-N	459.495	4.643	0	30	JJAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl	1033847	DOOOABGFVFRLQR-MRXNPFEDSA-N	490.174	4.661	0	30	JJAC	
O=S(=O)(NCc1ccc(-c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1035023	ZTIASOSHYMKZED-UHFFFAOYSA-N	467.416	4.721	0	30	JJAC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c(=O)c2ccccc12	1046833	QBUONIFABAWQQW-UHFFFAOYSA-N	474.369	4.981	0	30	JJAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)c1sc2ccccc2c1Cl)Nc1cc(Cl)ccc1Cl	1033858	ITIUTQGUHHEIDK-HNNXBMFYSA-N	496.803	4.831	0	30	JJAC	
Cc1onc(-c2ccccc2)c1C(=O)CN1CCN(c2nc3cc(Cl)ccc3s2)CC1	35601047	WSRMFUQBUOMSCM-UHFFFAOYSA-N	452.967	4.918	0	30	JJAC	
O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12	40435144	VVOQVEWYXOKLLQ-UHFFFAOYSA-N	490.491	4.935	0	30	JJAC	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC	77302999	VFTABCBBMAWCPB-JYIVOWJTSA-N	490.596	4.902	0	30	JJAC	in-vitro
Cc1ccc(S(=O)(=O)ON=C(c2cccnc2)c2ncc(C(F)(F)F)cc2Cl)cc1	254771548	LVDLZIZQFZQPLB-UHFFFAOYSA-N	455.845	4.615	0	30	JJAC	
O=C(c1ccccc1)c1cc(Cl)ccc1N(CC1CC1)C(=O)CN1C(=O)c2ccccc2C1=O	38609597	XZPWMJHFZHMTAE-UHFFFAOYSA-N	472.928	4.610	0	30	JJAC	
CN(C(=O)Nc1ccc(Cl)cc1Cl)[C@H]1c2cc(Br)ccc2OC[C@@H]1CO	83311649	CRXUCUSHMRJHLJ-DYZYQPBXSA-N	460.155	4.962	0	30	JJAC	
CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2C1	958718558	PRTQBFWKGYCUJY-JMQGSBJISA-N	492.572	4.579	0	30	JJAC	
O=C(CSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1)Nc1ccc(Cl)cc1	1324198	QUUOBKRHDPETSC-UHFFFAOYSA-N	466.950	4.524	0	30	JJAC	
CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)O)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2C1	958718561	PRTQBFWKGYCUJY-XDBZFTIUSA-N	492.572	4.579	0	30	JJAC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@H](C)OC(=O)C[C@@H](O)C(=O)O	223601514	JDDBYOKLYLTMSQ-MRJFECKCSA-N	455.636	4.907	0	30	JJAC	
CC(C)S(=O)(=O)c1csc(NC(=O)N=[S@@](C)(=O)c2ccc(Cl)cc2)c1Cl	13466128	LFNOXKPTOISHQS-VWLOTQADSA-N	455.410	4.926	0	30	JJAC	
COC(=O)c1nn(-c2ccccc2)c(Cl)c1C=NOC(=O)c1cccc(C(F)(F)F)c1	254405155	DYUCLYNGLKQDIO-UHFFFAOYSA-N	451.788	4.522	0	30	JJAC	
O=C1CC(c2ccc(C(F)(F)F)cc2)CC(=O)N1c1ccc(I)cc1F	8648709	NVHZPIUOMMMPFZ-UHFFFAOYSA-N	477.195	4.886	0	30	JJAC	
O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCC(O)(c2ccc(Cl)cc2)CC1	1047103	UGLXFNVZXLWZHC-UHFFFAOYSA-N	492.928	4.748	0	30	JJAC	
CCC[C@@H](N[C@@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1	38217836	VFCRKLWBYMDAED-NFBKMPQASA-N	489.655	4.786	0	30	JJAC	
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)no1	1027638	KWQMZHAIBCXEGR-UHFFFAOYSA-N	496.781	4.545	0	30	JJAC	
COc1ccc(CN(c2cccc(Oc3ccccc3)c2)S(=O)(=O)CC(F)(F)F)cn1	206697603	SYNCGQHKNMOTFS-UHFFFAOYSA-N	452.454	4.781	0	30	JJAC	
Cc1ccccc1C(=O)N[C@@H](c1ccncc1)[C@H](NC(=O)c1ccccc1C)c1ccncc1	31297954	XOCZGIFMFBFPGQ-WMPKNSHKSA-N	450.542	4.736	0	30	JJAC	in-man
Cc1cc(Br)ccc1NC(=O)[C@H](C)Oc1ccc(I)cc1	1042255	CSLIRKPFGZPKBH-NSHDSACASA-N	460.109	4.768	0	30	JJAC	
CC(C)(O)C(C)(C)OB(O)c1cn([Si](C)(C)C(C)(C)C)c2cc(Br)ccc12	200335618	OCNXXIHKZIDFOY-UHFFFAOYSA-N	454.290	4.511	0	30	JJAC	
O=C(NCc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O	4214965	SHZKJIKDCJBWRD-UHFFFAOYSA-N	463.951	4.610	0	30	JJAC	in-man
CCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)oc2c(F)c(F)c(F)c(F)c12	12369026	SGXPTISTODTHMM-UHFFFAOYSA-N	450.793	4.793	0	30	JJAC	
O=C(NC1CCN(Cc2c(F)cccc2Cl)CC1)C1CCN(C(=O)OCc2ccccc2)CC1	12340438	UJVFGLCBRXBSLI-UHFFFAOYSA-N	488.003	4.609	0	30	JJAC	
CCCCCCCC/C=C/CCCCCCCC(=O)NC[C@H](C)OC(=O)C[C@H](O)C(=O)O	223601379	JDDBYOKLYLTMSQ-DLPCIYJJSA-N	455.636	4.907	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958742379	ZLCGXIUJERIDDO-SBUREZEXSA-N	480.561	4.625	0	30	JJAC	
COc1ccc([C@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1	8648723	IJRSMEXSLUSHAK-SVBPBHIXSA-N	470.569	4.725	0	30	JJAC	
CC(C)(C)OC(=O)NC1(C(=O)O)CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)CC1	382056829	OMQGRJMRDDUSKO-UHFFFAOYSA-N	480.561	4.816	0	30	JJAC	
CC(C)(C)OC(=O)N1C[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC[C@]2(C(=O)O)C1	381781231	ZZDFHYVWWKYHTI-WRHNGFHOSA-N	492.572	4.579	0	30	JJAC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(=O)c2ccccc12	1046845	DYLPAOUZCTUHLZ-UHFFFAOYSA-N	473.476	4.693	0	30	JJAC	
CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)OC)[C@@H]3[C@H](O)C[C@@H]2C1	79572201	KIRFLCKWEBLZMD-XBOGZSQZSA-N	494.669	4.718	0	30	JJAC	
O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCN(Cc2ccccc2Cl)CC1	1565524583	LNAKDWHKDADODK-UHFFFAOYSA-N	466.025	4.733	0	30	JJAC	
CCCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cnn1-c1ccccc1	1032241	IXWDRQNXOVQNED-UHFFFAOYSA-N	458.484	4.933	0	30	JJAC	
CCc1nc2ccc(Br)cc2c(=O)n1CCN(C(=S)Nc1ccccc1)C(C)C	33874122	OAROLKLINOYIGY-UHFFFAOYSA-N	473.440	4.829	0	30	JJAC	
Cc1ccc(S(=O)(=O)OC[C@]23CCC(=O)C=C2CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@H]23)cc1	44964207	JSEONXJKSHDLSE-RPEQPCMISA-N	456.604	4.781	0	30	JJAC	
CC(C)OC(=O)[C@H](O)CC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CCOc1cccc(C(F)(F)F)c1	238791432	WIECQCCHVYZKLQ-QERXBYEISA-N	498.538	4.636	0	30	JJAC	
O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	1029335	ICNKYUBXLHZVSR-UHFFFAOYSA-N	462.811	4.767	0	30	JJAC	
CN(C(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1c2cc(Br)ccc2OC[C@H]1CO	83311650	CRXUCUSHMRJHLJ-QGHHPUGFSA-N	460.155	4.962	0	30	JJAC	
Cc1cccc(C(=O)Oc2ccccc2[C@@H]2C[C@@]3(C)CC(=O)N[C@H]3N2C(=O)c2cccc(C)c2)c1	43620473	XZKOEUALMWFWAJ-OIFPXGRLSA-N	468.553	4.962	0	30	JJAC	
Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21	97974823	ZWDWGLVLLJCBMR-UHFFFAOYSA-N	469.442	4.621	0	30	JJAC	
Cc1ccc(SCC(=O)Nc2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)s2)cc1	3120022	RSGSUWLTNNEUIK-UHFFFAOYSA-N	484.550	4.725	0	30	JJAC	
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1	1040061	BPRGLNUSOPJVTD-UHFFFAOYSA-N	453.347	4.806	0	30	JJAC	
COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1	100056868	DHAREFMCLBQPOA-MRMYXZNTSA-N	492.568	4.651	0	30	JJAC	
CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O	1038524	BOMGVYKRNZPLGC-UHFFFAOYSA-N	466.646	4.954	0	30	JJAC	
CC(=O)c1cn(CCC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc12	1775971280	HUHUXXNMZDDUNC-XMMPIXPASA-N	479.580	4.790	0	30	JJAC	
CC(C)(C)OC(=O)CCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	407985653	DUXGLVRYGWZGES-QFIPXVFZSA-N	485.602	4.833	0	30	JJAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N(C)c1nnc(C(F)(F)F)s1	1030952	ZCWNAIKNYAZCCM-UHFFFAOYSA-N	481.930	4.690	0	30	JJAC	
Cc1nn(-c2ccccc2)nc1CNC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C	1034889	JDLQDSIFLGCSCH-UHFFFAOYSA-N	457.481	4.956	0	30	JJAC	
Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	1033016	YUTRRPPQSBBIOC-UHFFFAOYSA-N	450.969	4.558	0	30	JJAC	
O=C1O[C@H]2[C@@H](O[C@@H](c3ccccc3)O[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O	72233127	WATLSAPRIIYIIK-VOXZARHYSA-N	494.543	4.722	0	30	JJAC	
O=S(=O)(Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)c1ccc(-c2ccccn2)s1	8637241	PZDDUDZNEJPDLV-UHFFFAOYSA-N	463.997	4.675	0	30	JJAC	
N=C(NC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(C(F)(F)F)cc1	20230250	ORBIGBKNYKDMPG-UHFFFAOYSA-N	467.369	4.690	0	30	JJAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	95921703	CVHUOBYFXKHVJR-KZRVJXPHSA-N	462.542	4.643	0	30	JJAC	
Cc1nnsc1-c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1C1CC1	1033914	XZWAQUAWTCYLJR-UHFFFAOYSA-N	454.625	4.898	0	30	JJAC	
Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1Sc1nccc(-c2cccnc2)n1	1040635	WAFBPLHCQXNUJO-UHFFFAOYSA-N	491.520	4.759	0	30	JJAC	
O=C(CON=CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(I)cn1	254438497	WNKYBCFRUCCCJV-UHFFFAOYSA-N	499.308	4.567	0	30	JJAC	
COc1cc2c(cc1OC)[C@]1(C)N(CC2)C(NC(=O)c2ccccc2)=NN1c1ccc(Cl)cc1	8636984	NUMWOCWLDXUFRO-AREMUKBSSA-N	476.964	4.609	0	30	JJAC	
O=C(NC(=O)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1)Nc1ccccc1Cl	1037636	KONAXUOWSAVWSQ-UHFFFAOYSA-N	463.342	4.929	0	30	JJAC	
Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCc1ccc(OC(F)(F)F)cc1	1039974	VKGVEHMOLLTOKK-UHFFFAOYSA-N	468.526	4.878	0	30	JJAC	
CCOC(=O)c1cnc(C(F)(F)F)nc1Sc1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1	3129624	PNKFLSUXVSDWNA-UHFFFAOYSA-N	464.256	4.915	0	30	JJAC	
O=C(NN=Cc1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	8763035	LTBWWOAWTUIHOU-UHFFFAOYSA-N	454.754	4.986	0	30	JJAC	
O[C@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc(-c2cc(Cl)cc(Cl)c2)no1	18153355	QQIQISPOBDZSHO-GOSISDBHSA-N	487.309	4.918	0	30	JJAC	
COc1ccc(NC(=O)NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1	1042985	QBCLLJUTLVNWAO-UHFFFAOYSA-N	466.334	4.539	0	30	JJAC	
CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC[C@@]2(C(=O)O)C1	381781233	ZZDFHYVWWKYHTI-XDBZFTIUSA-N	492.572	4.579	0	30	JJAC	
COc1cc(OC)c([C@@H]2CCN(C)C[C@@H]2COC(=O)CO[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(OC)c1	504523253	OVPWFEAXSKLKGA-DGWCAWEPSA-N	491.669	4.768	0	30	JJAC	
CC1(C)CC(C(=O)OCC2CCC(COC(=O)C3CC(C)(C)NC(C)(C)C3)CC2)CC(C)(C)N1	31374009	UNMMDHHDJHWFNS-UHFFFAOYSA-N	478.718	4.993	0	30	JJAC	
O[C@@H](COc1ccc(Cl)c(Cl)c1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1	13463765	SBODRXHINCSCAB-CQSZACIVSA-N	472.825	4.818	0	30	JJAC	
CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	18163463	HZKDKVQXFCVIMX-UHFFFAOYSA-N	455.908	4.779	0	30	JJAC	
CCN(Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	1026932	UBOKKMBJDCRPIR-UHFFFAOYSA-N	468.786	4.883	0	30	JJAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)c1sc2ccccc2c1Cl)Nc1cc(Cl)ccc1Cl	1033857	ITIUTQGUHHEIDK-OAHLLOKOSA-N	496.803	4.831	0	30	JJAC	
COC(=O)[C@H](C=NOCc1c(Cl)cccc1Cl)NC(=O)c1ccc(Cl)cc1Cl	254821429	MUQBVOGZFHGPBF-INIZCTEOSA-N	464.132	4.774	0	30	JJAC	
C[C@]12CC[C@@H]3[C@H]4C[C@]5(OC[C@@H](c6ccc(F)cc6)O5)C(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CO	96327831	UJNFURCJGCRRHM-LCWNJCQTSA-N	468.565	4.539	0	30	JJAC	
CCCC[C@H](C)C(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)[C@H](C)CCCC)S(=O)(=O)O	256665878	ICPLKUBLLCINEJ-KSZLIROESA-N	450.638	4.929	0	30	JJAC	
COc1ccc(SCCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C2CC2)cc1	1033299	YDQSOEXELWBOEH-UHFFFAOYSA-N	458.584	4.826	0	30	JJAC	
COc1cc2c(cc1OC)[C@@]1(C)N(CC2)C(NC(=O)c2ccccc2)=NN1c1ccc(Cl)cc1	8636985	NUMWOCWLDXUFRO-SANMLTNESA-N	476.964	4.609	0	30	JJAC	
COC(Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1)OC	1031623	AHNXPUOYONJKBJ-UHFFFAOYSA-N	452.363	4.846	0	30	JJAC	
N=C(COc1ccc(Cl)cc1Cl)NNC(=O)CC=NOCc1ccc(Cl)cc1Cl	254647231	XCNCRCLCXVJXMV-UHFFFAOYSA-N	478.163	4.870	0	30	JJAC	
COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1C(F)(F)F	1043013	GCKKLVWUBGMWAA-UHFFFAOYSA-N	495.360	4.919	0	30	JJAC	
O=C(Nc1ccc(I)cc1I)c1ccc(Cl)cc1	8648783	SWHIEMPUDDKRGJ-UHFFFAOYSA-N	483.474	4.802	0	30	JJAC	
O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2cccc(Cl)c2)CC1	1081814707	MJZONLQXAVSQQC-UHFFFAOYSA-N	451.998	4.738	0	30	JJAC	
CC(C)(C)OC(=O)N1C(=O)C[C@@H](Cc2ccccc2Br)[C@H]1C(=O)OCc1ccccc1	57990112	COBQPDYSQNUZFD-NQIIRXRSSA-N	488.378	4.887	0	30	JJAC	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	196231675	CVHUOBYFXKHVJR-XXDTVXIHSA-N	462.542	4.643	0	30	JJAC	
CCC[C@@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1	38217838	VFCRKLWBYMDAED-NZQKXSOJSA-N	489.655	4.786	0	30	JJAC	
CC(C)OC(=O)[C@@H](O)CC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CCOc1cccc(C(F)(F)F)c1	238791431	WIECQCCHVYZKLQ-QRJNGAFOSA-N	498.538	4.636	0	30	JJAC	
COc1ccc(CCN(C)C[C@](CCCN)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	199911774	HNJJBIJYPVHPJC-MHZLTWQESA-N	458.643	4.528	0	30	JJAC	
COc1ccc(CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)CC(F)(F)F)cn1	206726551	RCEUSAITHHERAH-UHFFFAOYSA-N	452.454	4.781	0	30	JJAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1	1032404	CSJABPJZJREMGC-UHFFFAOYSA-N	471.483	4.819	0	30	JJAC	
CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F	3138681	YRANRUAXCAXUPY-KRWDZBQOSA-N	453.219	4.796	0	30	JJAC	
CCC(c1ccc(OC[C@@H]2CO2)cc1)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1	79234826	VLVBXHBIJRSJKD-NLDZOOGBSA-N	488.580	4.764	0	30	JJAC	
CN(C(=O)CNC(=O)Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl	26641680	LWAKHSWFKANAFQ-UHFFFAOYSA-N	455.341	4.546	0	30	JJAC	
COc1cc(OC)c([C@@H]2CCN(C)C[C@@H]2COC(=O)CO[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c(OC)c1	504523255	OVPWFEAXSKLKGA-ONIFWJIJSA-N	491.669	4.768	0	30	JJAC	
CC(=O)c1cn(CCC(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc12	1775942388	HEOCRJMHKNTXFK-AQYVVDRMSA-N	457.574	4.565	0	30	JJAC	
CCCN(CCC)C(=O)[C@H](Cc1ccc(OCCCN(CC)CC)cc1)NC(=O)c1ccccc1	31570064	CFSOVIJCTNNVIA-MHZLTWQESA-N	481.681	4.787	0	30	JJAC	in-man
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)n1	1033573	XIXWWOMMVVEKSM-UHFFFAOYSA-N	453.568	4.836	0	30	JJAC	
FC(F)(F)c1cc(NC(=S)N2CCCC[C@@H]2CCN2CCOCC2)cc(C(F)(F)F)c1	20412843	UVXSBFGZBVISCS-QGZVFWFLSA-N	469.495	4.998	0	30	JJAC	
COc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1	100056866	DHAREFMCLBQPOA-GLAVCGJZSA-N	492.568	4.651	0	30	JJAC	
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20223971	UVKFJQGCUCEDJF-UHFFFAOYSA-N	474.719	4.572	0	30	JJAC	
O=[N+]([O-])c1ccc(NN=C(c2cccnc2)c2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1	254569396	OEOODZZHZNHPDW-UHFFFAOYSA-N	466.763	4.830	0	30	JJAC	
CCCCc1c(OC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2)n(-c2ccccc2)c1=O	31274849	RMPOBZVILCTPIS-UHFFFAOYSA-N	456.498	4.919	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@H]1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1	98209768	MYCQIHLHHFMJLM-SOKVYYICSA-N	480.561	4.673	0	30	JJAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)n1	1033580	ZNQZWOJQAQVSLR-UHFFFAOYSA-N	466.350	4.845	0	30	JJAC	
O=c1c(OS(=O)(=O)c2ccc(Br)cc2)c(-c2ccccc2)oc2ccccc12	8626876	IZOVNAGLLDJVQP-UHFFFAOYSA-N	457.301	4.990	0	30	JJAC	
COc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1	8648722	IJRSMEXSLUSHAK-RRPNLBNLSA-N	470.569	4.725	0	30	JJAC	
O=Cc1cccc2c1cnn2[C@@]1(OC(=O)c2cccc3c2cnn3[C@@H]2CCCCO2)CCCCO1	604936619	NYDABGDXAMVZKH-AHWVRZQESA-N	474.517	4.565	0	30	JJAC	
Cn1nc(-c2ccc(S(=O)(=O)N=[S@](C)(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F	20442801	FSZYRYSWTAAQHD-MUUNZHRXSA-N	483.946	4.666	0	30	JJAC	
CC(=O)O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]2COC(C)(C)O[C@H]21	39929471	SOENFNIYAKGMHW-JUDWXZBOSA-N	488.580	4.846	0	30	JJAC	in-vitro
O=C(NCCC1=NNN(C(c2ccccc2)(c2ccccc2)c2ccccc2)N1)OCc1ccccc1	2265378685	XBKKDMXQPGGYCB-UHFFFAOYSA-N	491.595	4.933	0	30	JJAC	
CCCN1C(=O)C(=Cc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2cc(C)ccc21	8431833	IKFWPNXWDLHXNR-UHFFFAOYSA-N	466.497	4.900	0	30	JJAC	
O=C(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)Nc1ccc(F)cc1F	12369347	UGHXYQKVBXCNSW-UHFFFAOYSA-N	478.425	4.744	0	30	JJAC	
Cc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1	8952196	BNYSGZUWMUNZBM-TWJOJJKGSA-N	466.537	4.609	0	30	JJAC	in-vitro
COc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3O2)cc1	100056862	DHAREFMCLBQPOA-RTSBVXMDSA-N	492.568	4.651	0	30	JJAC	
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1)c1ccc(C(F)(F)F)cc1	1044981	LDEUKBGBLPWVHS-UHFFFAOYSA-N	492.447	4.585	0	30	JJAC	
O=c1c(-c2ccccc2)coc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc12	12366825	MSYAWIBTYDYMKQ-UHFFFAOYSA-N	457.301	4.990	0	30	JJAC	
CC(=O)Nc1cc2cc(NC(=O)c3c(-c4c(F)cccc4Cl)noc3C)ccc2oc1=O	1040705	CMLVQDFTKVOUAG-UHFFFAOYSA-N	455.829	4.760	0	30	JJAC	
COc1ccc(NC(=O)[C@@H]2CCCc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1	58647342	LOINGHQGTLQSDN-OAQYLSRUSA-N	454.523	4.694	0	30	JJAC	
CC(C)(C)OC(=O)NCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	70051634	HUGFTODLQPYAOF-AREMUKBSSA-N	468.550	4.673	0	30	JJAC	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	1615773611	HWNJPCHMQDLJRE-IBGZPJMESA-N	494.935	4.563	0	30	JJAC	
COc1ccc([C@@H]2[C@H](OC(C)=O)C(c3ccccc3OCc3ccccc3)=NN2C(C)=O)cc1	8648620	PYFNRSWHCUVQNT-KAYWLYCHSA-N	458.514	4.513	0	30	JJAC	
O=C1O[C@@H]2[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](c3ccccc3)O[C@@H]2[C@@H]1O	253617938	WATLSAPRIIYIIK-RPZAWWRESA-N	494.543	4.722	0	30	JJAC	
CN(C)CCNC(=O)NC[C@@H]1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1	503973447	MARIUIDCPUZLKZ-CSGUBPAMSA-N	476.543	4.569	0	30	JJAC	
Cc1ccc2nc(C(F)(F)F)cc(N3CCN(CCS(=O)(=O)c4ccc(Cl)cc4)CC3)c2c1	19835319	KPHNXIBHKIZNMW-UHFFFAOYSA-N	497.970	4.811	0	30	JJAC	
O=C(CCCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc([N+](=O)[O-])cc21	254346573	AIJSRAVFRQTPOL-UHFFFAOYSA-N	470.696	4.715	0	30	JJAC	
CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	3798938	WMPQMBUXZHMEFZ-YJPJVVPASA-N	459.675	4.821	0	30	JJAC	in-man
CCOC(=O)c1cc2c(NC(=O)c3ccc(OC)cc3)c(C(=O)OCC)sc2nc1C(F)(F)F	12369998	VLGMMZSRASHZSH-UHFFFAOYSA-N	496.463	4.929	0	30	JJAC	
COC(=O)c1sc(Br)c(Br)c1OC(=O)c1ccc(Cl)cc1	1026595	KIBWHCXLNMFWRL-UHFFFAOYSA-N	454.523	4.932	0	30	JJAC	
COc1cc(CCNC(=O)Cc2cccc(Br)c2)ccc1OCc1ccccc1	1045373	ZYMULBXRAAHHPX-UHFFFAOYSA-N	454.364	4.938	0	30	JJAC	
Cn1c(=O)c(-c2ccccc2)c(OS(=O)(=O)c2ccc(Br)cc2)c2ccccc21	2570569	FHSNKMMTPGMVDD-UHFFFAOYSA-N	470.344	4.736	0	30	JJAC	
Nc1cc(COc2c(Cl)cc(C[C@@H](N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1	212866928	XNRZJPQTMQZBCE-GOSISDBHSA-N	472.328	4.917	0	30	JJAC	
C[C@]12CC[C@@H]3[C@H]4C[C@]5(OC[C@H](c6ccc(F)cc6)O5)C(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CO	96327829	UJNFURCJGCRRHM-ULXCIUNISA-N	468.565	4.539	0	30	JJAC	
COc1c([C@@H](O)CCc2ccc(O)cc2)c(OCCN2CCCCC2)c(OC)c2occc12	2007020	LIAPJIQUUKLLDZ-NRFANRHFSA-N	455.551	4.687	0	30	JJAC	in-man
C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O	255272881	VFWGQUZLHBLDFF-OSIIPQMASA-N	486.693	4.578	0	30	JJAC	
COc1cc(Cl)c(NS(=O)(=O)c2cc(Br)c(Br)s2)c(OC)c1	1043657	CPPIXAYHVATBIL-UHFFFAOYSA-N	491.610	4.745	0	30	JJAC	
O=C(CSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1	1324193	FNMAMFARXSOJGR-UHFFFAOYSA-N	451.935	4.768	0	30	JJAC	in-vitro
CSc1nnc(-c2cc(OCC(F)(F)F)nc(OCC(F)(F)F)c2)n1Cc1ccco1	3138436	ZOXJHTNEXMAQJJ-UHFFFAOYSA-N	468.379	4.586	0	30	JJAC	
COC(=O)C1=C(Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CSC1	1038318	NAODLDOCVHUPPH-UHFFFAOYSA-N	454.426	4.782	0	30	JJAC	
O=Cc1ccc2cnn([C@]3(OC(=O)c4ccc5cnn([C@H]6CCCCO6)c5c4)CCCCO3)c2c1	95921572	OZQSFWDPWDVPAG-AOYPEHQESA-N	474.517	4.565	0	30	JJAC	
COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cc(Br)cc1C	1031272	JALSXYCBPNTFRO-UHFFFAOYSA-N	486.160	4.808	0	30	JJAC	
O=C1O[C@@H]2[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](c3ccccc3)O[C@@H]2[C@H]1O	72233129	WATLSAPRIIYIIK-QLWYNGESSA-N	494.543	4.722	0	30	JJAC	
CC(=O)c1ccc(OCc2cccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)c2)cc1	13469256	LDTVSPDXZQNZAR-UHFFFAOYSA-N	483.490	4.844	0	30	JJAC	
CC(C)(C)OC(=O)N1C(=O)C[C@@H](Cc2ccccc2Br)[C@@H]1C(=O)OCc1ccccc1	57990115	COBQPDYSQNUZFD-WIYYLYMNSA-N	488.378	4.887	0	30	JJAC	
CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)C(C)C)c(SC)s2)sc(C)c1C	2156722	IBQMALNJMURWSV-UHFFFAOYSA-N	461.652	4.759	0	30	JJAC	
CCN(CC)CCOc1cc(Br)c(OCCN(CC)CC)cc1Br	69593908	RQPXRXPJIVYPFJ-UHFFFAOYSA-N	466.258	4.653	0	30	JJAC	
CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2NCCCCC(=O)O)ccc1C(=O)O	22056476	ZOMBGPVQRXZSGW-HSZRJFAPSA-N	484.593	4.896	0	30	JJAC	biogenic,in-vitro
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n2n1	1039987	JTBUIMSVRFAXKQ-UHFFFAOYSA-N	465.907	4.661	0	30	JJAC	
CCOC(=O)c1cc(CCCCc2cc(C(=O)OCC)cc(C(=O)OCC)c2)cc(C(=O)OCC)c1	12366743	RJTYYIIZXVRADN-UHFFFAOYSA-N	498.572	4.959	0	30	JJAC	
CC(C)(C)OC(=O)[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1	34997048	WXHRJVASLLUISW-GOTSBHOMSA-N	479.573	4.879	0	30	JJAC	
CN(C(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1c2cc(Br)ccc2OC[C@@H]1CO	3133133	CRXUCUSHMRJHLJ-BTDLBPIBSA-N	460.155	4.962	0	30	JJAC	
CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1C(F)(F)F	1027117	HKMXAIVWUULJOI-UHFFFAOYSA-N	473.860	4.522	0	30	JJAC	in-vitro
C[C@H]1CN(c2ccc(NC(=S)Nc3ccc(N4C[C@@H](C)O[C@H](C)C4)cc3)cc2)C[C@H](C)O1	13658684	ZUUYALVEELLHAA-XLLXOSNRSA-N	454.640	4.723	0	30	JJAC	
CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)c2ccc(OC)cc2)C1	1033913	IWBBPLDKFZKGCZ-UHFFFAOYSA-N	478.570	4.684	0	30	JJAC	
CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1	96327082	JRUUFPWIODPZAU-INIZCTEOSA-N	465.430	4.865	0	30	JJAC	
COc1ccc(OC)c(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(F)(F)F)c1	1043539	QHHCTJFHLFBHRR-OAQYLSRUSA-N	450.482	4.966	0	30	JJAC	
O[C@H](COc1ccc(Br)cc1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1	8616593	OKZSJXYQJTVLKR-KRWDZBQOSA-N	496.858	4.664	0	30	JJAC	
O=[N+]([O-])c1cc([C@H]2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)ccc1Cl	38806637	GMFLPISJHNKSRP-OAQYLSRUSA-N	460.964	4.936	0	30	JJAC	
Clc1ccc(Nc2nc(SCc3ccccc3)nc3nc(N4CCOCC4)ncc23)cc1	1036574	IAVSXFHPYXSNNR-UHFFFAOYSA-N	464.982	4.946	0	30	JJAC	
CN(C)CCNC(=O)NC[C@@H]1CC[C@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1	147710346	MARIUIDCPUZLKZ-YDLSIGKMSA-N	476.543	4.569	0	30	JJAC	
CCCCC(=O)O[C@]1(C(C)=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	38611234	UTBUEROVEKAUST-VADKKIFPSA-N	477.041	4.934	0	30	JJAC	
O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ncnc3ccsc23)CC1	1028403	ZLXNHWLZICQZPT-UHFFFAOYSA-N	492.914	4.512	0	30	JJAC	
O=C(N[C@H](C(=O)O)c1cccc(I)c1)OCC1c2ccccc2-c2ccccc21	382078721	VCGQJLOAKRMAAP-NRFANRHFSA-N	499.304	4.956	0	30	JJAC	
O=Cc1cccc2c1cnn2[C@]1(OC(=O)c2cccc3c2cnn3[C@@H]2CCCCO2)CCCCO1	604936621	NYDABGDXAMVZKH-AZGAKELHSA-N	474.517	4.565	0	30	JJAC	
COc1ccc2c3c1O[C@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@H]([C@@](C)(O)C(C)(C)C)C2	199453128	TWUKPJNGRBWVGE-IUYYAUDJSA-N	481.677	4.717	0	30	JJAC	
CC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc2c(c1)OCO2	1030034	HYMMOJYKFHAZNV-UHFFFAOYSA-N	452.580	4.577	0	30	JJAC	
COc1ccc(C=CC(=O)Nc2ccc(I)c(Cl)c2)c(OC)c1OC	2265279590	COJULQHSSHTMTE-UHFFFAOYSA-N	473.694	4.622	0	30	JJAC	
CCCCc1ccc(NC(=O)N=S2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	12367209	QPZQBIRSYGVWNO-UHFFFAOYSA-N	468.044	4.721	0	30	JJAC	
COc1ccccc1Oc1ccc(N(Cc2ccncc2)S(=O)(=O)CC(F)(F)F)cc1	206632514	DMNLVPCZAQALBK-UHFFFAOYSA-N	452.454	4.781	0	30	JJAC	
Cc1ccc2c(c1)-c1c(c(C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)nn1C)CO2	2265378672	ONLDUTDMBSGLEX-UHFFFAOYSA-N	467.525	4.829	0	30	JJAC	
Cc1ccc(S(=O)(=O)OC[C@]23CCC(=O)C=C2CC[C@@H]2[C@@H]3CC[C@@]3(C)C(=O)CC[C@H]23)cc1	12367685	JSEONXJKSHDLSE-RNOBHQARSA-N	456.604	4.781	0	30	JJAC	
O=[N+]([O-])c1cc([C@@H]2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)ccc1Cl	38806639	GMFLPISJHNKSRP-NRFANRHFSA-N	460.964	4.936	0	30	JJAC	
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCOC(C)(C)C)cc21	208988604	MZHRFHRSYBBMON-UHFFFAOYSA-N	497.340	4.834	0	30	JJAC	
CC(C)C[C@@H](NC(=O)c1ccc(NC[C@H]2C=NC=N2)cc1-c1cccc2ccccc12)C(=O)O	238791265	GLQPGGKLCAXBFL-CJFMBICVSA-N	456.546	4.629	0	30	JJAC	in-vitro
C=CCO[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	113265586	OHCBJQXERNTLKZ-CMPUJJQDSA-N	490.596	4.662	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@@H]1CC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1	98209765	MYCQIHLHHFMJLM-XGCWNURASA-N	480.561	4.673	0	30	JJAC	
CCCC[C@H](C)C(C)(C)OC(=O)C[C@H](C(=O)OC(C)(C)[C@H](C)CCCC)S(=O)(=O)O	256665883	ICPLKUBLLCINEJ-RCCFBDPRSA-N	450.638	4.929	0	30	JJAC	
O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCc2c([nH]c3ccc(F)cc23)C1	1047100	GYZKQFQAEPSXHD-UHFFFAOYSA-N	471.457	4.789	0	30	JJAC	
O=C(CSc1nc2ccccc2s1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	13469222	BWOZMAXLNLOTFB-UHFFFAOYSA-N	472.945	4.804	0	30	JJAC	
COC(=O)[C@@H](C=NOCc1c(Cl)cccc1Cl)NC(=O)c1ccc(Cl)cc1Cl	254821430	MUQBVOGZFHGPBF-MRXNPFEDSA-N	464.132	4.774	0	30	JJAC	
Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1	1046879	HYBOPAWUKQRRIC-UHFFFAOYSA-N	482.418	4.584	0	30	JJAC	
CCOc1ccc(-n2c(=S)[nH]c3c(Br)cc(Br)cc3c2=O)cc1	12368542	JWROQPSDLJBKRC-UHFFFAOYSA-N	456.159	4.972	0	30	JJAC	
COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C=CNc1ccc(F)cc1	2265276354	APXZHFSBUIJRMO-UHFFFAOYSA-N	476.382	4.919	0	30	JJAC	
COC(=O)c1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)ccc1N1CCOCC1	1029356	YBMUDNAKHLMVRP-UHFFFAOYSA-N	490.343	4.832	0	30	JJAC	
Cc1cccc(-c2nc(-c3ccc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)nc3)no2)c1	13469238	SKLOZRSMQHFTTF-UHFFFAOYSA-N	466.467	4.847	0	30	JJAC	
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(CO)=C[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	255223403	KQDIKHGGEUXUOH-JNRFZGABSA-N	486.693	4.954	0	30	JJAC	
C=CC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCN(CC)CC)cc2)cc1	38636727	LXJDZBHLBVBEEY-UHFFFAOYSA-N	497.632	4.774	0	30	JJAC	
O=C1N[C@H]2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2	597691	PXUIZULXJVRBPC-AREMUKBSSA-N	479.068	4.743	0	30	JJAC	in-man
COc1ccc(OC)c(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C(F)(F)F)c1	1043538	QHHCTJFHLFBHRR-NRFANRHFSA-N	450.482	4.966	0	30	JJAC	
O=C(O)c1ccccc1Sc1cc(C(=O)O)c(Sc2ccccc2C(=O)O)cc1C(=O)O	2144094	MYAWLCSCVPWKJM-UHFFFAOYSA-N	470.480	4.782	0	30	JJAC	
CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCN(CC(=O)O)CC(=O)O	111900214	RBHNUKRFJZQQGB-UHFFFAOYSA-N	486.694	4.540	0	30	JJAC	
Cc1nc(-c2ccc(S(=O)(=O)NCc3nc(-c4ccc(C(F)(F)F)cc4)no3)s2)cs1	12340390	ROQGTTFQKAZDDC-UHFFFAOYSA-N	486.522	4.727	0	30	JJAC	
CCCCn1c(=O)c(/N=N/c2cc(Cl)cc(S(=O)(=O)O)c2O)c(O)c2ccccc21	111860461	CDBCJUOSCZAERS-QURGRASLSA-N	451.888	4.528	0	30	JJAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)NC1CCN(Cc2ccccc2)CC1	8618236	NNTFCTBZVUVGPR-UHFFFAOYSA-N	489.062	4.937	0	30	JJAC	
CCCC[Sn](CCCC)(SCCOC(C)=O)SCCOC(C)=O	195914890	XCXPJDWGCJETNF-UHFFFAOYSA-L	471.273	4.621	0	30	JJAC	
COC(Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1)OC	1031788	CLRPUQJAVJLEJG-UHFFFAOYSA-N	467.378	4.602	0	30	JJAC	
O=Cc1ccc2cnn([C@@]3(OC(=O)c4ccc5cnn([C@H]6CCCCO6)c5c4)CCCCO3)c2c1	95921573	OZQSFWDPWDVPAG-RSXGOPAZSA-N	474.517	4.565	0	30	JJAC	
O=C(N[C@@H](C(=O)O)c1cccc(I)c1)OCC1c2ccccc2-c2ccccc21	382078729	VCGQJLOAKRMAAP-OAQYLSRUSA-N	499.304	4.956	0	30	JJAC	
COc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C(C)C)cc(OC)c1OC	38806930	UPNZIXFVLUFFLP-XMMPIXPASA-N	478.545	4.898	0	30	JJAC	
COCCn1cc(C(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2cc(Cl)ccc21	1775972064	UGVSLYPVJUXITP-XGAFWQRZSA-N	480.008	4.886	0	30	JJAC	
COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)CSC1	13657758	JQZJBCTZEYCSBI-UHFFFAOYSA-N	492.928	4.745	0	30	JJAC	
CC[C@@H](OC(=O)c1ccc(N)cc1)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	32130022	OKOKUMWBHLCDMO-HHHXNRCGSA-N	458.602	4.913	0	30	JJAC	
CCOC(=O)C1=CN(c2ccccc2)C(=S)C12N(Cc1ccccc1)CCN2Cc1ccccc1	223728129	SEHBXTHQARIDTO-UHFFFAOYSA-N	483.637	4.995	0	30	JJAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCC(NC(=O)c2ccccc2)CC1	1030328	YIIYTZDHJPOSOK-UHFFFAOYSA-N	458.345	4.991	0	30	JJAC	
COc1ccc2nc(-c3cc4ccc(NS(=O)(=O)c5ccccc5)cc4oc3=O)sc2c1	38636079	ANCBQOCCNJLKDZ-UHFFFAOYSA-N	464.524	4.879	0	30	JJAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	95921467	CVHUOBYFXKHVJR-NUFRCSJQSA-N	462.542	4.643	0	30	JJAC	
CCOC(=O)c1cc(Sc2ccccc2NC(=O)c2cccs2)cc(C(=O)OCC)n1	3138424	MKRDBEWLEMAFRJ-UHFFFAOYSA-N	456.545	4.900	0	30	JJAC	
CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)c(Cl)c3)c2c1	139839180	QLXVZAXTUBLQJW-UHFFFAOYSA-N	468.406	4.950	0	30	JJAC	
O=C(NC1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2)N1C(=O)c1ccccc1)c1ccccc1	8637063	BYLLXMCWSKPEOZ-AREMUKBSSA-N	474.520	4.685	0	30	JJAC	
OCCN1CCN(CCC[C@@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1	19367492	BJWAPFORUPUXRJ-GOSISDBHSA-N	454.533	4.831	0	30	JJAC	in-man
CO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN2CC[C@H](OCc3ccccc3)[C@H]12	96327368	FYCKFLZKONCLJQ-ATAZIPLOSA-N	473.613	4.846	0	30	JJAC	
CCCS(=O)(=O)c1cscc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1	1038543	RGRODCRJTHMKGN-UHFFFAOYSA-N	463.528	4.665	0	30	JJAC	
COc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(OCc3ccccc3)cc2)cc1	1324234	BHDNTCNRZQRYNY-UHFFFAOYSA-N	460.559	4.894	0	30	JJAC	
CCOc1nc2ccc(N(C(=O)CC)[C@H](C)CN3CCN(CCc4ccccc4)CC3)cc2s1	33874465	DWWOORRNAUQOPF-OAQYLSRUSA-N	480.678	4.687	0	30	JJAC	
COC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCOCC1	1029363	PMNLTZROEQWZCQ-UHFFFAOYSA-N	476.373	4.600	0	30	JJAC	
COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1CC=NOCc1ccc(Cl)c(Cl)c1	254835569	FGIBWDGXHFPBLG-UHFFFAOYSA-N	489.311	4.731	0	30	JJAC	
O=C(CCC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1)OCC(=O)c1ccc(C(F)(F)F)cc1	12368154	ZQRPMBKPWXNMPT-UHFFFAOYSA-N	490.352	4.656	0	30	JJAC	
C[C@]12C[C@H](N3CCCCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](N3CCCCC3)C[C@@H]12	87492722	SMEIBKQQBOLIMJ-WJZVUUHWSA-N	458.731	4.680	0	30	JJAC	
CCOC(=O)[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCC(=O)OC)C1	95827125	IEGZAMNMNIJBBM-XQEAWLLQSA-N	476.654	4.564	0	30	JJAC	
Cc1c(Cl)cccc1S(=O)(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1	1035896	KLRGEZJSYRDEGF-UHFFFAOYSA-N	456.420	4.813	0	30	JJAC	
CCOC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1	1037245	RQMWHSIXJAGYKG-UHFFFAOYSA-N	456.486	4.673	0	30	JJAC	
O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)CCSc1ccc(C(F)(F)F)cn1	1039450	UCRZHBVQWKCDFA-UHFFFAOYSA-N	476.489	4.813	0	30	JJAC	
COc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1OC	1044605	KELJTAACOIUPCQ-UHFFFAOYSA-N	471.922	4.875	0	30	JJAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2)cc1	1035281	IRZPBKQNDLLEMA-UHFFFAOYSA-N	452.319	4.940	0	30	JJAC	
CC(=O)c1cn(CCC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc12	1775942394	HUHUXXNMZDDUNC-DEOSSOPVSA-N	479.580	4.790	0	30	JJAC	
COc1cc(OC)c([C@@H]2CCN(C)C[C@@H]2COC(=O)CO[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(OC)c1	504523256	OVPWFEAXSKLKGA-VQPDEGQRSA-N	491.669	4.768	0	30	JJAC	
CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](OC(=O)CC)C[C@@]2(C)[C@@H]3C[C@@H](C)[C@]2(O)C(C)=O)C1	253497996	YJYLQXDFTWLVQZ-HLBWGLDQSA-N	476.654	4.849	0	30	JJAC	
CCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(Cl)n3n2)CC1	1565503843	WVCYCMBJMFQEMA-UHFFFAOYSA-N	461.349	4.509	0	30	JJAC	
O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1	1038730	XJCSYWYPHUIOJY-UHFFFAOYSA-N	486.562	4.658	0	30	JJAC	
COc1ccc(NC(=O)[C@H]2CCCc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1	58647344	LOINGHQGTLQSDN-NRFANRHFSA-N	454.523	4.694	0	30	JJAC	
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)CC1(C(=O)O)CCCC1	3806120	ZUMPSVPHCDJCMD-UHFFFAOYSA-N	461.566	4.698	0	30	JJAC	in-man
O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)Nc1ccc(OC(F)(F)F)cc1	59595159	AANPLRZHGPQSPH-UHFFFAOYSA-N	470.904	4.609	0	30	JJAC	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	20421512	LHJKZGXXMXGQGL-UHFFFAOYSA-N	460.521	4.801	0	30	JJAC	
CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](OC(=O)CC)C[C@]2(C)[C@H]3C[C@@H](C)[C@]2(O)C(C)=O)C1	253497998	YJYLQXDFTWLVQZ-QRNRPBNESA-N	476.654	4.849	0	30	JJAC	
CCC(c1ccc(OC[C@@H]2CO2)cc1)(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1	79234823	VLVBXHBIJRSJKD-MPFGFTFXSA-N	488.580	4.764	0	30	JJAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	95921466	CVHUOBYFXKHVJR-WEHOJLIUSA-N	462.542	4.643	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@@H]1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1	98209767	MYCQIHLHHFMJLM-CRYYWNKWSA-N	480.561	4.673	0	30	JJAC	
Cc1cc2ncc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4Cl)n3)c(C)n2n1	1038322	FGPZQDXYFRUMSO-UHFFFAOYSA-N	459.362	4.841	0	30	JJAC	
COC(=O)C(=NOC(=O)Nc1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl	254318708	HHSNQUTZGQDGHC-UHFFFAOYSA-N	469.725	4.898	0	30	JJAC	
COC(=O)C(=CNc1ccc(Br)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1	2265279542	MAQRJWYXGBTDKF-UHFFFAOYSA-N	452.370	4.647	0	30	JJAC	
Cc1ccccc1NC(=O)C(C)(C)NC(=O)c1cccc(N2C(=O)CS[C@@H]2c2ccccc2)c1	982138	WLKFZYUYLWSTGA-RUZDIDTESA-N	473.598	4.921	0	30	JJAC	
O=S(=O)(NCCCl)c1ccc(/N=N/c2ccc(NCCO)c3ccccc23)c(Cl)c1	111421309	ZFEWUEDSAGGNJB-OCEACIFDSA-N	467.378	4.830	0	30	JJAC	
O=C(CN(Cc1ccc(F)cc1)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1	1365570	VDPFKRKGPCSHRZ-UHFFFAOYSA-N	455.555	4.537	0	30	JJAC	
CSc1nc2cc(-c3ccc(Cl)cc3)nn2c(N)c1S(=O)(=O)c1ccc(Cl)cc1	1037586	STRLHAPBIOVZNE-UHFFFAOYSA-N	465.387	4.840	0	30	JJAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl	1033848	DOOOABGFVFRLQR-INIZCTEOSA-N	490.174	4.661	0	30	JJAC	
Sc1nnc(CCCSCCCc2nnc(S)n2-c2ccccc2)n1-c1ccccc1	38654654	RFBFWVSTNUOTMX-UHFFFAOYSA-N	468.677	4.724	0	30	JJAC	
COC(=O)/C(=C(/C)N[C@H](C)C1CCN(CC(F)(F)F)CC1)c1ccccc1Br	1772768895	RFLWHONNOBSYCY-JGTOSJCVSA-N	463.338	4.606	0	30	JJAC	
FC(F)(F)c1cc(NC(=S)N2CCCC[C@H]2CCN2CCOCC2)cc(C(F)(F)F)c1	20412847	UVXSBFGZBVISCS-KRWDZBQOSA-N	469.495	4.998	0	30	JJAC	
Cc1cccc(C(=O)Oc2ccccc2[C@@H]2C[C@@]3(C)CC(=O)N[C@@H]3N2C(=O)c2cccc(C)c2)c1	33694627	XZKOEUALMWFWAJ-QKZGOTKPSA-N	468.553	4.962	0	30	JJAC	
CON(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21	888086577	JYCRVLXOMZRUPV-AREMUKBSSA-N	469.541	4.638	0	30	JJAC	
COc1ccc(-n2ncc(C(=O)N3CCN(C4c5ccccc5-c5ccccc54)CC3)c2C)cc1	19835160	VYWBJAJEPKYLGR-UHFFFAOYSA-N	464.569	4.717	0	30	JJAC	
COc1ccc([C@H]2[C@@H](OC(C)=O)C(c3ccccc3OCc3ccccc3)=NN2C(C)=O)cc1	1041093	PYFNRSWHCUVQNT-SVBPBHIXSA-N	458.514	4.513	0	30	JJAC	
CC(C)CCC[C@H](C)COC(=O)C[C@@H](C(=O)OC[C@H](C)CCCC(C)C)S(=O)(=O)O	606560837	LGGAPGPXCFVHJS-ZCNNSNEGSA-N	450.638	4.644	0	30	JJAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1	1033582	ASMNIDORQILGQG-UHFFFAOYSA-N	465.457	4.557	0	30	JJAC	
CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1	1027834	IBLAJYFADFBLHI-UHFFFAOYSA-N	485.824	4.663	0	30	JJAC	
C[C@]12C[C@H](N3CCCCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](N1CCCCC1)[C@@H]2O	118912973	SMEIBKQQBOLIMJ-ICGWREDKSA-N	458.731	4.680	0	30	JJAC	
O=C(NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)C1CCCCC1	1036999	HJXMFPVXGXDYMC-UHFFFAOYSA-N	486.478	4.574	0	30	JJAC	
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CCCNC(=O)OC(C)(C)C)C(=O)O	307231200	BQYJGTKBQHBSDE-JOCHJYFZSA-N	468.550	4.625	0	30	JJAC	
Cc1nc(Nc2ncc(/C=C/c3ccc(Cl)c4[nH]ccc34)s2)cc(N2CCNCC2)n1	71261355	NPVYKVJQQCCWPR-DUXPYHPUSA-N	451.987	4.700	0	30	JJAC	
Cc1ccccc1C(=O)Nc1nc2c(Br)cc(Br)cc2c(=O)s1	1029613	NWLIZUIAJMUTDO-UHFFFAOYSA-N	454.143	4.742	0	30	JJAC	
CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@H](OC(=O)CC)C[C@@]2(C)[C@H]3C[C@@H](C)[C@]2(O)C(C)=O)C1	253497997	YJYLQXDFTWLVQZ-PIAAJLMPSA-N	476.654	4.849	0	30	JJAC	
CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@H](O)COCc2ccccc2)cc1F	390806799	KWAOMOJZTHPLNO-HNNXBMFYSA-N	469.351	4.925	0	30	JJAC	
Cn1c(=O)c2c(nc(Oc3ccc4ccccc4c3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	1035288	DSVNHUNTSPZNFV-UHFFFAOYSA-N	481.339	4.734	0	30	JJAC	
COC(=O)[C@H](C=NOCc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl	254513361	BEXIFVOBLOCMIJ-INIZCTEOSA-N	464.132	4.774	0	30	JJAC	
O[C@@H](CSc1nnc(C(O)(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)C(F)(F)F	8649551	NVMJAJMTMLXXBI-FQEVSTJZSA-N	489.494	4.706	0	30	JJAC	
Cc1oc([C@H](Nc2c(Nc3cccc(C(=O)N4CCCC4)c3O)c(=O)c2=O)C(C)C)cc1C(C)C	100182562	FNLMRSJABFNGNQ-OAQYLSRUSA-N	479.577	4.802	0	30	JJAC	
COc1ccc2c3c1O[C@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@@](C)(O)C(C)(C)C)C2	199453154	TWUKPJNGRBWVGE-BAIJQQJPSA-N	481.677	4.717	0	30	JJAC	
Cc1cc(Br)ccc1NC(=O)[C@@H](C)Oc1ccc(I)cc1	1042254	CSLIRKPFGZPKBH-LLVKDONJSA-N	460.109	4.768	0	30	JJAC	
CCCC[Sn](I)(I)CCCC	195764230	HLATYLIVBMECMN-UHFFFAOYSA-L	486.751	4.899	0	30	JJAC	
O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc(Cl)sc1Cl	1030492	FNPMFWKHAGENRY-UHFFFAOYSA-N	461.314	4.711	0	30	JJAC	
O=C(NN=Cc1c[nH]nc1-c1ccc(F)cc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	254493584	WCVCNZYFLDUWOI-UHFFFAOYSA-N	494.880	4.650	0	30	JJAC	
COCOc1ccc(-c2oc3c(CC=C(C)C)c(OCOC)cc(O)c3c(=O)c2OCOC)cc1	65739952	PEZYJMSUFWJXLX-UHFFFAOYSA-N	486.517	4.622	0	30	JJAC	in-vitro
CCN(S(=O)(=O)c1cc(Cl)sc1Cl)S(=O)(=O)c1cc(Cl)sc1Cl	1024281	MFPGUTJUVZGXMF-UHFFFAOYSA-N	475.249	4.823	0	30	JJAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3C(C)(C)C)cc2)n1	1033581	WTIJGRPXWBBNRK-UHFFFAOYSA-N	453.568	4.836	0	30	JJAC	
CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)C(=O)OCC	2160889	JCKUPWXBEPMRBM-UHFFFAOYSA-N	462.468	4.690	0	30	JJAC	
Cc1cnc(O)c2c(Nc3ccc(Oc4ccccc4)cc3)nc(NC3CCN(C)CC3)nc12	575440443	LNFIRGDEEIMGEM-UHFFFAOYSA-N	456.550	5.081	0	30	JJAC	
NCCCCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C\C=C\c3ccccc3)C=CC1=C2	953075817	WKOVAQSPUQXQAP-FVPAAFGUSA-N	490.407	4.926	0	30	JJAC	
O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N(Cc1ccccn1)Cc1ccccn1	8649528	RAHZQWUIOGJCHR-UHFFFAOYSA-N	480.493	4.603	0	30	JJAC	
COc1ccc(Br)c(C(=O)Nc2ccc(I)cc2Cl)c1	1045896	PHBIKRGOEMZKNC-UHFFFAOYSA-N	466.500	4.968	0	30	JJAC	
COc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1	254874550	OEPWEVGDGNZUQG-UHFFFAOYSA-N	483.899	4.802	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958742378	ZLCGXIUJERIDDO-HXOBKFHXSA-N	480.561	4.625	0	30	JJAC	
O=Cc1ccc2cnn([C@@]3(OC(=O)c4ccc5cnn([C@@H]6CCCCO6)c5c4)CCCCO3)c2c1	95921571	OZQSFWDPWDVPAG-AHWVRZQESA-N	474.517	4.565	0	30	JJAC	
Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccc(C(F)(F)F)cc1	1039995	FIDDGHXFVYLWIV-UHFFFAOYSA-N	480.537	4.681	0	30	JJAC	
COc1ccc([C@H]2[C@H](OC(C)=O)C(c3ccccc3OCc3ccccc3)=NN2C(C)=O)cc1	8648621	PYFNRSWHCUVQNT-RRPNLBNLSA-N	458.514	4.513	0	30	JJAC	
O=S(=O)(c1ccc(Cl)cc1)N(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1	1024284	GLBRVWPEPOUTQW-UHFFFAOYSA-N	462.401	4.635	0	30	JJAC	
COc1cc(CC(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O	13836608	YWXORMONENMNDV-NRFANRHFSA-N	469.622	4.805	0	30	JJAC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1	18190105	CRXQFYLEEFVWPP-UHFFFAOYSA-N	468.838	4.819	0	30	JJAC	
COc1ccc(C(C)(C)NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cc1	84757657	NAGKTIAFDQEFJI-DPMIIFTQSA-N	464.650	4.960	0	30	JJAC	in-man
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc(OC)cc(C(F)(F)F)c2)cc1	1048185	KISOHZKICHXYJK-UHFFFAOYSA-N	458.502	4.777	0	30	JJAC	
FC(F)(F)c1cccc(NC(=S)NCCNC(=S)Nc2cccc(C(F)(F)F)c2)c1	8648742	VHWKHJXNCQONHZ-UHFFFAOYSA-N	466.476	4.997	0	30	JJAC	
Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccnc1Oc1ncnc2cc(Cl)ccc12	1033608	FDMMJMYTFYUXIO-UHFFFAOYSA-N	457.881	4.612	0	30	JJAC	
CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)/C=C\C(=O)O	111903711	XKOTZLQWWQQTLQ-HNENSFHCSA-N	467.695	4.711	0	30	JJAC	
CC(C)CCC[C@H](C)COC(=O)C[C@H](C(=O)OC[C@H](C)CCCC(C)C)S(=O)(=O)O	606560833	LGGAPGPXCFVHJS-XUVXKRRUSA-N	450.638	4.644	0	30	JJAC	
C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CC[C@H](C)[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@H]1O	101431652	LVMPLQKNIYZDKM-TXWWPWRGSA-N	493.754	4.968	0	30	JJAC	
Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1B(O)OC(C)(C)C(C)(C)O	2265362225	MAZRKHSLOFXLPO-UHFFFAOYSA-N	482.433	4.594	0	30	JJAC	
O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)N1CCN(c2cccc(Cl)c2)CC1	888105010	ULSAIIXNHRGQJC-UHFFFAOYSA-N	466.025	4.985	0	30	JJAC	
O=C(N[C@@H](CC(=O)O[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2)C(=O)O)OCC1c2ccccc2-c2ccccc21	2265364074	VLMHFLIBCSCIRT-UKEYTBSISA-N	489.568	4.880	0	30	JJAC	
FC(F)(F)c1ccnc(N2CCCN(c3ncnc4scc(-c5ccccc5)c34)CC2)n1	1048476	WPVKKNVCPNSQGR-UHFFFAOYSA-N	456.497	4.884	0	30	JJAC	
COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc(OC)c1OC	6716391	FGUYNCHKIOFPMS-UHFFFAOYSA-N	459.428	4.888	0	30	JJAC	
Cc1cc(Cl)cc2c(=O)n(C)c(-c3cc(Br)nn3-c3ncccc3Cl)nc12	34245765	QTUSYELSINABSI-UHFFFAOYSA-N	465.138	4.559	0	30	JJAC	
COc1ccc([C@@H]2[C@@H](OC(C)=O)C(c3ccccc3OCc3ccccc3)=NN2C(C)=O)cc1	1041095	PYFNRSWHCUVQNT-SXOMAYOGSA-N	458.514	4.513	0	30	JJAC	
CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c2c1CCCC2=O	1038503	ZQGQTXQSJOTGHJ-UHFFFAOYSA-N	459.010	4.663	0	30	JJAC	
O=S(=O)(CCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1038050	ZUNASPYXMJBAJE-UHFFFAOYSA-N	490.455	4.720	0	30	JJAC	
CC[C@H](OC(=O)c1ccc(N)cc1)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	32130024	OKOKUMWBHLCDMO-MHZLTWQESA-N	458.602	4.913	0	30	JJAC	
COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(C)cc3C)nnc12	68914372	FUAIGVIPHIXWQN-UHFFFAOYSA-N	484.581	4.693	0	30	JJAC	
O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1ccc(OC(F)(F)F)cc1	35601086	RCZQPIIHUPTOGD-UHFFFAOYSA-N	455.889	4.853	0	30	JJAC	
Cn1nc(-c2ccc(S(=O)(=O)N=[S@@](C)(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F	12367031	FSZYRYSWTAAQHD-NDEPHWFRSA-N	483.946	4.666	0	30	JJAC	
COc1ccccc1NC(=S)NCC1CCC(CNC(=S)Nc2ccccc2OC)CC1	13658931	MZDCXETXVYXCKM-UHFFFAOYSA-N	472.680	4.783	0	30	JJAC	
Cc1ccc(NC(=O)Nc2ccc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2)cc1	13469245	HBWQCOQIGFAXPC-UHFFFAOYSA-N	456.472	4.774	0	30	JJAC	
CC(C)CCCCCC(=O)N(CCC(=O)O)CCN(CCC(=O)O)C(=O)CCCCCC(C)C	142617741	MUIQXLZJTICNNI-UHFFFAOYSA-N	484.678	4.806	0	30	JJAC	
COc1ccc(CCN(C)C[C@@](CCCN)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	199911750	HNJJBIJYPVHPJC-HHHXNRCGSA-N	458.643	4.528	0	30	JJAC	
Cc1ccc(S(=O)(=O)CCN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)cc1	538478	FFZOBTGTWSRRMB-UHFFFAOYSA-N	487.408	4.960	0	30	JJAC	in-man
COC(=O)c1nn(-c2ccccc2)c(Cl)c1C=NOC(=O)c1ccc(Cl)c(Cl)c1	254743245	VKUHSTJHNDANEH-UHFFFAOYSA-N	452.681	4.810	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@H]1C[C@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	1535642252	CFAQJBOBBOKONI-QZTJIDSGSA-N	480.561	4.625	0	30	JJAC	
C[C@]12CC[C@@H]3[C@H]4C[C@@]5(OC[C@H](c6ccc(F)cc6)O5)C(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CO	96327828	UJNFURCJGCRRHM-MBXAAISQSA-N	468.565	4.539	0	30	JJAC	
O=S(=O)(CCSc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1	2148035	QTMRLKHUBXERET-UHFFFAOYSA-N	474.050	4.768	0	30	JJAC	
COC(=O)c1csc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1	687811302	UGXVSAUACQKMJE-HXUWFJFHSA-N	451.500	4.589	0	30	JJAC	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1F	1024289	WONCOOIUUIHDPP-UHFFFAOYSA-N	481.998	4.718	0	30	JJAC	
C[C@]12C[C@H](N3CCCCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](N1CCCCC1)[C@H]2O	87492723	SMEIBKQQBOLIMJ-KPGRSMDWSA-N	458.731	4.680	0	30	JJAC	
CCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)CC1	1033533	FJWFZVMPXKCFAI-UHFFFAOYSA-N	466.409	4.951	0	30	JJAC	
CCOP(OCC)Oc1nc(OP(OCC)OCC)nc(OP(OCC)OCC)n1	219090831	JTBKETXQULYXGI-UHFFFAOYSA-N	489.339	4.908	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	958742380	ZLCGXIUJERIDDO-UZUQRXQVSA-N	480.561	4.625	0	30	JJAC	
CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@H]1/N=N/c1cc(C(=O)c2ccccc2C(=O)O)ccc1O	111897170	KBASIMBCNGBIEV-CWHMERMBSA-N	476.876	4.850	0	30	JJAC	
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19835195	LFZCCEOVTKNCPY-UHFFFAOYSA-N	473.623	4.886	0	30	JJAC	
CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCN(C(=O)OCC)C2	1036131	KYDMDGWBGRXHBP-UHFFFAOYSA-N	451.932	4.737	0	30	JJAC	
O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Oc1cccc(C(F)(F)F)c1	22925037	GNESXQMYZWVQKE-XMMPIXPASA-N	456.508	4.810	0	30	JJAC	
CC[C@@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1	607681	WSTGQGOLZDAWND-CWTRNNRKSA-N	492.471	4.963	0	30	JJAC	in-man
Cc1ccccc1C(=O)N[C@H](c1ccncc1)[C@H](NC(=O)c1ccccc1C)c1ccncc1	1999505	XOCZGIFMFBFPGQ-CLJLJLNGSA-N	450.542	4.736	0	30	JJAC	in-man
CCCNC(=O)c1cc(NC(=O)CSCC)ccc1N1CCC(Cc2ccccc2)CC1	1536221942	OGVQQOCYIVPRMT-UHFFFAOYSA-N	453.652	4.977	0	30	JJAC	
O=C1O[C@H]2[C@@H](O[C@@H](c3ccccc3)O[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1O	253617939	WATLSAPRIIYIIK-ULWBFFEXSA-N	494.543	4.722	0	30	JJAC	
Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ncc(C(F)(F)F)cc1Cl	1035780	WTUVUTCWMBQJIA-UHFFFAOYSA-N	462.284	4.934	0	30	JJAC	
C[C@]12C[C@H](N3CCCCC3)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](N1CCCCC1)[C@@H]2O	118912972	SMEIBKQQBOLIMJ-HVDDWOPDSA-N	458.731	4.680	0	30	JJAC	
CCCC[C@H](C)C(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)[C@@H](C)CCCC)S(=O)(=O)O	33605097	ICPLKUBLLCINEJ-BZSNNMDCSA-N	450.638	4.929	0	30	JJAC	
COc1ccc(COc2ccc(C=CS(=O)(=O)NCc3ccc(F)cc3)cc2OC)cc1	2265279349	DLZVXGCVUMSTSY-UHFFFAOYSA-N	457.523	4.512	0	30	JJAC	
O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	1024302	PRVYFMGNPGVVQD-UHFFFAOYSA-N	456.372	4.573	0	30	JJAC	
CN(C)c1ccc(NC(=O)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	33883022	ZWNGUUDUVDOKPH-UHFFFAOYSA-N	456.634	4.879	0	30	JJAC	
CCOC(=O)c1c(NC(=S)N2CCCc3ccccc32)sc2c1CCN(C(=O)OCC)C2	1036145	OGODQNJWTCEMBW-UHFFFAOYSA-N	473.620	4.589	0	30	JJAC	
O=S(=O)(NCc1csc2ccc(Cl)cc12)c1cc(S(=O)(=O)c2ccccc2)cs1	12340453	MMMCHQRHQOEXDP-UHFFFAOYSA-N	484.045	4.928	0	30	JJAC	
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1	18125388	WMCIWMUWTBTJEB-UHFFFAOYSA-N	450.848	4.680	0	30	JJAC	
COc1cccc(CNS(=O)(=O)C=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)c1	2265279417	XEOLIZHKFCRSNQ-UHFFFAOYSA-N	457.523	4.512	0	30	JJAC	
CC(C)(C)OC(=O)NC[C@@H]1C[C@H](C(=O)O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	1535642251	CFAQJBOBBOKONI-MSOLQXFVSA-N	480.561	4.625	0	30	JJAC	
COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)nc12	18141327	ZNDWJEGTZMZNMV-UHFFFAOYSA-N	482.459	4.595	0	30	JJAC	
COc1ccc(Cc2nnc(SCC(=O)c3ccccc3)n2-c2ccc(F)cc2)cc1OC	1033395	AQGQFRICTKBFDD-UHFFFAOYSA-N	463.534	4.989	0	30	JJAC	
CCOC(=O)c1cnn(-c2ccc(Cc3ccc(-n4ncc(C(=O)OCC)c4C)cc3)cc2)c1C	1046901	APIRIORKVDUBND-UHFFFAOYSA-N	472.545	4.619	0	30	JJAC	
O=C(COC(=O)c1cc(Cl)ccc1I)c1ccc(Br)cc1	1043750	YTTZMURUDNUVFK-UHFFFAOYSA-N	479.495	4.747	0	30	JJAC	
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccc(Cl)cc1	1044995	ADHPCFQYADEILV-UHFFFAOYSA-N	490.912	4.960	0	30	JJAC	
CC(C)C[C@@H](NC(=O)c1ccc(NC[C@@H]2C=NC=N2)cc1-c1cccc2ccccc12)C(=O)O	238791264	GLQPGGKLCAXBFL-NBGIEHNGSA-N	456.546	4.629	0	30	JJAC	in-vitro
Cn1nc(-c2ccc(-c3ccn(S(=O)(=O)c4ccc(Cl)cc4)n3)s2)cc1C(F)(F)F	1038077	NPSRDWQWMMPSKG-UHFFFAOYSA-N	472.901	4.921	0	30	JJAC	
O[C@@H](COc1ccc(Br)cc1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1	8616590	OKZSJXYQJTVLKR-QGZVFWFLSA-N	496.858	4.664	0	30	JJAC	
Cc1ccc(S(=O)(=O)NC(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1	1046657	YSPWNAFSOAMGSQ-UHFFFAOYSA-N	452.410	4.678	0	30	JJAC	
COc1cc2c(cc1S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3)cc1)CCN(C)CC2	34582095	HIBWHHQXUSKNOV-UHFFFAOYSA-N	472.006	4.791	0	30	JJAC	
O=S(=O)(c1cccc(C(F)(F)F)c1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1	1026769	MBVKEQJONZLOMX-UHFFFAOYSA-N	453.413	4.969	0	30	JJAC	
O=Cc1cccc2c1cnn2[C@@]1(OC(=O)c2cccc3c2cnn3[C@H]2CCCCO2)CCCCO1	604936622	NYDABGDXAMVZKH-RSXGOPAZSA-N	474.517	4.565	0	30	JJAC	
O=C(CCn1c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc21)c1ccco1	22463197	HMTJIKVWJRSKMY-UXBLZVDNSA-N	454.574	4.733	0	30	JJAC	in-man
FC(F)(F)c1ccnc(N2CCCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)n1	1023584	YLOMVRIFMKRMJR-UHFFFAOYSA-N	450.317	4.711	0	30	JJAC	
CC(C)S(=O)(=O)c1csc(NC(=O)N=[S@](C)(=O)c2ccc(Cl)cc2)c1Cl	100218430	LFNOXKPTOISHQS-RUZDIDTESA-N	455.410	4.926	0	30	JJAC	
COc1ccc([C@@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1	8648721	IJRSMEXSLUSHAK-KAYWLYCHSA-N	470.569	4.725	0	30	JJAC	
CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCC(=O)OC)C1	59763393	JSTLLHLKEQTGOF-MKJFDHOESA-N	492.653	4.926	0	30	JJAC	
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21	575346718	DTGZHCFJNDAHEN-QBZXIGGISA-N	466.622	4.640	0	30	JJAC	
COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3O2)cc1	100056865	DHAREFMCLBQPOA-VRZSYJHESA-N	492.568	4.651	0	30	JJAC	
CC(C)CCC[C@H](C)COC(=O)C[C@H](C(=O)OC[C@@H](C)CCCC(C)C)S(=O)(=O)O	31362661	LGGAPGPXCFVHJS-SLFFLAALSA-N	450.638	4.644	0	30	JJAC	
C[C@H]1CN(c2ccc(NC(=S)Nc3ccc(N4C[C@H](C)O[C@H](C)C4)cc3)cc2)C[C@@H](C)O1	13658680	ZUUYALVEELLHAA-FGYAAKKASA-N	454.640	4.723	0	30	JJAC	
O[C@H](CSc1nnc(C(O)(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)C(F)(F)F	8649553	NVMJAJMTMLXXBI-HXUWFJFHSA-N	489.494	4.706	0	30	JJAC	
COc1cc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(-c3ccccc3)c(=O)c2cc1OC	1030458	WMISRCHCPKTYQT-UHFFFAOYSA-N	499.951	4.926	0	30	JJAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1	1037856	LVPMVURXDFYOAE-UHFFFAOYSA-N	473.765	4.814	0	30	JJAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	32107134	CVHUOBYFXKHVJR-PZIBSJIKSA-N	462.542	4.643	0	30	JJAC	in-vitro
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)Oc1ccc(Cl)cc1	1040075	PMSHYNMPKSNCND-UHFFFAOYSA-N	454.331	4.773	0	30	JJAC	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](N5CCCCC5)C[C@@]43C)[C@@H]1C[C@H](N1CCCCC1)C2=O	96332025	KUCISTFXMDQUHG-BJVUPQECSA-N	456.715	4.888	0	30	JJAC	
C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	100073960	BEFZAMRWPCMWFJ-QJKGZULSSA-N	477.667	4.876	0	30	JJAC	in-vitro
CC(C)c1cc(-c2nnc(O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1O	2242137781	CPMBELNSUCVCNT-UHFFFAOYSA-N	461.566	4.519	0	30	JJAC	
O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Oc1cccc(C(F)(F)F)c1	22925040	GNESXQMYZWVQKE-DEOSSOPVSA-N	456.508	4.810	0	30	JJAC	
COc1ccccc1Oc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1	591610	GJWZEUKWBMFOAA-UHFFFAOYSA-N	452.454	4.781	0	30	JJAC	in-vitro
COc1ccc([C@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1	12367897	IJRSMEXSLUSHAK-SXOMAYOGSA-N	470.569	4.725	0	30	JJAC	
COc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1NC(=O)/C=C/CN1CCCCC1	2242137793	IRMZMKVVYPIEIP-AATRIKPKSA-N	453.493	4.641	0	30	JJAC	
COC(Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1)OC	1031634	MFERTWQKUHLIGK-UHFFFAOYSA-N	467.378	4.602	0	30	JJAC	
CC[C@@H](c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)[C@@H](C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1	31490235	WSTGQGOLZDAWND-HXPMCKFVSA-N	492.471	4.963	0	30	JJAC	in-man
C/C(=C\CCOC(=O)NCCCCCCN(C)C(=O)OC(C)(C)C(C)(C)/C=C(\C)C(=O)O)C(=O)O	34065015	UJLZLUVYPKIEIA-JYRUFNGFSA-N	498.617	4.598	0	30	JJAC	
CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C/C2=NCCc3cc(OC)c(OC)cc32)S1	12340755	SPZLGBNVOJVCAE-BKUYFWCQSA-N	471.966	4.674	0	30	JJAC	
Cc1ccc(-n2nc(C(=O)NN=Cc3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1C	8670294	WGANZZYCOFDXBX-UHFFFAOYSA-N	464.447	4.785	0	30	JJAC	
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(C[C@@H]3CCCN3CO)cc2)c1	575281345	YZXGHCOCJGVGBZ-VWLOTQADSA-N	465.615	4.505	0	30	JJAC	
CCOC(=O)c1cc(Sc2ccccc2NC(=O)c2ccccc2)cc(C(=O)OCC)n1	3138422	VEKVCLHQMQWEMC-UHFFFAOYSA-N	450.516	4.839	0	30	JJAC	
CCOc1nc2ccc(N(C(=O)CC)[C@@H](C)CN3CCN(CCc4ccccc4)CC3)cc2s1	33874463	DWWOORRNAUQOPF-NRFANRHFSA-N	480.678	4.687	0	30	JJAC