smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	32016691	WHMOBEGYTDWMIG-UZVSRGJWSA-N	472.644	4.305	0	30	JIAC	
CN(C)c1cccc(N(C)C)c1CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1023941	LIJYLJITRMUEKA-UHFFFAOYSA-N	469.451	4.335	0	30	JIAC	
COCCCN(CCCC(C)C)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1	33884178	JLMNAIASRDQCNZ-LJQANCHMSA-N	475.413	4.258	0	30	JIAC	
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1	2265341873	IHRLVNOULFBLGU-VZPUWSDOSA-N	478.545	4.187	0	30	JIAC	
Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCS[C@H]2c2ccc(Br)cc2)cc1[N+](=O)[O-]	38806774	UZOQEADNCKYNAR-INIZCTEOSA-N	488.341	4.010	0	30	JIAC	
O=C(c1ccccc1)c1c(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)nn(-c2ccccc2)c1O	1024916	RLFSIZPSPOQSTO-UHFFFAOYSA-N	487.459	4.197	0	30	JIAC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccc(OC(F)F)cc3)cs2)c(=O)c2ccccc12	1047036	XKXGFMWYAVGKTL-UHFFFAOYSA-N	471.485	4.275	0	30	JIAC	
O=C(c1cccs1)c1nn(-c2cccc(Cl)c2)c2nc(=O)c(Cc3ccc(Cl)cc3)nn12	1035574	WEPVDPNKAHOXKG-UHFFFAOYSA-N	482.352	4.465	0	30	JIAC	
CC(C)n1cc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)c(=O)n(Cc2ccccc2)c1=O	1039312	FWZZORRVWZTBIO-UHFFFAOYSA-N	456.424	4.375	0	30	JIAC	
N#C[C@@H](C=NOCC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	254876589	AHLZTUWBUSYMCA-ZDUSSCGKSA-N	474.270	4.245	0	30	JIAC	
O=C1c2ccccc2[C@@]2(c3ccccc3)N1CCN2S(=O)(=O)c1cccc(C(F)(F)F)c1	1025191	XXJXPNCTMLBFKJ-QFIPXVFZSA-N	458.461	4.067	0	30	JIAC	
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1	8618138	UDQUKUSISGZDKZ-UHFFFAOYSA-N	476.363	4.200	0	30	JIAC	
O[C@@H](COc1ccc(OC(F)(F)F)cc1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1	13463769	NXVMURBJRDQISJ-OAHLLOKOSA-N	487.931	4.410	0	30	JIAC	
CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(C)(C)C)CC[C@H]1C(=O)O	72233070	XIEOURUKUMUEIS-MSOLQXFVSA-N	450.532	4.208	0	30	JIAC	
COC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)c(C(F)(F)F)s1	1033552	HMNUBELLELSOGB-UHFFFAOYSA-N	499.488	4.428	0	30	JIAC	
CN(C)S(=O)(=O)Oc1ccc(-c2noc(-c3cc(C(C)(C)C)nn3Cc3ccccc3)n2)cc1	24826926	LUXFVIUZBVLPPJ-UHFFFAOYSA-N	481.578	4.131	0	30	JIAC	
COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1	22063053	QISVKQXLGLNOTM-ANMDKAQQSA-N	459.558	4.315	0	30	JIAC	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1C(=O)O	1535642515	KHADWPYDUWQNFN-RBBKRZOGSA-N	466.534	4.235	0	30	JIAC	
COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)Nc4ccccc4)CC3)nc12	19834589	CVCPEEQDIWFESJ-UHFFFAOYSA-N	464.469	4.456	0	30	JIAC	
CCCc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cnn1-c1ccccc1	1033792	ARCCIGQJJQAVFT-UHFFFAOYSA-N	490.589	4.285	0	30	JIAC	
Cc1cc2ncc(-c3cnc(SCCS(=O)(=O)c4ccc(Cl)cc4)nc3)c(C)n2n1	1038374	SMDOWNCVTVGCTA-UHFFFAOYSA-N	459.984	4.023	0	30	JIAC	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)no1	1027690	CTFRNZZOKRIXBI-UHFFFAOYSA-N	456.402	4.326	0	30	JIAC	
Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1	8616848	XJFDFFSBIHZBSK-QHCPKHFHSA-N	457.368	4.008	0	30	JIAC	
Cc1onc(-c2c(F)cccc2Cl)c1-c1nc(-c2ccc(OS(=O)(=O)N(C)C)cc2)no1	12369502	MUQNKEQZGWSXHM-UHFFFAOYSA-N	478.889	4.345	0	30	JIAC	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N)c2F)n1	148352201	RAQGRRSIZXWJDN-LBPRGKRZSA-N	461.929	4.119	0	30	JIAC	
COc1ccc(C(OCCOCCOCCO)(c2ccccc2)c2ccc(OC)cc2)cc1	43163785	QUZOXUWFELICHB-UHFFFAOYSA-N	452.547	4.038	0	30	JIAC	
COC(=O)/C(C)=C/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	135850573	SZDHRKMCESZUCV-WKGGVHHNSA-N	462.671	4.483	0	30	JIAC	
CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](NC(=O)OCc1ccccc1)C(C)(C)C	118643955	USQVBMNAOAEUDE-TUFLPTIASA-N	458.599	4.296	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H](CCC(=O)O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	223443924	MOCHSAKHJDMCKO-HXUWFJFHSA-N	471.670	4.321	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1C[C@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@@H]2N1	725712243	LYDDTGCCAYLTSL-GMAGDTKFSA-N	487.641	4.069	0	30	JIAC	
CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2[C@H]1C(=O)O	2241283398	AWLZYTGVZXISJD-YTJPUZGESA-N	478.545	4.187	0	30	JIAC	
CCCCCc1ccc(S(=O)(=O)Nc2cc(C(=O)OCC)ccc2N2CCOCC2)cc1	8626525	WCUXRRPFFRUDAR-UHFFFAOYSA-N	460.596	4.233	0	30	JIAC	
CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OC[C@@H](C)O	196566712	VVHZDGRKFKZGDO-FDTYNJKTSA-M	463.203	4.356	0	30	JIAC	
CC(C)(C)OC(=O)N1CC(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1	2540517	PCSWKRBWODDRJK-QFIPXVFZSA-N	466.534	4.235	0	30	JIAC	biogenic
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)c1sc2ccccc2c1Cl	19835102	WFUXWCGGUZJLHR-UHFFFAOYSA-N	457.983	4.259	0	30	JIAC	
CCOC(=O)c1ccc(NC(=S)N2CCN3C(=O)c4ccccc4[C@]32c2ccccc2)cc1	1025222	SNBYKLKKLXHXSV-AREMUKBSSA-N	457.555	4.233	0	30	JIAC	
COc1ccccc1C1CCN(C(=O)[C@@H](C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	8618160	IBLCWIZGTLCAON-GOSISDBHSA-N	476.543	4.026	0	30	JIAC	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl	1034370	BZJPOVDBWKHPPP-UHFFFAOYSA-N	489.336	4.008	0	30	JIAC	
CCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)nc(SC)n1-c1ccccc1OC	1034939	DPINFTUBMDKAQC-UHFFFAOYSA-N	452.747	4.088	0	30	JIAC	
CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)c(F)c1F)C(F)(F)F	3138085	JQXMHBUHNGAENJ-KRWDZBQOSA-N	454.754	4.421	0	30	JIAC	
COC(=O)/C(=C/c1cn(C(=O)OC(C)(C)C)c2c(C(=O)OC)cccc12)NC(=O)OC(C)(C)C	575441088	VUSWULZIHKKAFT-ATVHPVEESA-N	474.510	4.250	0	30	JIAC	
Cc1noc(C)c1S(=O)(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1	1033282	AMVAAPONHXZYRS-UHFFFAOYSA-N	487.024	4.312	0	30	JIAC	
O=C(C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1	118254690	DRDSZZCLAHXSAE-NRRFMEMISA-N	454.954	4.103	0	30	JIAC	
CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1NCCc1ccccn1)C(=O)OCC	8629059	ZKQODNLCFGCWEQ-UHFFFAOYSA-N	451.445	4.177	0	30	JIAC	
O=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1	1037009	APAJNDPUGWSTJD-UHFFFAOYSA-N	461.798	4.159	0	30	JIAC	
CC(=O)[C@H](/N=N/c1ccc(N2Nc3ccc(C)cc3N2S(=O)(=O)O)cc1)C(=O)Nc1ccccc1	238790378	IHNCEJQPWXOPIF-OZSVZHKOSA-N	494.533	4.046	0	30	JIAC	
Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)c1ccccc1	1039780	NEZPXAZNQGZIKZ-UHFFFAOYSA-N	478.521	4.448	0	30	JIAC	
CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(=O)O)c(NC4CCC(O)CC4)c3)c2C1	71789065	LDERFYDXQKXIAB-UHFFFAOYSA-N	465.472	4.460	0	30	JIAC	
Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)cc1	95600728	CZOIXFMISSBIJL-DCEDVJGZSA-N	452.551	4.339	0	30	JIAC	
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	205691651	STFFIQHUWFISBB-YCAZZORDSA-N	470.606	4.131	0	30	JIAC	
O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	1044238	QZTFECCCTAQCHU-UHFFFAOYSA-N	472.451	4.137	0	30	JIAC	
O[C@H](COc1ccc(OC(F)(F)F)cc1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1	13463771	NXVMURBJRDQISJ-HNNXBMFYSA-N	487.931	4.410	0	30	JIAC	
O=C(CN1CCN(c2ccccc2)CC1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1cccs1	63598737	BCDODJWKMCCMSB-WNCULLNHSA-N	456.615	4.420	0	30	JIAC	
Cc1ccc(Cc2nn3c(C(=O)c4cccs4)nn(-c4ccc(Cl)cc4)c3nc2=O)cc1	1035575	YDXQNOXNHVRHQT-UHFFFAOYSA-N	461.934	4.120	0	30	JIAC	
CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21	26955677	MEEBXRJBMMFPQG-ACRUOGEOSA-N	453.583	4.163	0	30	JIAC	
ClC1=C(Cl)[C@@]2(Cl)C(COC[C@@H]3CO3)(COC[C@@H]3CO3)C[C@@]1(Cl)C2(Cl)Cl	111900052	LQTQDWMOFMCUMR-NHPAQXRMSA-N	473.007	4.039	0	30	JIAC	
CCCC[Sn](CCCC)(CCCC)c1ccnc(N2CCOCC2)n1	1535642544	NQRLULPKRFNSFG-UHFFFAOYSA-N	454.247	4.369	0	30	JIAC	
Cc1cc(C)c(NC(=S)NC(=O)[C@H](C)Oc2ccc(I)cc2)c(C)c1	1042249	GBZKYYKSIJCLQG-AWEZNQCLSA-N	468.360	4.497	0	30	JIAC	
C[C@H](CCC[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)C(=O)O	136022192	CNWPIIOQKZNXBB-DLJSPSPFSA-N	450.660	4.475	0	30	JIAC	
CCCCC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N21	26955693	MEEBXRJBMMFPQG-HKBOAZHASA-N	453.583	4.163	0	30	JIAC	
CC(C)=CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1	4214732	RIOSSPWEPWYRLD-SBQWKNPYSA-N	498.616	4.053	0	30	JIAC	in-man
Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccccc5)ns4)CC3)s2)cs1	3467480	KETMPJSJHLPLKO-UHFFFAOYSA-N	489.673	4.209	0	30	JIAC	
CC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1N1C(=O)CC2(CCCC2)C1=O	8616642	SINLTDQAZMEMDK-UHFFFAOYSA-N	455.477	4.466	0	30	JIAC	
C[S@](=O)(=NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1)c1ccc(Cl)cc1	20442940	DCGREWXIQYHVKO-AREMUKBSSA-N	476.022	4.080	0	30	JIAC	
COc1ccc(N=CCc2c(C#N)c(=O)ncn2CCNc2ncc(C(F)(F)F)cc2Cl)cc1	254816747	LQDNRHPMPMWYAK-UHFFFAOYSA-N	490.873	4.248	0	30	JIAC	
Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)s2)cs1	20405948	FBLUTNGULJRBNJ-UHFFFAOYSA-N	488.582	4.495	0	30	JIAC	
O=C(NC(=O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12)Nc1ccc(Cl)cc1	2142211	KBOHPXDAPJREJB-UHFFFAOYSA-N	451.714	4.382	0	30	JIAC	
COc1c(C)c2c(c(OS(=O)(=O)c3ccc(C)cc3)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	22067047	DSRAAEPJBXLKLI-VIZOYTHASA-N	474.531	4.104	0	30	JIAC	
Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)s2)cs1	8618202	WPLZAICMDBMUFZ-UHFFFAOYSA-N	457.643	4.105	0	30	JIAC	
CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3cc(OC)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	13887533	LIJXXVBGGBCIEP-VDUIATKJSA-N	496.567	4.363	0	30	JIAC	biogenic
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@H]2C(=O)O	2265341872	IHRLVNOULFBLGU-FQQGMQMYSA-N	478.545	4.187	0	30	JIAC	
Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1	1040008	HUOHLNYREZFFSQ-UHFFFAOYSA-N	462.000	4.071	0	30	JIAC	
O=C(O)[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	35571125	IATOJRLPKGBMMC-RUZDIDTESA-N	486.524	4.343	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1C[C@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@H]2N1	725712245	LYDDTGCCAYLTSL-RBZJZWSTSA-N	487.641	4.069	0	30	JIAC	
COC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3cccnc3)cc2)c(C(F)(F)F)s1	1032215	DMFLFOGODVKWJP-UHFFFAOYSA-N	456.467	4.094	0	30	JIAC	
O=C(CN1CCN(c2ccccc2)CC1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1cccs1	63598734	BCDODJWKMCCMSB-KCWPFWIISA-N	456.615	4.420	0	30	JIAC	
COc1ccc(Br)cc1C=CC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1	2829239	IZTOTAQCKOFSRQ-UHFFFAOYSA-N	469.744	4.336	0	30	JIAC	
CCCCCCN1CCC[C@H](C(=O)N2CCN(C(=O)[C@@H]3CCCN(CCCCCC)C3)CC2)C1	31430004	PENPGXZRBZXSOX-WMPKNSHKSA-N	476.750	4.242	0	30	JIAC	
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1	118922651	WENNXORDXYGDTP-SVJZOOLVSA-N	490.725	4.437	0	30	JIAC	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCCN(c3nc4ccc(Cl)cc4s3)CC1)C(=O)C2	100256910	QUTDQZSMLGPYOM-OYHNWAKOSA-N	482.071	4.187	0	30	JIAC	
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OS(=O)(=O)O	2510072	CMCVVKFDSKVNOX-UHFFFAOYSA-N	452.282	4.045	0	30	JIAC	in-vitro
CCOC(=O)C=CSC=C(C)N1CCn2c(C(=O)c3ccccc3)cc(C(=O)OCC)c21	2265276455	AJRYBUNEZLQVGD-UHFFFAOYSA-N	454.548	4.387	0	30	JIAC	
O=C(N[C@@H](Cc1cncc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21	44321466	NSKOYYOKRCZYHQ-NRFANRHFSA-N	467.319	4.379	0	30	JIAC	
C[C@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1	1034409	MXICROOHJUIHQD-JTQLQIEISA-N	457.455	4.348	0	30	JIAC	
COc1ccc(C(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1	8636747	HFSDGKGQTWZGAU-UHFFFAOYSA-N	488.562	4.084	0	30	JIAC	
O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc4[nH]ccc34)cn2)cc1)C1CCNCC1	42191120	ZGNXFXYGNJLWMP-SNAWJCMRSA-N	459.575	4.398	0	30	JIAC	
Cn1c(SCc2csc(CS(=O)(=O)c3ccc(Cl)cc3)n2)nnc1C(F)(F)F	1047412	RNAYEGFMEPKRBY-UHFFFAOYSA-N	468.935	4.210	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H](CC1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O	723023187	NFKIIQLLEVUBHW-JOCHJYFZSA-N	466.534	4.235	0	30	JIAC	
C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	8824525	PLZCDCSZFDFDFK-LLVKDONJSA-N	467.831	4.098	0	30	JIAC	
O=C1c2ccccc2C(=O)N1CN(Cc1csc2ccccc12)CN1C(=O)c2ccccc2C1=O	20458356	GPYKUHITWKEBPS-UHFFFAOYSA-N	481.533	4.211	0	30	JIAC	
CCCCCCN1CCC[C@H](C(=O)N2CCN(C(=O)[C@H]3CCCN(CCCCCC)C3)CC2)C1	256079321	PENPGXZRBZXSOX-UIOOFZCWSA-N	476.750	4.242	0	30	JIAC	
CC(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)c4ccccc4)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	299817554	IDDLQFSLFADOOA-BPEMTAGVSA-N	478.585	4.278	0	30	JIAC	
COc1ccccc1C1CCN(C(=O)CSc2nnc(NC(=O)c3ccccc3)s2)CC1	12340377	WGNLHZSCGIREBU-UHFFFAOYSA-N	468.604	4.297	0	30	JIAC	
COC(=O)c1ccccc1NC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	13469191	RYZNQCOMHNGCAQ-UHFFFAOYSA-N	458.893	4.059	0	30	JIAC	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1O	44963827	XRRQNVSMIVDBQX-VKINHPFQSA-N	476.569	4.247	0	30	JIAC	
Cc1cc(S(=O)(=O)O)c(/N=N/c2cc(S(=O)(=O)O)c(N)c3ccccc23)cc1Cl	31350826	HLEOPVOFACHCGN-QZQOTICOSA-N	455.901	4.293	0	30	JIAC	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O	257547115	SWTDXMBCOHIACK-JXVSHRIOSA-N	468.546	4.220	0	30	JIAC	
O=C(NCc1cccs1)c1cccnc1SCCS(=O)(=O)c1ccc(C(F)(F)F)cn1	6059002	LRIMDKSCABXBQO-UHFFFAOYSA-N	487.550	4.053	0	30	JIAC	
COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)cc1	13469201	LEEIECDXMCBEOU-UHFFFAOYSA-N	457.456	4.083	0	30	JIAC	
O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)c1cccc(C(F)(F)F)c1	20412742	HJUKQQXQGYFPBD-UHFFFAOYSA-N	457.899	4.436	0	30	JIAC	
C[C@H]1CC(=O)NN=C1c1ccc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1	33902592	WTYQSBSCFKPORW-NRFANRHFSA-N	466.585	4.027	0	30	JIAC	
O=C(O)[C@H]1CCCC[C@@H]1Cc1cc(I)c(O)c(I)c1	31483240	BGDIOASGXLPOBQ-ZJUUUORDSA-N	486.087	4.035	0	30	JIAC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	44710344	XIUGFPMMENKQMK-NEAAHKHISA-N	458.570	4.298	0	30	JIAC	
CC[C@H](C)CNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	20224039	CQYACWQCVYTROC-HNNXBMFYSA-N	452.550	4.155	0	30	JIAC	
COc1ccc2c(C)cc3nnc(SCC(=O)N(C)Cc4cnn(-c5ccccc5)c4)n3c2c1	14704973	AQIWMPZTJZTZAZ-UHFFFAOYSA-N	472.574	4.136	0	30	JIAC	
CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccc(N(C)C)cc2Cl)C=C(C(=O)O)C1=O	38646095	AAMZDEGBAPMQAP-RCCKNPSSSA-N	467.905	4.460	0	30	JIAC	
COC(=O)c1cc2c(N)c(C(=O)c3cccc(C(F)(F)F)c3)sc2nc1C(OC)OC	1031901	DHTYUXRZYBJEMP-UHFFFAOYSA-N	454.426	4.206	0	30	JIAC	
Cc1c(C#N)c(NCCCOCCCCO)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl	111492677	VFCJEFOSAGTGOU-CYYJNZCTSA-N	461.910	4.412	0	30	JIAC	
COc1ccc2c(c1)C(=Cc1ccc3c(C=Cc4ccc(N5CCN(C)CC5)nc4)[nH]nc3c1)C(=O)N2	2265360014	GBUDRABUNBYJKG-UHFFFAOYSA-N	492.583	4.381	0	30	JIAC	
Cc1cc(OS(=O)(=O)CS(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl	2147603	HSVISDZDKSVGKY-UHFFFAOYSA-N	453.365	4.302	0	30	JIAC	
O[C@H](COc1ccc(-c2csnn2)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19834907	SAZBFACXQDQIBH-VWLOTQADSA-N	486.641	4.352	0	30	JIAC	
COC(=O)/C(C)=C/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	263589898	SZDHRKMCESZUCV-OKZWGOFMSA-N	462.671	4.483	0	30	JIAC	
COc1cc(N)c(Br)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccc(C)cc1	33873419	AOSVRVZIJAJYBY-AYHJJNSGSA-N	458.400	4.274	0	30	JIAC	
CC(C)(C)OC(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C3CCCCC3)N2C1=O	6005195	ICGYPZZDGBLMPO-HFMPRLQTSA-N	465.594	4.163	0	30	JIAC	
O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1	2146132	UYTLRCBSFPGWPF-UXBLZVDNSA-N	479.555	4.354	0	30	JIAC	
O=S(=O)(c1ccc(-c2cnco2)cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19924937	UXTWFACPZKVZRT-UHFFFAOYSA-N	457.555	4.418	0	30	JIAC	
CCOC(=O)C1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)CC1	8618314	JITUXGJAYPDDSF-UHFFFAOYSA-N	463.361	4.438	0	30	JIAC	
Cc1cc(Cl)c(Cl)cc1C1=NN(c2ccc(S(=O)(=O)CCOCCN(C)C)cc2)CC1	31375278	GVSKMWDMUCOLRO-UHFFFAOYSA-N	484.449	4.268	0	30	JIAC	
COCCCN(CCCC(C)C)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1	33884179	JLMNAIASRDQCNZ-IBGZPJMESA-N	475.413	4.258	0	30	JIAC	
CCOC(CN(CCc1ccccc1)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC	605706364	JBPFXTMQFAFLHB-DEOSSOPVSA-N	456.627	4.204	0	30	JIAC	
CC(C)(C)OC(=O)N1CC2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2C(=O)O)C1	723612716	LQWXWUXEBGFKOS-JOCHJYFZSA-N	478.545	4.189	0	30	JIAC	
CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2c1C=CCC2	2153225	DBKSBBHYRBMHSZ-UHFFFAOYSA-N	476.523	4.136	0	30	JIAC	
CON=C(Cn1ncc(NC2CCCCC2)c(Br)c1=O)c1ccc(Cl)cc1	254478462	HDCLADNWRUKRNL-UHFFFAOYSA-N	453.768	4.455	0	30	JIAC	
COC(Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1)OC	1031789	XXAQCQGPZGJXLD-UHFFFAOYSA-N	466.485	4.314	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1C[C@@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@H]2N1	725712242	LYDDTGCCAYLTSL-FGCFSOHPSA-N	487.641	4.069	0	30	JIAC	
O=C(O)c1nc(Br)n2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	958538303	OZWUBACHVQZOEW-UHFFFAOYSA-N	468.307	4.109	0	30	JIAC	
CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C	8214482	TYIXBSJXUFTELJ-LQJOTGEPSA-N	474.638	4.431	0	30	JIAC	in-man
CC(=O)N(C(C)=O)n1c(C)nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1=O	1033665	WLSDXJZAJAOWOP-UHFFFAOYSA-N	469.526	4.075	0	30	JIAC	
CC(C)NC(=O)CSc1nnc(CSc2cc(C(F)(F)F)nc3ccccc23)n1C	1039305	CRBCFOQLGPGPAT-UHFFFAOYSA-N	455.531	4.291	0	30	JIAC	
COc1ccccc1C=C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1	2265279333	ZIGMPEAAWKJKFK-UHFFFAOYSA-N	456.542	4.309	0	30	JIAC	
O=S(=O)(c1cccc(Br)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	6161523	PLXIPEBXLVKFAJ-UHFFFAOYSA-N	466.788	4.162	0	30	JIAC	
FC(F)(F)c1cccnc1N1CCN(c2ccc(NC(=S)NCc3ccccc3)cn2)CC1	13469254	LRQQVQOQDRMCPN-UHFFFAOYSA-N	472.540	4.309	0	30	JIAC	
CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)C[C@H](C)C(=O)O)[C@H]2[C@@H]1O	253497320	NPBCMXATLRCCLF-YBRULZJPSA-N	450.660	4.331	0	30	JIAC	
COc1cc(N)c(Br)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1cccc(F)c1	33873427	XAIIPRIWQYQSAS-ALOPSCKCSA-N	462.363	4.104	0	30	JIAC	
O=S(=O)(N=S1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1	20443180	XRALDNYDQPPWOP-UHFFFAOYSA-N	472.341	4.418	0	30	JIAC	
CC(C)N(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)O)cc1Oc1ccccc1	204143163	VYXOFKWKPKVNID-UHFFFAOYSA-N	495.442	4.081	0	30	JIAC	
Cc1cc(-c2cccnc2)nn1[BH-](n1nc(-c2cccnc2)cc1C)n1nc(-c2cccnc2)cc1C	299803349	KQKIZUJQGXMKTF-UHFFFAOYSA-N	486.372	4.049	0	30	JIAC	
CC[C@@H](C(=O)OCCN1CCN(CCOC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1	22943164	XYCYZUNVTJSIML-CLJLJLNGSA-N	466.622	4.078	0	30	JIAC	in-man
CC[C@H](C(=O)OCCN1CCN(CCOC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1	22943158	XYCYZUNVTJSIML-UIOOFZCWSA-N	466.622	4.078	0	30	JIAC	in-man
CC(C)(C)OC(=O)N1CC([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)C1	757185275	CNFKJRVZSYCOEE-XZOQPEGZSA-N	492.572	4.435	0	30	JIAC	
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2N=CN2CCC(=O)N=C32)C1	2242135306	FSCNEJORXHNHBP-HXUWFJFHSA-N	494.555	4.344	0	30	JIAC	
O=C(C[C@]1(O)C(=O)N(CN2CCCCC2)c2ccc(Br)cc21)c1ccc(Cl)cc1	13463845	ZBPKELYGNPEUKP-JOCHJYFZSA-N	477.786	4.353	0	30	JIAC	
C[C@@H](NC(=O)c1ccccc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	1024811	XIYUSLRZIXFZLK-QZTJIDSGSA-N	488.540	4.211	0	30	JIAC	
O=C(C[C@@]1(O)C(=O)N(CN2CCCCC2)c2ccc(Br)cc21)c1ccc(Cl)cc1	8616846	ZBPKELYGNPEUKP-QFIPXVFZSA-N	477.786	4.353	0	30	JIAC	
CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1	35821506	YPSOVQYHIDHKDO-UHFFFAOYSA-N	482.368	4.098	0	30	JIAC	
COc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2F)cc1	1024305	MKUUZEXWHJKIAB-UHFFFAOYSA-N	473.906	4.211	0	30	JIAC	
CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OC[C@H](C)O	196566719	VVHZDGRKFKZGDO-ZFCWMKQASA-M	463.203	4.356	0	30	JIAC	
O=C(CN1CCN(c2ccccc2)CC1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1	63598736	BCDODJWKMCCMSB-HOFKKMOUSA-N	456.615	4.420	0	30	JIAC	
CSCC[C@H](NC(=O)c1c(-c2c(C)nn(C)c2Oc2ccc(Cl)cc2)noc1C)C(=O)O	1615773665	FOTURWCSDXYPOT-HNNXBMFYSA-N	478.958	4.074	0	30	JIAC	
CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O	514287153	ARJKICPHNOHAJG-INIZCTEOSA-N	454.523	4.283	0	30	JIAC	
COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	12369245	AFJVMYCLBGOHRA-UHFFFAOYSA-N	468.419	4.244	0	30	JIAC	
CCOC(=O)c1ccc(NC(=S)N2CCN3C(=O)c4ccccc4[C@@]32c2ccccc2)cc1	1025221	SNBYKLKKLXHXSV-SANMLTNESA-N	457.555	4.233	0	30	JIAC	
O=S(=O)(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1cccc(Cl)c1	20224045	RDUIHDNHCJJEAF-UHFFFAOYSA-N	497.930	4.276	0	30	JIAC	
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	19924944	BKIYJTBNPXPZCC-UHFFFAOYSA-N	468.526	4.125	0	30	JIAC	
CCOC(=O)[C@]1(c2ccc(OCc3ccccc3)cc2)OC(C)(C)[C@@](C)(C(=O)OCC)N1C	604970612	LLUGVXLMWGDWKQ-FTJBHMTQSA-N	455.551	4.044	0	30	JIAC	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O	257547117	SWTDXMBCOHIACK-VUMUVXFHSA-N	468.546	4.220	0	30	JIAC	
CC[C@H](C(=O)OCCN1CCN(CCOC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1	22943152	XYCYZUNVTJSIML-WMPKNSHKSA-N	466.622	4.078	0	30	JIAC	in-man
CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21	26955685	MEEBXRJBMMFPQG-HBMCJLEFSA-N	453.583	4.163	0	30	JIAC	
ClC1=C(Cl)[C@]2(Cl)C(Cl)(Cl)[C@]1(Cl)C[C@@]2(COC[C@H]1CO1)COC[C@@H]1CO1	255986014	LQTQDWMOFMCUMR-SXOBOVJOSA-N	473.007	4.039	0	30	JIAC	
CO[C@@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	40435358	YNRUVHJHQXLZGX-YYDZWWTMSA-N	478.541	4.199	0	30	JIAC	
COc1ccc(/C=C2/N=C(c3ccc(C4=N/C(=C/c5ccc(OC)cc5)C(=O)O4)cc3)OC2=O)cc1	3143160	XZRFHDOOIZDXFC-DFEHQXHXSA-N	480.476	4.393	0	30	JIAC	
O=C(NC1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1)C1CCCCC1	1037007	BPBKNWQDZOZCFI-UHFFFAOYSA-N	453.819	4.496	0	30	JIAC	
C[C@@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1	1034410	MXICROOHJUIHQD-SNVBAGLBSA-N	457.455	4.348	0	30	JIAC	
O=C(Nc1ccccc1N1CCOCC1)c1ccnc(N2CCC(O)(c3ccc(Cl)cc3)CC2)c1	19924948	KJADXSDMZFPBMS-UHFFFAOYSA-N	493.007	4.312	0	30	JIAC	
COc1cc(C(=O)N2CCCc3c(n(CCCN(C)C)c4ccccc34)C2)cc(OC)c1OC	33886051	FSCLEPOFVGESAA-UHFFFAOYSA-N	465.594	4.207	0	30	JIAC	
Cn1c(=O)c2c(nc(Oc3cc(Cl)c(Cl)cc3Cl)n2Cc2ccccc2)n(C)c1=O	1035593	FLOMWXZVTIIKKK-UHFFFAOYSA-N	465.724	4.235	0	30	JIAC	
O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1	20458926	GXHULCVLYVPAQI-UHFFFAOYSA-N	452.420	4.231	0	30	JIAC	
OCc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)o1	1772572853	TVGUBMHUHTULAD-UHFFFAOYSA-N	473.377	4.138	0	30	JIAC	
Cc1nn(CC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)c(C)c1Br	33959602	NBBAGCPVCRUXAD-BHGWPJFGSA-N	489.757	4.285	0	30	JIAC	
O=C(Cc1ccccc1I)OCC(=O)c1ccc(Br)cc1	8647916	QFSXMVUWTPULEO-UHFFFAOYSA-N	459.077	4.022	0	30	JIAC	
O=C(Cn1nc(-c2cccs2)ccc1=O)NCCc1cn(Cc2ccccc2)c2ccccc12	888088352	PRICJMKKXFOHCC-UHFFFAOYSA-N	468.582	4.334	0	30	JIAC	
Cc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccc(F)cc3)c(C(F)(F)F)nn2C)cc1	1030365	LXAINEHNLWZQQD-UHFFFAOYSA-N	456.421	4.064	0	30	JIAC	
COc1cc([C@@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC	1041542	SZBPXECSHAEQPR-DHIUTWEWSA-N	465.477	4.417	0	30	JIAC	
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO	118905500	MRPGRAKIAJJGMM-JSGCOSHPSA-N	469.843	4.323	0	30	JIAC	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl	1027473	IQYGKYAFUCGFJP-UHFFFAOYSA-N	454.715	4.251	0	30	JIAC	
COc1ccc(C(=O)N2CCN(c3ncnc4cc(-c5ccccc5)sc34)CC2)cc1OC	1027836	XRWJIMLLMCIBSE-UHFFFAOYSA-N	460.559	4.338	0	30	JIAC	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	4481722	LKDRWIXKXUILAK-UHFFFAOYSA-N	471.888	4.298	0	30	JIAC	
CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5	100378227	RMRJXGBAOAMLHD-GPOAUMNDSA-N	467.650	4.414	0	30	JIAC	in-vitro
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(C(=O)O)CC1	757115598	IBUPWURSGADQDO-DEOSSOPVSA-N	464.562	4.263	0	30	JIAC	
ClC1=C(Cl)[C@@]2(Cl)C(COC[C@H]3CO3)(COC[C@H]3CO3)C[C@@]1(Cl)C2(Cl)Cl	255986013	LQTQDWMOFMCUMR-LBLXLQPISA-N	473.007	4.039	0	30	JIAC	
COc1cccc(OC)c1CN(C)C(=O)c1cnc(OCC(F)(F)F)cc1C(F)(F)F	1043090	TTYWYHATGAEKFJ-UHFFFAOYSA-N	452.351	4.331	0	30	JIAC	
NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl	204991336	RYKNEZQMXVBGOE-HNNXBMFYSA-N	459.713	4.113	0	30	JIAC	
Cn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)O)c(Cl)c4)ccc31)C(=O)c1ccccc1-2	139489751	HEDHFURIUMLHSV-UHFFFAOYSA-N	466.902	4.394	0	30	JIAC	
CC(C)(C)OC(=O)NN1CCC[C@H]1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	263584251	NUOOHFLWTNDSJQ-GAJHUEQPSA-N	495.576	4.273	0	30	JIAC	
CCOC(=O)[C@]1(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC(=O)N(Cc2ccccc2)C1	96327272	WLCXFYNUSPRYBT-GDLZYMKVSA-N	470.569	4.197	0	30	JIAC	
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20421624	WTCAMEFEMHEJOJ-UHFFFAOYSA-N	460.374	4.411	0	30	JIAC	
CC(C)(C)OC(=O)NN1CCC[C@@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	223484813	NUOOHFLWTNDSJQ-HXOBKFHXSA-N	495.576	4.273	0	30	JIAC	
O=C(N[C@H](Cc1cncc(Br)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21	44321467	NSKOYYOKRCZYHQ-OAQYLSRUSA-N	467.319	4.379	0	30	JIAC	
CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O	958538962	FUKPDGXCVFMZOO-IIBYNOLFSA-N	466.534	4.093	0	30	JIAC	
O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCN(Cc2ccccc2Cl)CC1	1565524832	PWJRSDCTZUMKFC-UHFFFAOYSA-N	484.065	4.296	0	30	JIAC	
CCOC(=O)CCN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C1CCCCC1	223736762	ZQNPGPTVHMTYNT-UHFFFAOYSA-N	450.601	4.046	0	30	JIAC	
CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1	8637212	JVUXNOPMPBRDMT-UHFFFAOYSA-N	485.553	4.412	0	30	JIAC	
CCOC(=O)C1CCN(c2ccccc2CN2CCN(c3ccccc3OCC)CC2)CC1	61963382	SWZPXXAWCPNOPJ-UHFFFAOYSA-N	451.611	4.187	0	30	JIAC	
O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCN(c2cccc(Cl)c2)CC1	1565524834	PZRMNHWFMKBYCZ-UHFFFAOYSA-N	470.038	4.301	0	30	JIAC	
COC(=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]3OC(C)=O	123475174	MQMDKPZWEWBJGP-FZMDYVDPSA-N	464.643	4.108	0	30	JIAC	
CCCCCC(=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(F)[C@@H](O)C[C@@]21C	31333723	KZMKFAJYVZNKJS-DGAWKMIRSA-N	490.612	4.027	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H]1C[C@@]2(C)C(=O)CCN(C(=O)OC(C)(C)C)C[C@@H]2N1	725712244	LYDDTGCCAYLTSL-MYCJUQKNSA-N	487.641	4.069	0	30	JIAC	
Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cccc(C(F)(F)F)c2)c2c(N)ncnc21	261506871	BUZKAWVSINEBGA-UHFFFAOYSA-N	451.452	4.482	0	30	JIAC	
Cc1ccc2nc(C(F)(F)F)cc(N3CCN(CCS(=O)(=O)c4ccccc4)CC3)c2c1	19835321	HLEBHCYPHQCLQG-UHFFFAOYSA-N	463.525	4.158	0	30	JIAC	
O=C(Oc1ccc(I)cc1)c1ccccc1I	8637146	YPIFEMJDCSALAF-UHFFFAOYSA-N	450.013	4.115	0	30	JIAC	
C[S@@](=O)(=NS(=O)(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	13466362	MQOWQYKRRJWUPW-MHZLTWQESA-N	455.966	4.466	0	30	JIAC	
O=C(CSc1nccc(-c2nn(-c3ccc(F)cc3)ccc2=O)n1)Nc1ccc(Cl)cc1	1047661	CWPOKYXMMLHXMY-UHFFFAOYSA-N	467.913	4.213	0	30	JIAC	
O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	6161521	QOQAHUVKXPLCKV-UHFFFAOYSA-N	471.888	4.298	0	30	JIAC	
C[S@](=O)(=NC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	13466122	LCRNUKYWKRYMSR-RUZDIDTESA-N	457.744	4.137	0	30	JIAC	
CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]3[C@@H]2[C@@H]1O	253497318	NPBCMXATLRCCLF-OHHCXVBWSA-N	450.660	4.331	0	30	JIAC	
COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2OC)c2ccccc2)c(OC)c1	1039038	OMDJRUMYZWHBDK-UHFFFAOYSA-N	450.491	4.082	0	30	JIAC	
O=S(=O)(CS(=O)(=O)Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl	2157242	PWZMCRPYNBVCII-UHFFFAOYSA-N	466.147	4.375	0	30	JIAC	
CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	100708857	RMRJXGBAOAMLHD-AGMYMXDYSA-N	467.650	4.414	0	30	JIAC	in-vitro
COc1cccc(C=NNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)c1	8666777	KXQDXRNUBJTRGR-UHFFFAOYSA-N	450.335	4.341	0	30	JIAC	
CC(C)(C)OC(=O)NN1CCC[C@H]1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	223484866	NUOOHFLWTNDSJQ-SBUREZEXSA-N	495.576	4.273	0	30	JIAC	
Cc1ccc(S(=O)(=O)N2CCC(CC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1	1037261	ZXSIZNQRENVUFY-UHFFFAOYSA-N	490.691	4.195	0	30	JIAC	
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CCNC(=O)OC(C)(C)C)C(=O)O	721327424	XWVWNUSHPLVJFI-OAQYLSRUSA-N	454.523	4.235	0	30	JIAC	
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1)c1cccc(Cl)c1	1044979	KKYAUPTZHTUNBB-UHFFFAOYSA-N	458.895	4.220	0	30	JIAC	
O=S(=O)(CC(O)(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Br)cc1	1042415	VTGDSCWPCQYODR-UHFFFAOYSA-N	453.304	4.437	0	30	JIAC	
CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	256011757	XRRQNVSMIVDBQX-IURCNINISA-N	476.569	4.247	0	30	JIAC	in-vitro
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	20443587	HLJHVSMPFLABHU-UHFFFAOYSA-N	455.889	4.418	0	30	JIAC	
COCCn1cc(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21	1775971733	LRBROCCEOVXHPV-HSZRJFAPSA-N	467.569	4.457	0	30	JIAC	
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	1029192	IDLLJOJXPHCYTQ-UHFFFAOYSA-N	458.392	4.123	0	30	JIAC	
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	1535642475	HFAXTZIMQQXLRS-ZHRRBRCNSA-N	466.534	4.378	0	30	JIAC	
CN(CCOc1cccc(/C=C2\SC(=O)NC2=O)c1)c1ccc(OCc2ccccc2)cn1	22051413	QQHXAPZOYSKUDZ-JCMHNJIXSA-N	461.543	4.500	0	30	JIAC	in-vitro
COc1ccc(-c2n[nH]cc2CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	19835063	OCLMHEMBFMZJGG-UHFFFAOYSA-N	451.880	4.475	0	30	JIAC	
O=C(O)[C@@H]1CCCC[C@@H]1Cc1cc(I)c(O)c(I)c1	4213894	BGDIOASGXLPOBQ-NXEZZACHSA-N	486.087	4.035	0	30	JIAC	
CO[C@H]1c2ccccc2[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[C@H]1c2ccccc2[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O	2265351863	LCNGXXWYYNVDST-BIUYMKBRSA-N	468.546	4.274	0	30	JIAC	
Cn1c(Oc2cccc(Cl)c2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C	1035307	PWNYQIFQKGFPBY-UHFFFAOYSA-N	465.724	4.235	0	30	JIAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(CC(=O)N(C)c2ccccc2)CC1	35601029	DYTMTUAXSMXCRS-UHFFFAOYSA-N	487.387	4.378	0	30	JIAC	
O=S(=O)(N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1	1082837686	DWBXCSXXJMBQTI-CYBMUJFWSA-N	454.301	4.355	0	30	JIAC	
COC(=O)c1cc(=O)nc(NC(=O)Nc2c(-c3c(Cl)cccc3Cl)noc2C)s1	3135340	FPEVCUMDSAZINZ-UHFFFAOYSA-N	455.279	4.204	0	30	JIAC	
N#C[C@H](C=NOCC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	254876586	AHLZTUWBUSYMCA-CYBMUJFWSA-N	474.270	4.245	0	30	JIAC	
COc1ccc(C[C@H](C)NC[C@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1	34254300	LBHBNEJEOBTRIZ-DFBJGRDBSA-N	458.558	4.370	0	30	JIAC	in-vitro
COc1cccc(NC(=O)Nc2ccc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2)c1	18126550	UXPOKSWMSIUYEQ-UHFFFAOYSA-N	472.471	4.475	0	30	JIAC	
O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cc(S(=O)(=O)c2ccccc2)cs1	8637240	HEMDMEPZHINLCP-UHFFFAOYSA-N	462.618	4.372	0	30	JIAC	
C[S@@](=O)(=NC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	100218509	LCRNUKYWKRYMSR-VWLOTQADSA-N	457.744	4.137	0	30	JIAC	
Cc1c(C)n(Cc2ccc(Br)cc2)c(=O)n(Cc2ccc(Br)cc2)c1=O	1035601	IRMOIARDIYIPPR-UHFFFAOYSA-N	478.184	4.248	0	30	JIAC	
Cc1ccc(S(=O)(=O)CCNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1	1037857	KYPGSMSWUYSZSP-UHFFFAOYSA-N	453.347	4.469	0	30	JIAC	
Cc1c(Cl)cccc1-n1nc(C(=O)NN=Cc2ccc(F)c(F)c2)c2ccccc2c1=O	254480777	JJIOKSCCOCRBJK-UHFFFAOYSA-N	452.848	4.390	0	30	JIAC	
COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccccc2C(F)(F)F)CSC1	1037657	DUXZGTCFYQSTGF-UHFFFAOYSA-N	458.483	4.092	0	30	JIAC	
O=S(=O)(NC1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(C(F)(F)F)cc1	6156831	KNYFLHLOVOXWHW-UHFFFAOYSA-N	450.885	4.441	0	30	JIAC	
COc1cc([C@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC	1041541	SZBPXECSHAEQPR-PKTZIBPZSA-N	465.477	4.417	0	30	JIAC	
CC(C)(C)OC(=O)NN1CCC[C@@H]1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	263584252	NUOOHFLWTNDSJQ-UZUQRXQVSA-N	495.576	4.273	0	30	JIAC	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	3137719	DWHQHQXNUNCAQS-UHFFFAOYSA-N	461.918	4.479	0	30	JIAC	
COC(=O)c1c(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(=O)OC)sc(C)c1C	13986821	NUNFJRRYTYPBLW-UHFFFAOYSA-N	466.581	4.364	0	30	JIAC	
CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]2[C@H]1C(=O)O	199965530	AWLZYTGVZXISJD-YROCYRMSSA-N	478.545	4.187	0	30	JIAC	
O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	1046531	DNVJIEMLTRTJKK-IZZDOVSWSA-N	453.468	4.474	0	30	JIAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N(c1ccccc1)[S@](C)=O	4481608	WLGMPLAWMQIDMI-HHHXNRCGSA-N	453.994	4.483	0	30	JIAC	
CCCCc1ccc(C(=O)N=S2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	8648428	QHCVHCGTCDTEBO-UHFFFAOYSA-N	453.029	4.329	0	30	JIAC	
COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)c(Cl)cc(Br)c1OC	1031380	MJLYZIFFZZCPLF-UHFFFAOYSA-N	473.707	4.099	0	30	JIAC	
O=S(=O)(NCC1CN(Cc2ccccc2)CN(Cc2ccccc2)C1)c1ccc(Cl)cc1	19329887	ZNAGXJYPCPTVKX-UHFFFAOYSA-N	470.038	4.210	0	30	JIAC	
COCCn1cc(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21	1775942430	LRBROCCEOVXHPV-QHCPKHFHSA-N	467.569	4.457	0	30	JIAC	
COc1ccc(Br)c(C(=O)Nc2ccc(I)cc2F)c1	1045899	ZGVGYIYWJGLOMA-UHFFFAOYSA-N	450.045	4.454	0	30	JIAC	
COc1ccc(-c2cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(C(N)=O)s2)cc1	1026368	DALPPSYPWYPYQF-UHFFFAOYSA-N	456.467	4.342	0	30	JIAC	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1027453	UJQHQNXKMJLGIB-UHFFFAOYSA-N	487.374	4.329	0	30	JIAC	
O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Br)CC3)cc2N1	22065490	BRNJRGYNAGBQRV-UHFFFAOYSA-N	458.400	4.315	0	30	JIAC	in-vitro
CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)C[C@H](C)C(=O)O)[C@@H]2[C@@H]1O	253497319	NPBCMXATLRCCLF-XWAGUFRDSA-N	450.660	4.331	0	30	JIAC	
O=S(=O)(Nc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1)c1ccc(Cl)cc1	6102969	JKKPERIYOALHSE-UHFFFAOYSA-N	497.930	4.276	0	30	JIAC	
Cc1cc(S(=O)(=O)O)ccc1Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O	38611046	SZOGNCGUGDIUJW-UHFFFAOYSA-N	487.331	4.105	0	30	JIAC	
COc1ccc(CCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC	1044227	ZHCLFEQZYMOVNH-UHFFFAOYSA-N	457.392	4.262	0	30	JIAC	
COC(=O)/C(C)=C/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	263589899	SZDHRKMCESZUCV-PIXIMEELSA-N	462.671	4.483	0	30	JIAC	
CN(CCNCc1cn(Cc2ccc(Cl)cc2)nn1)CCNc1ccnc2cc(Cl)ccc12	299862743	NUQMXKCBSUXVTG-UHFFFAOYSA-N	484.435	4.315	0	30	JIAC	
C[C@]12CC[C@@H]3c4cc(Br)c(O)c(Br)c4CC[C@H]3[C@@H]1C[C@@H](O)C21OCCO1	22056952	GUKVLVMQIYQXIM-IYFIKPEJSA-N	488.216	4.487	0	30	JIAC	in-vitro
O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1	1260369628	NPEIWANTVUZMJV-UHFFFAOYSA-N	461.798	4.364	0	30	JIAC	
CCCCNS(=O)(=O)c1cccc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc(O)c12	38171482	IMRRSJBOOMBNRC-UHFFFAOYSA-N	468.984	4.078	0	30	JIAC	
COCCOC(=O)c1nccnc1C(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(OC)cc1	12340451	PVXAEZVFILXQQC-UHFFFAOYSA-N	491.422	4.352	0	30	JIAC	
COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)c4cccs4)CC3)nc12	19924780	PDNJNNUPPQRDKP-UHFFFAOYSA-N	455.483	4.126	0	30	JIAC	
O=C(O)[C@@H]1CCCC[C@H]1Cc1cc(I)c(O)c(I)c1	31483243	BGDIOASGXLPOBQ-VHSXEESVSA-N	486.087	4.035	0	30	JIAC	
O=S(=O)(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccc(C(F)(F)F)c1	1028466	LFKRNGXLZFJQOK-UHFFFAOYSA-N	451.348	4.253	0	30	JIAC	
CC(C)(C)C(=O)O[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12	248245728	QIEBOFTWFMRXSD-UMCXVIDHSA-N	477.357	4.084	0	30	JIAC	
Cc1cc(C)c(NC(=S)NC(=O)[C@@H](C)Oc2ccc(I)cc2)c(C)c1	1042248	GBZKYYKSIJCLQG-CQSZACIVSA-N	468.360	4.497	0	30	JIAC	
C[C@H](NC(=O)c1ccccc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	13464803	XIYUSLRZIXFZLK-HDICACEKSA-N	488.540	4.211	0	30	JIAC	
CC(C)(C)OC(=O)N1C(=O)C=C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	196628255	MCSURGVHGROPIV-HXUWFJFHSA-N	451.639	4.265	0	30	JIAC	
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1	33849458	TWZAPYCYRPQAOD-PIJHPVSDSA-N	474.594	4.293	0	30	JIAC	in-vitro
COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F	6716969	CJUWBZDJMYYRDG-QFIPXVFZSA-N	495.501	4.160	0	30	JIAC	in-vitro
NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1	116369258	XGKULQQVQWCASY-UHFFFAOYSA-N	468.542	4.013	0	30	JIAC	
O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1	13463781	DEXPLCIUOWIUDC-ZDUSSCGKSA-N	465.303	4.118	0	30	JIAC	
C[C@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	96328881	LSQGWMYMIHQKSA-HUTKLZKUSA-N	480.645	4.041	0	30	JIAC	
CC(=O)OCCS(=O)(=O)c1ccc(N2CCC(c3cc(Cl)c(Cl)cc3C)=N2)cc1	33506284	BPENLBNVXIQZEC-UHFFFAOYSA-N	455.363	4.253	0	30	JIAC	
CC(C)(C)OC(=O)N1CC2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)C1	723612717	LQWXWUXEBGFKOS-QFIPXVFZSA-N	478.545	4.189	0	30	JIAC	
O[C@@H](COc1ccc(-c2csnn2)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19834905	SAZBFACXQDQIBH-RUZDIDTESA-N	486.641	4.352	0	30	JIAC	
O=S(=O)(Nc1cc(NS(=O)(=O)c2ccccc2)cc(C(F)(F)F)c1)c1ccccc1	1024207	VPLRANQOVANWCE-UHFFFAOYSA-N	456.467	4.307	0	30	JIAC	
Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(OCC(F)(F)F)nc1	3129648	VEFGCTKUGMTRBT-UHFFFAOYSA-N	457.865	4.202	0	30	JIAC	
CC(=NNc1ncc(C(F)(F)F)cc1Cl)c1cn(-c2ccc(Cl)cc2)c(O)nc1=O	254632461	VMPXQMNMHPQLHH-UHFFFAOYSA-N	458.227	4.495	0	30	JIAC	
O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCN(Cc3ccccc3Cl)CC2)CC1	1775942538	ZKJRAMKQAWTTHL-MEMLXQNLSA-N	466.025	4.447	0	30	JIAC	
Cc1[nH]c2ccccc2c1/N=N/c1cc(Cl)c(S(=O)(=O)N(CCO)CCO)cc1Cl	111403149	PKXXQOYMHSSRDX-WCWDXBQESA-N	471.366	4.174	0	30	JIAC	
C[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	8824524	PLZCDCSZFDFDFK-NSHDSACASA-N	467.831	4.098	0	30	JIAC	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	19683852	FLBDDRJBUFECLD-UHFFFAOYSA-N	473.826	4.284	0	30	JIAC	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H]1O	22063270	XRRQNVSMIVDBQX-YLSALNBJSA-N	476.569	4.247	0	30	JIAC	
CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	2265272119	MOKYEUQDXDKNDX-VFHRMQJUSA-N	464.558	4.106	0	30	JIAC	
C[C@H](CCC[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)C(=O)O	604973095	CNWPIIOQKZNXBB-ZOABGKKLSA-N	450.660	4.475	0	30	JIAC	
COc1cc2nc(C)n(CC(=O)NCCc3cn(CCC(C)C)c4ccccc34)c(=O)c2cc1OC	888088341	NQXWUYFOBRFGQB-UHFFFAOYSA-N	490.604	4.082	0	30	JIAC	
C[C@H]1COC[C@H](C)N1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12	1857789937	BFPCFGGFGQMJQG-QWRGUYRKSA-N	469.855	4.054	0	30	JIAC	
COc1ccc(C=NNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1	12951832	XBRFCNXKEOPYEW-UHFFFAOYSA-N	450.335	4.341	0	30	JIAC	
CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1	71624385	GVUJBZVCKZYXSO-GGAORHGYSA-N	455.576	4.344	0	30	JIAC	
CCOC(=O)c1c(NC(=S)N2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2	1036142	GENVCBMKKUZFAT-UHFFFAOYSA-N	459.593	4.199	0	30	JIAC	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O	115076351	FGSPQNZCLMWQAS-GPXNEJASSA-N	485.710	4.032	0	30	JIAC	
CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2C[C@H](O)[C@@]3(C)[C@H](CC[C@@H]3[C@H](C)C[C@H](C)C(=O)O)[C@H]2[C@@H]1O	253497321	NPBCMXATLRCCLF-YHEUIBLNSA-N	450.660	4.331	0	30	JIAC	
CC[C@@H](C)CNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	20224037	CQYACWQCVYTROC-OAHLLOKOSA-N	452.550	4.155	0	30	JIAC	
O=C(O)[C@H]1CCCC[C@H]1Cc1cc(I)c(O)c(I)c1	31483246	BGDIOASGXLPOBQ-UWVGGRQHSA-N	486.087	4.035	0	30	JIAC	
O=c1c(Cc2ccccc2)c(O)c(C=NOCc2cccc(Cl)c2)cn1CCc1c[nH]cn1	254415903	UZACXGFGEQTYSZ-UHFFFAOYSA-N	462.937	4.315	0	30	JIAC	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O	22063264	XRRQNVSMIVDBQX-KQZFZZGISA-N	476.569	4.247	0	30	JIAC	
CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO	140109995	MRPGRAKIAJJGMM-TZMCWYRMSA-N	469.843	4.323	0	30	JIAC	
CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C(F)(F)F	1027114	PXLVQTABRLTBGQ-UHFFFAOYSA-N	453.442	4.177	0	30	JIAC	
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@@H]2C)c1	95079930	JYTNQNCOQXFQPK-INIZCTEOSA-N	450.930	4.111	0	30	JIAC	in-vitro
CCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1	1047764	OJAMSDIUCQNMAB-UHFFFAOYSA-N	474.482	4.417	0	30	JIAC	
CC(C)(C)C(=O)O[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12	248245730	QIEBOFTWFMRXSD-VYGYDYRJSA-N	477.357	4.084	0	30	JIAC	
C[C@@H]1CC(=O)NN=C1c1ccc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1	33902591	WTYQSBSCFKPORW-OAQYLSRUSA-N	466.585	4.027	0	30	JIAC	
CC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CN1CCN(C(=O)c2ccc(C)cc2)CC1	13465030	URKINEKCISLZDP-UHFFFAOYSA-N	479.577	4.462	0	30	JIAC	
Cc1cc(NC(=O)NC(=O)c2ccccc2N(C)C)ccc1Oc1ncc(Br)cn1	585632	JNGQUJZDVFZPEN-UHFFFAOYSA-N	470.327	4.368	0	30	JIAC	
C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	8734651	RQQGBVBKYJAWLP-HNNXBMFYSA-N	464.572	4.064	0	30	JIAC	
O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCc1cn(Cc2ccccc2)c2ccccc12	888088397	WCXJREMIOMLCKW-UHFFFAOYSA-N	462.553	4.272	0	30	JIAC	
Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCC(=O)Nc1ccccc1	1039782	SVXHYKURPUZIPT-UHFFFAOYSA-N	493.536	4.204	0	30	JIAC	
O=C1c2ccccc2[C@]2(c3ccccc3)N1CCN2S(=O)(=O)c1cccc(C(F)(F)F)c1	1025193	XXJXPNCTMLBFKJ-JOCHJYFZSA-N	458.461	4.067	0	30	JIAC	
COc1cc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC	1041540	SZBPXECSHAEQPR-XZOQPEGZSA-N	465.477	4.417	0	30	JIAC	
CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1	101587082	QXYZJXCNTMMWEO-BERHBOFZSA-N	478.662	4.161	0	30	JIAC	
O=C(OCc1ccccc1)[C@H]1C[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	1565503655	ZFJHGUYDNRIHRX-UQBPGWFLSA-N	471.509	4.454	0	30	JIAC	
O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	3137718	KFWMYPDNNIKVNJ-UHFFFAOYSA-N	477.917	4.359	0	30	JIAC	
COc1cccc(OC)c1C(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1	1048482	JRICMDUZKAAYHF-UHFFFAOYSA-N	460.559	4.338	0	30	JIAC	
Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccc2c(c1)OCCO2	1035895	BGVJEQBQMPQUMW-UHFFFAOYSA-N	450.442	4.097	0	30	JIAC	
C[C@@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	8734652	RQQGBVBKYJAWLP-OAHLLOKOSA-N	464.572	4.064	0	30	JIAC	
C[C@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	38175135	LSQGWMYMIHQKSA-ZVPCKFNKSA-N	480.645	4.041	0	30	JIAC	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]1C(=O)O	1535642510	KHADWPYDUWQNFN-IFMALSPDSA-N	466.534	4.235	0	30	JIAC	
C[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	1024805	XIYUSLRZIXFZLK-ROUUACIJSA-N	488.540	4.211	0	30	JIAC	
CCOC(=O)c1cc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)on1	1047990	NAMYBLZQPYJJOB-UHFFFAOYSA-N	460.455	4.109	0	30	JIAC	
O=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	35571123	IATOJRLPKGBMMC-VWLOTQADSA-N	486.524	4.343	0	30	JIAC	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	20432110	WIJPQVDBWKOPRF-UHFFFAOYSA-N	453.408	4.020	0	30	JIAC	
CO[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	200152600	MOKYEUQDXDKNDX-YTZCDUBRSA-N	464.558	4.106	0	30	JIAC	
C[C@H](CCC[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)C(=O)O	118924904	CNWPIIOQKZNXBB-BPCAGENTSA-N	450.660	4.475	0	30	JIAC	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OC(C)=O	123478973	MWUBEKFSCVGPKW-OYYDADKJSA-N	462.627	4.316	0	30	JIAC	in-vitro
COC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1	196416353	OPMAUHRCSZDMHG-HHHXNRCGSA-N	490.559	4.406	0	30	JIAC	
C[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O1	35653253	RYPRQSQRWYABQL-INPPHVCUSA-N	460.482	4.430	0	30	JIAC	
CC(C)(C)OC(=O)CC[C@@H]1NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4ccoc4c3)N2C1=O	38404526	FVBZJLYDEWQNHM-VVZHRXSXSA-N	499.567	4.377	0	30	JIAC	
O[C@@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1	13463779	DEXPLCIUOWIUDC-CYBMUJFWSA-N	465.303	4.118	0	30	JIAC	
Cn1cc(Br)c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	3120065	VAKYTSSDPWNMKR-UHFFFAOYSA-N	452.174	4.021	0	30	JIAC	
COc1ccc(NC(=O)[C@H](C)ONC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	1042420	OFSACWPQOZXZCV-JTQLQIEISA-N	450.335	4.421	0	30	JIAC	
COC(=O)c1cc(C#N)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1C(OC)OC	1031807	SGYYQYPWKPYAOE-UHFFFAOYSA-N	457.386	4.109	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1C(=O)O	1535642518	KHADWPYDUWQNFN-UNMCSNQZSA-N	466.534	4.235	0	30	JIAC	
O=C(O)/C(=C/c1cc(I)c(O)c(I)c1)c1ccccc1	31771121	XHJGWIGENJUFRC-IZZDOVSWSA-N	492.050	4.227	0	30	JIAC	
O=C(Oc1ccc(C(=O)C2CCN(C[C@H]3COc4ccccc4O3)CC2)cc1)c1cccnc1	39471930	HBSHVRPJOJBAFU-QHCPKHFHSA-N	458.514	4.036	0	30	JIAC	
O=S(=O)(CS(=O)(=O)Oc1cc(Cl)cc(Cl)c1)Oc1cc(Cl)cc(Cl)c1	2157289	LGDLHANKJWYRJQ-UHFFFAOYSA-N	466.147	4.375	0	30	JIAC	
CCOC(=O)c1ccc(CCN(CC)CCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	32131092	DNABOXHEQOCGIJ-UHFFFAOYSA-N	487.593	4.391	0	30	JIAC	
Cc1nc(-c2cnccn2)sc1C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19924906	WHLUDDPSIUCGAG-UHFFFAOYSA-N	453.571	4.436	0	30	JIAC	
CC(C)(C)OC(=O)N[C@@H](CC1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O	723023188	NFKIIQLLEVUBHW-QFIPXVFZSA-N	466.534	4.235	0	30	JIAC	
CCOC(=O)[C@]1(c2ccc(OCc3ccccc3)cc2)OC(C)(C)[C@](C)(C(=O)OCC)N1C	604970613	LLUGVXLMWGDWKQ-UIOOFZCWSA-N	455.551	4.044	0	30	JIAC	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	77303012	XRRQNVSMIVDBQX-SEFGFODJSA-N	476.569	4.247	0	30	JIAC	in-vitro
CCCc1cnc(N2CCN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)CC2)nc1	1032978	QJGGZCATBYQIDF-UHFFFAOYSA-N	451.017	4.117	0	30	JIAC	
CC(C)(C)C(=O)O[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]12	215748924	QIEBOFTWFMRXSD-ZYKCCNLVSA-N	477.357	4.084	0	30	JIAC	
O=S(=O)(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)c1cc(Cl)ccc1Cl	20412749	KHVZMMOVRYMNIF-UHFFFAOYSA-N	494.847	4.272	0	30	JIAC	
C[S@](=O)(=NS(=O)(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	100216401	MQOWQYKRRJWUPW-HHHXNRCGSA-N	455.966	4.466	0	30	JIAC	
Cc1ncc(CSCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(CO)c1O	1033175	XIUWWYVOLKAHMC-UHFFFAOYSA-N	454.392	4.497	0	30	JIAC	
CCn1c(SCC(N)=O)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N	8637262	PBQNVFFYVXMHBX-UHFFFAOYSA-N	460.519	4.193	0	30	JIAC	
NCCCC[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)c2cccc3cccc(c23)C1=O	31438956	SKTZBPMJOISOAX-NGSVYCESSA-N	459.590	4.018	0	30	JIAC	
COc1ccc(OC)c(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1	20223988	GZOZWAHHFYVPFO-UHFFFAOYSA-N	460.909	4.290	0	30	JIAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N(c1ccccc1)[S@@](C)=O	1037695	WLGMPLAWMQIDMI-MHZLTWQESA-N	453.994	4.483	0	30	JIAC	
Cc1ccc(Cl)cc1N1CCN(C=C(C#N)S(=O)(=O)c2ccc(Br)cc2)CC1	6110674	AZOGVEKKODODNU-UHFFFAOYSA-N	480.815	4.372	0	30	JIAC	
CSCC[C@@H](NC(=O)c1c(-c2c(C)nn(C)c2Oc2ccc(Cl)cc2)noc1C)C(=O)O	1615773666	FOTURWCSDXYPOT-OAHLLOKOSA-N	478.958	4.074	0	30	JIAC	
COc1ccc(OC)c(S(=O)(=O)Oc2ccc3ccccc3c2I)c1	8648784	GMNAVFJOVJYTSE-UHFFFAOYSA-N	470.284	4.229	0	30	JIAC	
O=S(=O)(CS(=O)(=O)Oc1ccc(Cl)c(Cl)c1)Oc1ccc(Cl)c(Cl)c1	2157291	PGZOAUXWXWQTOB-UHFFFAOYSA-N	466.147	4.375	0	30	JIAC	
Cc1ccc(S(=O)(=O)NNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	1041735	YKOLIMJCVBKXOP-UHFFFAOYSA-N	457.421	4.213	0	30	JIAC	
CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5	100378231	RMRJXGBAOAMLHD-NXDPSXAWSA-N	467.650	4.414	0	30	JIAC	in-vitro
CC(C)(C)OC(=O)CC[C@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C3CCCCC3)N2C1=O	6005190	ICGYPZZDGBLMPO-DPLHUUCSSA-N	465.594	4.163	0	30	JIAC	
COc1ccc(C(OCCOCCOCCOCCO)(c2ccccc2)c2ccc(OC)cc2)cc1	43163783	URBJWDNLBGXKJQ-UHFFFAOYSA-N	496.600	4.054	0	30	JIAC	
COc1ccc(NC(=O)[C@@H](C)ONC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	1042421	OFSACWPQOZXZCV-SNVBAGLBSA-N	450.335	4.421	0	30	JIAC	
Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1	13463847	XJFDFFSBIHZBSK-HSZRJFAPSA-N	457.368	4.008	0	30	JIAC	
CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	1037239	UIZBRYXRYSUNQO-UHFFFAOYSA-N	493.796	4.461	0	30	JIAC	
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1	1045842	LCPABKSDECURBC-UHFFFAOYSA-N	456.502	4.212	0	30	JIAC	
COC1(OC)C(c2cccc3ccccc23)=c2ccccc2=CC1(Br)Br	222893950	BGSSYILNIONEEW-UHFFFAOYSA-N	474.192	4.308	0	30	JIAC	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N[C@@H](CC(C)C)C(=O)O	1615773791	ROLVTKGAEGAHCW-INIZCTEOSA-N	460.918	4.367	0	30	JIAC	
CCOC(=O)CSc1ccc2c3c(cccc13)C(=O)N(CCc1ccc(OC)c(OC)c1)C2=O	8648735	WVFKKXQICGVMKR-UHFFFAOYSA-N	479.554	4.351	0	30	JIAC	
COc1ccc(C(=O)Nc2ccc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2)cc1	13469247	ZAFFTCLUZNLHGZ-UHFFFAOYSA-N	457.456	4.083	0	30	JIAC	
Cc1nc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cn1C	1032422	JOVUSMICZFXSHE-UHFFFAOYSA-N	467.498	4.462	0	30	JIAC	
CC(C)(C)OC(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCCCC3)N2C1=O	6005197	ICGYPZZDGBLMPO-AWRGLXIESA-N	465.594	4.163	0	30	JIAC	
O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN2CC[C@H](OCc3ccccc3)[C@H]12	96327088	UBDKXRZKMHQDHG-MUPNWXRXSA-N	459.586	4.191	0	30	JIAC	
Cc1ccc(S(=O)(=O)CCN2CCN(c3cc(C(F)(F)F)nc4ccc(C)cc34)CC2)cc1	19835317	DZRZYAPKVLWLKS-UHFFFAOYSA-N	477.552	4.466	0	30	JIAC	
CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]1C(=O)O	1535642513	KHADWPYDUWQNFN-IRLDBZIGSA-N	466.534	4.235	0	30	JIAC	
COc1ccc(Cl)cc1NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1	607915	LXOXCADHKCVBOZ-UHFFFAOYSA-N	488.997	4.319	0	30	JIAC	in-man
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12	248071452	YGFJFPYQZCZNIH-BYXVQRNISA-N	460.580	4.114	0	30	JIAC	
COc1ccc(CCN2CSC(=S)N(CCc3ccc(OC)c(OC)c3)C2)cc1OC	20223264	UKOMXNJCDWIWSI-UHFFFAOYSA-N	462.637	4.057	0	30	JIAC	
CC(C)(C)OC(=O)N1CCc2cccc(C=CC(=O)N3CCN(c4ccc(F)cc4)CC3)c21	2265279301	MPWHBRHTNWQVCC-UHFFFAOYSA-N	451.542	4.485	0	30	JIAC	
Cn1c(C[C@@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	1039272	PPYJSPPNABMNKU-INIZCTEOSA-N	493.536	4.220	0	30	JIAC	
COc1ccc(Cc2nnc(SCc3ccc(C(N)=O)cc3)n2-c2ccc(F)cc2)cc1OC	1033391	ZKWZMZGAWQAOPE-UHFFFAOYSA-N	478.549	4.406	0	30	JIAC	
COc1cc(C(=O)NN=Cc2cccc(OCc3cnc(Cl)s3)c2)cc(OC)c1OC	254877426	LQTYFLXQKSDLLZ-UHFFFAOYSA-N	461.927	4.165	0	30	JIAC	
CCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N21	26955700	MEEBXRJBMMFPQG-NJYVYQBISA-N	453.583	4.163	0	30	JIAC	
NCCCC[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)c2cccc3cccc(c23)C1=O	31438959	SKTZBPMJOISOAX-XJRHHUCISA-N	459.590	4.018	0	30	JIAC	
O=C1C(=NNc2ccc(F)cc2)c2ccccc2N1CN1CCN(c2cccc(Cl)c2)CC1	254419911	NLJCCAMCYDIJAA-UHFFFAOYSA-N	463.944	4.422	0	30	JIAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)n1	1033572	XZOWOEVFKOJJFM-UHFFFAOYSA-N	481.456	4.437	0	30	JIAC	
COc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1	8616635	OTPXFDNEIWKIRR-OAQYLSRUSA-N	490.629	4.365	0	30	JIAC	
FC(F)(F)COc1cc(-c2nnc(S)n2Cc2ccco2)cc(OCC(F)(F)F)n1	3467900	FQBPUMZBANJCGI-UHFFFAOYSA-N	454.352	4.152	0	30	JIAC	
COC(=O)[C@@](O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1)C(F)(F)F	3103335	IMSBTTILPJFCEH-KRWDZBQOSA-N	452.212	4.177	0	30	JIAC	
CCOC(=O)C1=NN(c2ccc(C)cc2)/C(=C/C2=NCCc3cc(OC)c(OC)cc32)S1	8636967	ARZMZCCKTTZEFH-HMAPJEAMSA-N	451.548	4.329	0	30	JIAC	
Cn1c(C[C@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1	1039273	PPYJSPPNABMNKU-MRXNPFEDSA-N	493.536	4.220	0	30	JIAC	
CC(C)(C)OC(=O)N1CC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1	306662095	PCSWKRBWODDRJK-JOCHJYFZSA-N	466.534	4.235	0	30	JIAC	
CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCN(c3ccccc3)CC2)s1	35601095	XAJXAOXVNFLTOY-UHFFFAOYSA-N	463.603	4.311	0	30	JIAC	
Cc1ccc(I)c(C(=O)OCC(=O)c2ccc(Br)cc2)c1	1043749	KWEUTPKMQPBASJ-UHFFFAOYSA-N	459.077	4.402	0	30	JIAC	
NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1	31318695	AOQMRUTZEYVDIL-UHFFFAOYSA-N	460.790	4.401	0	30	JIAC	endogenous,in-man
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1	118922652	WENNXORDXYGDTP-WUAHQTHMSA-N	490.725	4.437	0	30	JIAC	
COc1ccc(OC[C@@H](O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1	8616637	OTPXFDNEIWKIRR-NRFANRHFSA-N	490.629	4.365	0	30	JIAC	
Oc1cc2c(O)c(c1)Cc1cc(O)cc(c1O)Cc1cc(O)cc(c1O)Cc1cc(O)cc(c1O)C2	96347054	WBUQEMVOXCMEQB-UHFFFAOYSA-N	488.492	4.008	0	30	JIAC	
CC1=CC(=O)[C@H](CC2=C(C)C(=O)c3ccccc3C2=O)[C@]2(C)c3c(cc(C)c(O)c3C)O[C@@]12O	138000134	UUXDAPQJDODAHD-UASRBLEQSA-N	458.510	4.279	0	30	JIAC	
CCOC(=O)C1=C(Nc2ccc(OC(=O)c3ccccc3Cl)cc2)C(=O)N(C(C)(C)C)C1	1038619	AWYQHERDODILNF-UHFFFAOYSA-N	456.926	4.429	0	30	JIAC	
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)on4)s3)CC2)cc1	1033780	UTKBXGQNPKLNSH-UHFFFAOYSA-N	485.509	4.135	0	30	JIAC	
O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20223985	SBLKQUPOVXEMDD-UHFFFAOYSA-N	455.889	4.418	0	30	JIAC	
CC(C)(C)C(=O)O[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]12	8648221	QIEBOFTWFMRXSD-QGDIXAPHSA-N	477.357	4.084	0	30	JIAC	
[N-]=[N+]=Nc1ccc(S(=O)(=O)c2cc(=O)oc3ccccc23)cc1I	223774159	DAJYDJIXMYCOPO-UHFFFAOYSA-N	453.217	4.172	0	30	JIAC	
CCOC(=O)Cn1nc(C)c(-c2ccc3c(c2)OCCn2cc(-c4nc(C)nn4C(C)C)nc2-3)c1C	2265369621	QCKDGFJEDGEDNW-UHFFFAOYSA-N	489.580	4.134	0	30	JIAC	
[N-]=[N+]=NCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21	205997784	JQDJGCPZDAATOX-UHFFFAOYSA-N	458.430	4.096	0	30	JIAC	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O	257547116	SWTDXMBCOHIACK-RXLPKTERSA-N	468.546	4.220	0	30	JIAC	
COC(=O)/C(C)=C/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	263589897	SZDHRKMCESZUCV-GKXULVDDSA-N	462.671	4.483	0	30	JIAC	
O=C(CN1CCN(c2ccccc2)CC1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1cccs1	63598735	BCDODJWKMCCMSB-YIXXDRMTSA-N	456.615	4.420	0	30	JIAC	
CC1=CC(=O)[C@H](CC2=C(C)C(=O)c3ccccc3C2=O)[C@@]2(C)c3c(cc(C)c(O)c3C)O[C@@]12O	138000026	UUXDAPQJDODAHD-IIZLTXOPSA-N	458.510	4.279	0	30	JIAC	
COc1ccccc1N1CCN(CCCCC(=O)c2ccc(SC)c(NC(N)=O)c2)CC1	33878402	WIDHQVYDOHHBFY-UHFFFAOYSA-N	456.612	4.083	0	30	JIAC	
N[C@H](Cc1c(F)c(F)c(F)c(F)c1F)[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	71613271	OPIMQQYQXGZBNF-QZTJIDSGSA-N	491.412	4.308	0	30	JIAC	
C[S@@](=O)(=NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1)c1ccc(Cl)cc1	12367095	DCGREWXIQYHVKO-SANMLTNESA-N	476.022	4.080	0	30	JIAC	
CC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(C(=O)c2ccc(C)cc2)CC1	13465045	BXUXAXPWXICTSA-UHFFFAOYSA-N	461.587	4.323	0	30	JIAC	
CCCCCCN1CCC[C@@H](C(=O)N2CCN(C(=O)[C@@H]3CCCN(CCCCCC)C3)CC2)C1	31430002	PENPGXZRBZXSOX-CLJLJLNGSA-N	476.750	4.242	0	30	JIAC	
Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCS[C@@H]2c2ccc(Br)cc2)cc1[N+](=O)[O-]	38806772	UZOQEADNCKYNAR-MRXNPFEDSA-N	488.341	4.010	0	30	JIAC	
CC(=O)[C@@H](/N=N/c1ccc(N2Nc3ccc(C)cc3N2S(=O)(=O)O)cc1)C(=O)Nc1ccccc1	238790377	IHNCEJQPWXOPIF-VQAHOFKPSA-N	494.533	4.046	0	30	JIAC	
COC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccccn3)cc2)c(C(F)(F)F)s1	1032211	OIAIFBAWEQRNFX-UHFFFAOYSA-N	456.467	4.094	0	30	JIAC	
CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)c(F)c1F)C(F)(F)F	3138084	JQXMHBUHNGAENJ-QGZVFWFLSA-N	454.754	4.421	0	30	JIAC	
COC(=O)[C@](O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1)C(F)(F)F	3103334	IMSBTTILPJFCEH-QGZVFWFLSA-N	452.212	4.177	0	30	JIAC	
CC(C)(C)OC(=O)NC1(C(=O)O)CC(CNC(=O)OCC2c3ccccc3-c3ccccc32)C1	958536217	GIRRDVQOTGEKRB-UHFFFAOYSA-N	466.534	4.283	0	30	JIAC	
CC(C)(C)OC(=O)CC[C@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCCCC3)N2C1=O	6005196	ICGYPZZDGBLMPO-ZFGGDYGUSA-N	465.594	4.163	0	30	JIAC	
CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@H]21	96030390	ANVXHKJGHXLLPK-ZNYOWEIWSA-N	450.616	4.194	0	30	JIAC	
O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	1040360	VFNVPDFJOGDOIU-UHFFFAOYSA-N	472.817	4.223	0	30	JIAC	
Cc1cn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	33590703	GFDJOSNZNLVRCL-JIMJEQGWSA-N	486.543	4.479	0	30	JIAC	in-vitro
Cc1c(S(=O)(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cnn1-c1ccccc1	19924939	ASGRHDCEUSNETI-UHFFFAOYSA-N	470.598	4.257	0	30	JIAC	
CCOC(=O)c1c2c(nn1C1CCN(C(=O)OCc3ccccc3)CC1)CN(C(=O)OC(C)(C)C)C2	953019332	SFFSVGKUAQBMJT-UHFFFAOYSA-N	498.580	4.284	0	30	JIAC	
O=C(O)c1cc(C(=O)O)cc(-c2c(F)c(F)c(-c3cc(C(=O)O)cc(C(=O)O)c3)c(F)c2F)c1	642881554	TYPODEXFRPHZNH-UHFFFAOYSA-N	478.306	4.370	0	30	JIAC	
CCOC(=O)[C@@]1(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC(=O)N(Cc2ccccc2)C1	96327273	WLCXFYNUSPRYBT-LJAQVGFWSA-N	470.569	4.197	0	30	JIAC	
N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	71613274	OPIMQQYQXGZBNF-ZWKOTPCHSA-N	491.412	4.308	0	30	JIAC	
Cc1nc2ccc(Br)cc2c(=O)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1	1033196	WCHOMRBOPYUJKC-UHFFFAOYSA-N	468.273	4.312	0	30	JIAC	
O=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1	20443359	OBIIIJJDTMSOQS-UHFFFAOYSA-N	453.586	4.470	0	30	JIAC	
O=C(OCc1ccccc1)[C@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	1565503654	ZFJHGUYDNRIHRX-DFBJGRDBSA-N	471.509	4.454	0	30	JIAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)NCCCN1CCOCC1	19835074	OUTSZKAXSRSZIE-UHFFFAOYSA-N	488.588	4.362	0	30	JIAC	
COC(=O)C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@@H]3C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O	257547118	SWTDXMBCOHIACK-YXGJQYPUSA-N	468.546	4.220	0	30	JIAC	
O=C(Oc1ccc(C(=O)C2CCN(C[C@@H]3COc4ccccc4O3)CC2)cc1)c1cccnc1	39471931	HBSHVRPJOJBAFU-HSZRJFAPSA-N	458.514	4.036	0	30	JIAC	
C=CC[C@@H](Cn1cc(I)c2c(Cl)ncnc21)NC(=O)OC(C)(C)C	149785013	CNQPKDQMJKJBSY-JTQLQIEISA-N	462.719	4.159	0	30	JIAC	
O=C(Nc1ccc(N2CCOCC2)cc1Cl)C1CCN(C(=O)OCc2ccccc2)CC1	8628215	OGUGMAYGDKVDSY-UHFFFAOYSA-N	457.958	4.164	0	30	JIAC	
Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccc(OCc3ccccc3)cc2)cc1	1030756	AFDZXFYNTBOJTE-UHFFFAOYSA-N	481.599	4.014	0	30	JIAC	
O=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	1037012	HXCDBJJBFWQERF-UHFFFAOYSA-N	494.457	4.236	0	30	JIAC