smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCN1Cc2c(n(CC(=O)c3ccc(F)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	12340588	GETCMWNNPPPNQV-UHFFFAOYSA-N	458.493	3.941	0	30	JHAC	
O=S(=O)(NCCCCN1CCN(c2ncccc2C(F)(F)F)CC1)c1ccc(Cl)cc1	12369367	FGTLOAVDBSVORA-UHFFFAOYSA-N	476.952	3.635	0	30	JHAC	
CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1	4217449	IMOLVSPMDGCLMB-UHFFFAOYSA-N	498.620	3.737	0	30	JHAC	in-man
CCOC(=O)[C@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1ccccc1Cl)C(F)(F)F	20432333	KIBHMYXRXQXQHZ-NRFANRHFSA-N	488.890	3.741	0	30	JHAC	
CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	72266897	FMHQJXGMLMSMLC-SSNLBHBFSA-N	478.659	3.610	0	30	JHAC	
O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(Cc2ccccc2)CC1	19924700	GENQQMHOKLNIGR-UHFFFAOYSA-N	457.499	3.928	0	30	JHAC	
Cc1c(CO)c(=O)oc2cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc12	31415727	KSEGSVAXULZZCC-UHFFFAOYSA-N	456.970	3.834	0	30	JHAC	
CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)o1	12340756	YJMGVHZXTWSYCO-UHFFFAOYSA-N	455.521	3.891	0	30	JHAC	
CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	100255533	HTXNQLJFRVXKOL-HXUWFJFHSA-N	468.481	3.831	0	30	JHAC	
CCCCN1C(=O)/C(=C\C=C2\Oc3ccccc3N2CC[C@@H](C)S(=O)(=O)O)N(CC)C1=S	238791503	SNNXWVNRYYFHES-MKVHJYBWSA-N	479.624	3.526	0	30	JHAC	
COc1ccc(CCn2cnc(=O)c(C#N)c2CC=NOCc2ccc(Cl)cc2)cc1OC	254485326	QHMXCPWNBANUPG-UHFFFAOYSA-N	466.925	3.773	0	30	JHAC	
O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	19880019	LQJQYHVGMQGFDO-UHFFFAOYSA-N	479.934	3.944	0	30	JHAC	
CC(C)(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	36014449	JJHAIZKWNSVZPQ-UHFFFAOYSA-N	473.508	3.695	0	30	JHAC	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	72099485	CGMUHSNJRXPSSA-UAGBHOFDSA-N	490.508	3.923	0	30	JHAC	
CCOC(=O)c1c2c(nn1[C@H]1CCN(Cc3ccccc3)C1)CCN(C(=O)OC(C)(C)C)C2	953019458	KAQJPBMSJAOKST-IBGZPJMESA-N	454.571	3.800	0	30	JHAC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccc4c(c3)OCCCO4)cs2)c(=O)c2ccccc12	1046835	UKDUGZRVOFEONW-UHFFFAOYSA-N	477.542	3.835	0	30	JHAC	
COc1ccc(-n2ncc(NC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C)cc1	13465631	KIVBCPYNVJOBPF-UHFFFAOYSA-N	460.460	3.957	0	30	JHAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	1034153	YHIVKJFUUSIYCU-RUZDIDTESA-N	473.529	3.782	0	30	JHAC	
CCS(=O)(=O)Nc1ccc(Oc2ccc(C)cc2C)c(C2=CN(C)C(=O)[C@H]3NC=C[C@H]23)c1	669367224	VMPBKWWLNKOTNO-JPYJTQIMSA-N	453.564	3.772	0	30	JHAC	
Cn1c(=O)c(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(N)n(-c2ccc(F)cc2)c1=O	34014791	ISNRNGMGJWVODT-UHFFFAOYSA-N	482.556	3.810	0	30	JHAC	
FC(F)(F)c1ccc(N2CCCN(C(=S)Nc3ccccc3N3CCOCC3)CC2)nc1	20405931	UXUHOFINUWSJRI-UHFFFAOYSA-N	465.545	3.846	0	30	JHAC	
CCC(C)(C)c1cc(/N=N/[C@H]2C(=O)N(c3cccc(S(N)(=O)=O)c3)N=C2C)c(O)c([N+](=O)[O-])c1	111900994	MBPFRQUBNCXWGR-IUBFCHALSA-N	488.526	3.510	0	30	JHAC	
CCOC(=O)[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1C(=O)NN=Cc1ccc(Cl)cc1	254341109	BSWWHGFDLXIWBC-KSZLIROESA-N	481.858	3.873	0	30	JHAC	
Cc1cc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)cc1Cl	111403172	QFEWOTSBMWXFIZ-QZQOTICOSA-N	471.900	3.998	0	30	JHAC	
C[C@H](C/C=C/[C@@H]1[C@H](O)C[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]21O)CCC[C@@H]1CCC(=O)O1	267331287	ZPWQQPUJVCZMSY-MRHCRKSMSA-N	469.622	3.550	0	30	JHAC	
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O	34186304	QNLLWVSHZXSUNF-GOTSBHOMSA-N	480.605	3.830	0	30	JHAC	in-vitro
O=C(CN1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(I)cc1	2265276241	GQWGKCIYTXJMJE-UHFFFAOYSA-N	461.347	3.561	0	30	JHAC	
O[C@@H](COc1cccc(C(F)(F)F)c1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1	19834593	VYBOSIDGOCLFAG-GOSISDBHSA-N	464.513	3.786	0	30	JHAC	
CCOC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(-c2ccnc(SC)n2)s1	12367370	VWGHBADCPXLKRW-UHFFFAOYSA-N	467.594	3.664	0	30	JHAC	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN	33611254	IGTHUKCHFWQYHW-AVQMFFATSA-N	451.744	3.644	0	30	JHAC	
O=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1	33986130	OAXKCKGNLUUHEF-UHFFFAOYSA-N	461.514	3.859	0	30	JHAC	
O=S(=O)(O)c1ccc2cc(Nc3cccc4c(O)c(S(=O)(=O)O)ccc34)ccc2c1O	1995731	KDAAAKLXBBPAHF-UHFFFAOYSA-N	461.473	3.641	0	30	JHAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC=O)[C@@]21C)[C@@]1(C)CC[C@@H](OC=O)C[C@H]1C[C@H]3OC=O	118915978	OHJFKWAMNYLNEV-OCCHXLOTSA-N	492.609	3.991	0	30	JHAC	in-vitro
Cc1ccc(F)cc1NC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1cc(Cl)ccc1Cl	1033844	AYAAYIDUPACKDO-KRWDZBQOSA-N	453.301	3.802	0	30	JHAC	
COC(=O)c1cc(NC(=O)/C=C/c2ccc(OC)c(OC)c2Cl)ccc1N1CCOCC1	1029002	UGRMJRXBGRPVNL-WEVVVXLNSA-N	460.914	3.632	0	30	JHAC	
CSc1nnc(-c2ccc(S(=O)(=O)N=[S@@](C)(=O)c3ccc(Cl)cc3)s2)n1C	12367039	FCJQHTAGZNGIJK-SANMLTNESA-N	463.031	3.765	0	30	JHAC	
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2ccc(Cl)cc2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254341098	BSWWHGFDLXIWBC-BZSNNMDCSA-N	481.858	3.873	0	30	JHAC	
O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1	19834714	KRWREBAAFPJYRW-UHFFFAOYSA-N	454.618	3.742	0	30	JHAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)c1c(F)cccc1Cl)Nc1cc(Cl)ccc1Cl	1033860	KXNNEFUYGWENJK-HNNXBMFYSA-N	458.704	3.755	0	30	JHAC	
Cn1nc(-c2ccc(S(=O)(=O)Nc3ccccc3N3CCOCC3)s2)cc1C(F)(F)F	1033568	XRLPVGNGJFGDKB-UHFFFAOYSA-N	472.514	3.805	0	30	JHAC	
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C	239358416	NGGMYCMLYOUNGM-FWLVDMNMSA-N	458.551	3.915	0	30	JHAC	
ClC1=C(Cl)[C@@]2(Cl)[C@@H](COC[C@H]3CO3)[C@@H](COC[C@@H]3CO3)[C@@]1(Cl)C2(Cl)Cl	255994708	PLSOUCDUZDMQJZ-FKLBQPBDSA-N	473.007	3.895	0	30	JHAC	
COC(=O)CC/C(C)=C/Cc1c(O)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2	22062895	KVUPZJOYMPITMD-VIZOYTHASA-N	474.531	3.889	0	30	JHAC	in-vitro
COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC[C@H](OC(N)=O)c2ccc(F)cc2)CC1	118666544	KGMMSPVVHZGPHL-NRFANRHFSA-N	492.979	3.738	0	30	JHAC	investigational
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	22065723	ZNAYHAPFFQRGES-SVXFZJLFSA-N	458.599	3.599	0	30	JHAC	
CC(=O)OCC(=O)[C@@]1(Br)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	34064595	PYWORDXOTRDYQA-WMHQAVGRSA-N	477.395	3.938	0	30	JHAC	
CCCCN1Cc2c(n(CC(=O)Nc3ccc(F)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	8636567	OSASBMSHVPKFLO-UHFFFAOYSA-N	473.508	3.697	0	30	JHAC	
Cn1c(C[C@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)Nc1ccc(Cl)cc1	12367272	AIAHLCAZMJZTLD-MRXNPFEDSA-N	459.984	3.855	0	30	JHAC	
NCCCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	953075800	NWVFJQUNGMOGJP-UHFFFAOYSA-N	474.513	3.915	0	30	JHAC	
COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12	20421465	CPYNCMVBCMMXAC-UHFFFAOYSA-N	499.536	3.921	0	30	JHAC	
CCOC(=O)[C@@H]1[C@H](C(=O)NN=Cc2ccc(Cl)cc2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254341115	BSWWHGFDLXIWBC-KURKYZTESA-N	481.858	3.873	0	30	JHAC	
CC(C)(C)OC(=O)CCCCCCCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1857524150	XHFRZVFJJQOBAQ-GOSISDBHSA-N	486.565	3.539	0	30	JHAC	
CCCCN1C(=O)/C(=C\C=C2\Oc3ccccc3N2CC[C@H](C)S(=O)(=O)O)N(CC)C1=S	238791504	SNNXWVNRYYFHES-LLFRRKAESA-N	479.624	3.526	0	30	JHAC	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(Cl)cc1S(=O)(=O)O	38637630	VHBBLWNQISSFNW-FMQUCBEESA-N	457.873	3.690	0	30	JHAC	
O=S(=O)(O)c1cc2ccccc2cc1Cc1cc(O)ccc1S(=O)(=O)c1ccc(O)cc1	31361868	ZFPWKZMBHSQTMV-UHFFFAOYSA-N	470.524	3.921	0	30	JHAC	
CC(C)(C)NC[C@@H](O)c1ccc(O)c(COCc2cc([C@H](O)CNC(C)(C)C)ccc2O)c1	206174516	DOEYIHXSVMYOHZ-DNQXCXABSA-N	460.615	3.658	0	30	JHAC	
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C	239358417	NGGMYCMLYOUNGM-HXZXKDCBSA-N	458.551	3.915	0	30	JHAC	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	44169454	CGMUHSNJRXPSSA-PXPVAGRKSA-N	490.508	3.923	0	30	JHAC	in-vitro
Cc1nc2ccccn2c(=O)c1CCN1CCC(Nc2nc3cccnc3n2Cc2ccco2)CC1	4214938	LNSHWIZFFHXFPQ-UHFFFAOYSA-N	483.576	3.508	0	30	JHAC	in-man
CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	199909146	RXTZJMBUUNMILB-ZGLCYIBRSA-N	486.561	3.539	0	30	JHAC	
CC1=CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1	299754812	UUEMCTQRMWHDRM-QHWMMSMNSA-N	468.509	3.589	0	30	JHAC	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)N1CCOCC1	1028850	DLTYEWCPNZZIIP-UHFFFAOYSA-N	450.347	3.643	0	30	JHAC	
O=C(Cn1nc2c(cc1=O)CCCCC2)NCCc1cn(Cc2ccccc2)c2ccccc12	888088327	LLJFNUBPVLIRFB-UHFFFAOYSA-N	454.574	3.874	0	30	JHAC	
CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1N1CCC(C(=O)OCC)CC1)C(=O)OCC	8616839	GQYCCTOENKXCCD-UHFFFAOYSA-N	486.487	3.907	0	30	JHAC	
O=C(NCc1ccccn1)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1	1038731	XXDWNOKLVDUGIA-UHFFFAOYSA-N	481.521	3.991	0	30	JHAC	
CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	12339549	XJKNQPQTQXKNOC-TZKYFUQOSA-N	476.481	3.666	0	30	JHAC	
CCOC(=O)c1nn([C@@H]2CCN(Cc3ccccc3)C2)c2c1CN(C(=O)OC(C)(C)C)CC2	953019505	LEEJJUMEUOTNGB-LJQANCHMSA-N	454.571	3.800	0	30	JHAC	
COc1ccc(C=C2CN(C)CC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	16958653	QIJNPXNDNGLJPA-UHFFFAOYSA-N	469.534	3.720	0	30	JHAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	100056181	CGMUHSNJRXPSSA-ULXNZBPTSA-N	490.508	3.923	0	30	JHAC	
CCS(=O)(=O)Nc1ccc(Oc2ccc(C)cc2C)c(C2=CN(C)C(=O)[C@@H]3NC=C[C@@H]23)c1	669367223	VMPBKWWLNKOTNO-FDDCHVKYSA-N	453.564	3.772	0	30	JHAC	
CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)[C@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C	599089	DKLVJXTUCNPMDC-QDEBQFNMSA-N	498.620	3.944	0	30	JHAC	in-man
O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(c2c(Cl)cncc2Cl)CC1	20230339	HUOSCYXERCRVGW-UHFFFAOYSA-N	456.273	3.798	0	30	JHAC	
Cn1c(=O)n(C)c2cc(NC(=O)CN3C[C@H]4CC[C@H](Cc5ccccc5Cl)[C@H]4C3)ccc21	536557742	ZKTWMGJAAOPLGO-YVWKXTFCSA-N	452.986	3.670	0	30	JHAC	
O=C(NC(=S)N[C@@]1(c2ccccc2F)CO[C@H](C(F)(F)C(F)(F)F)[C@H]1CO)c1ccccc1	953122236	JDYAEHPENPAHQX-SIXWZSSISA-N	492.441	3.530	0	30	JHAC	
CCOC(=O)[C@@H]1[C@H](C(=O)NN=Cc2c[nH]c3ccccc23)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254828045	DWIBABBXSRBGGR-AQNXPRMDSA-N	486.450	3.701	0	30	JHAC	
Cc1nn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c(C)c1Br	1038161	SJJQFRTXCGXQGY-UHFFFAOYSA-N	469.308	3.980	0	30	JHAC	
O=S(=O)(c1ccc(-n2cccn2)cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19880288	SPSGLBADABBKRY-UHFFFAOYSA-N	456.571	3.949	0	30	JHAC	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1	44699116	JUMIDJUZUBPQHV-JPHCZMGXSA-N	491.584	3.596	0	30	JHAC	in-vitro
O=S(=O)(O)c1cc(O)c2cc(Nc3ccc4cc(S(=O)(=O)O)cc(O)c4c3)ccc2c1	38611755	WGJDJIOVBVNPAU-UHFFFAOYSA-N	461.473	3.641	0	30	JHAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19835215	GZTSQHSXUJTAHK-UHFFFAOYSA-N	466.559	3.759	0	30	JHAC	
Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)sc2c(N3CCOCC3)nc(Cl)nc12	113280964	QNKVCXJZMUTEPJ-UHFFFAOYSA-N	468.023	3.542	0	30	JHAC	
CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	8616817	HTXNQLJFRVXKOL-FQEVSTJZSA-N	468.481	3.831	0	30	JHAC	
O=C(O)c1ccccc1C(c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1	38644370	JZQLKCZXPBEWDJ-UHFFFAOYSA-N	480.302	3.508	0	30	JHAC	
O=C(NCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1)c1ccc(Cl)cc1	1032473	CWVUBURAPUOJFF-UHFFFAOYSA-N	464.952	3.904	0	30	JHAC	
Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2)cc1	6102966	NQQOGPONAQXATD-UHFFFAOYSA-N	477.512	3.931	0	30	JHAC	
C[C@@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	44171193	KOELERLPRQKGLG-LOYIFYEOSA-N	474.465	3.610	0	30	JHAC	
O=S(=O)(NCc1ccccc1Br)c1ccc(I)cc1	15042204	HVCBHSIPYKDNIW-UHFFFAOYSA-N	452.111	3.532	0	30	JHAC	
CC(C)(C)OC(=O)N(Cc1ccc2cc(F)ccc2n1)[C@H]1[C@@H]2CN(c3ncc(C(=O)O)cn3)C[C@@H]21	1857792997	YPFKAIXULYDGFI-KXTWHKPSSA-N	479.512	3.734	0	30	JHAC	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1	44699117	JUMIDJUZUBPQHV-HWVUQVAQSA-N	491.584	3.596	0	30	JHAC	in-vitro
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	1034154	YHIVKJFUUSIYCU-VWLOTQADSA-N	473.529	3.782	0	30	JHAC	
COc1cc([C@@H](CC(=O)O)CC(=O)CNc2ccc3c(c2)OCCCO3)cc(OC)c1OC	8628182	IAQJODXIGSFUHT-OAHLLOKOSA-N	459.495	3.503	0	30	JHAC	
COC(=O)c1c(OC)ccc(NC(=O)NC(=O)c2c(OC)c(Cl)cc(Cl)c2OC)c1OC	1031339	UFFZXUVZMGXGMM-UHFFFAOYSA-N	487.292	3.776	0	30	JHAC	
Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN(Cc1ccccc1)Cc1ccccc1	8637016	NIUVTJZIJREQOG-UHFFFAOYSA-N	478.556	3.663	0	30	JHAC	
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2c[nH]c3ccccc23)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254828047	DWIBABBXSRBGGR-UFYCRDLUSA-N	486.450	3.701	0	30	JHAC	
COCCCn1c(CN2Cc3c(C)nn(C)c3OC[C@H]2COc2cccnc2)cc2ccccc21	725712222	HJJMCNDZSKBNRN-HSZRJFAPSA-N	475.593	3.957	0	30	JHAC	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1	396455555	PGLQEGSRFCVRHU-OAQYLSRUSA-N	452.360	3.875	0	30	JHAC	
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)Nc2ccc(OC)cc2)c1	2153018	GHOMBNNZMFSOOY-UHFFFAOYSA-N	490.559	3.810	0	30	JHAC	
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=N)[nH]nc(O)c32)C1	1857792528	QUYXPVXTKPTPCA-QGZVFWFLSA-N	456.506	3.753	0	30	JHAC	
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl	1048463	IPNXREGAACLNDC-UHFFFAOYSA-N	458.967	3.911	0	30	JHAC	
CCO[C@@]1(c2ccc(Cl)cc2)N=Cc2c(nnn2OCC(=O)c2ccc(Br)cc2)O1	704251	LSRBJKSWYZRXDY-HXUWFJFHSA-N	491.729	3.664	0	30	JHAC	
CCOC(=O)c1c2c(nn1[C@@H]1CCN(Cc3ccccc3)C1)CCN(C(=O)OC(C)(C)C)C2	953019459	KAQJPBMSJAOKST-LJQANCHMSA-N	454.571	3.800	0	30	JHAC	
O=C(OC[C@H]1CC(c2ccccc2)=NO1)c1cccc(C(=O)OC[C@H]2CC(c3ccccc3)=NO2)n1	1035301	BHUQMOMTBYDIEF-NHCUHLMSSA-N	485.496	3.782	0	30	JHAC	
O=C(O)[C@@H]1C[C@H](C2CCCCC2)CN1C(=O)C[P@@](=O)(O)CCCCc1ccc(O)cc1	97974965	DVLCIJJQVXIPRO-FPOVZHCZSA-N	451.500	3.867	0	30	JHAC	in-vitro
COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C	1032663	BVDGVNLALOBQMF-UHFFFAOYSA-N	457.430	3.903	0	30	JHAC	
COc1ccc(OC[C@@H](O)CNC(=O)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1	1032783	NTHNJISLBQFYLJ-INIZCTEOSA-N	496.006	3.721	0	30	JHAC	
COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	12340557	IBXCEHDUNQTQTE-XMMPIXPASA-N	488.544	3.635	0	30	JHAC	
O=S(=O)(NCCCl)c1cc(Cl)c(/N=N/c2ccc(N(CCO)CCO)cc2)cc1Cl	111421305	KYDCGDFUABSMKI-WCWDXBQESA-N	495.816	3.717	0	30	JHAC	
CC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	256294574	HJIKODJJEORHMZ-CGRPHTNLSA-N	494.713	3.780	0	30	JHAC	
Cc1nc2c(Br)cc(Br)cc2c(=O)n1CCOC(=O)CNc1ccccc1	1851619	MOPMVAJJRVXFKE-UHFFFAOYSA-N	495.171	3.885	0	30	JHAC	
COc1cc(CC(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1OCCN	13836610	QCXKDTJMFXXVLP-QHCPKHFHSA-N	484.637	3.756	0	30	JHAC	
COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	12369361	JKSULBQNGLIACU-UHFFFAOYSA-N	472.438	3.883	0	30	JHAC	
CC(C)(C)OC(=O)N1CCc2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c(C(=O)O)c2C1	953091099	UCKQNYFROBWJPV-UHFFFAOYSA-N	484.553	3.848	0	30	JHAC	
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2ccc(Cl)cc2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254341121	BSWWHGFDLXIWBC-SQNIBIBYSA-N	481.858	3.873	0	30	JHAC	
COc1ccc(-n2c(N)c(NC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(C)c2=O)cc1	39125243	CUFOZVYCUOHGGL-UHFFFAOYSA-N	494.592	3.680	0	30	JHAC	
Cc1cc(Cl)c(Cl)cc1C1=NN(c2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)CC1	31375274	DAWYDGTXTLYTEV-UHFFFAOYSA-N	477.391	3.578	0	30	JHAC	
CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3c(c4c5c(c6c7c(n2c6c41)CCCC7)C(=O)NC5)CCCC3	95092797	VJTABXDSZIOUGU-VCPDCAFQSA-N	474.605	3.805	0	30	JHAC	investigational
CCOC(=O)C1=C(Nc2ccc(OS(=O)(=O)c3ccccc3Cl)cc2)C(=O)N(C(C)(C)C)C1	2142095	QKRZBFBDBYUUEO-UHFFFAOYSA-N	492.981	3.978	0	30	JHAC	
CCN(CC)c1nc2c(C(=O)O)c(O)c(I)c(-n3cccc3)c2s1	1857635695	SEBJATZOIHUGAU-UHFFFAOYSA-N	457.293	3.942	0	30	JHAC	
Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1nccnc1C(=O)O	1029442	PSFBZPMKHLOAHQ-UHFFFAOYSA-N	459.306	3.865	0	30	JHAC	
COc1ccccc1N1CCN(C(=O)CC2(N3Cc4ccccc4C3=O)CCSCC2)CC1	1565524865	RJIITNFVZXPXQJ-UHFFFAOYSA-N	465.619	3.656	0	30	JHAC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncc(Br)cn2)CC1	1042067	PDOPBLZUQWQKPS-UHFFFAOYSA-N	480.725	3.957	0	30	JHAC	
O=C(Oc1nnc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1CC1)c1cccs1	8636698	XTTJXACQZHMRQH-UHFFFAOYSA-N	453.542	3.599	0	30	JHAC	
C/C(=N\NC(=O)[C@H](C)n1nc(C)c([N+](=O)[O-])c1C)c1ccccc1OC(=O)c1ccccc1[N+](=O)[O-]	33431573	RSTLDQUPZNMNBP-CBFMJHRQSA-N	494.464	3.637	0	30	JHAC	
COc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)cc1	20443611	WKCJYDRZBJFFNL-UHFFFAOYSA-N	451.470	3.773	0	30	JHAC	
COc1cc(OC)c(C(=O)Cc2cc(OC)c(OC)cc2I)c(OC)c1	21299402	SJBVYRLHFBCFAI-UHFFFAOYSA-N	472.275	3.760	0	30	JHAC	
COc1cc(CC(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1OCCN	3992372	QCXKDTJMFXXVLP-HSZRJFAPSA-N	484.637	3.756	0	30	JHAC	
COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)NCOC)C(C)C)ccc1OC	83291029	QZUNFRBXIUVXOY-SFTDATJTSA-N	496.645	3.929	0	30	JHAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	100056234	CGMUHSNJRXPSSA-IBDUDAEKSA-N	490.508	3.923	0	30	JHAC	
Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@@H](N6CCCCC6)C5)c34)cnn2C)cc1	256008517	WDWIMDKOXZZYHH-HXUWFJFHSA-N	456.598	3.804	0	30	JHAC	in-vitro
CCOC(=O)[C@@H]1[C@@H](C(=O)NN=Cc2c[nH]c3ccccc23)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	254828043	DWIBABBXSRBGGR-AABGKKOBSA-N	486.450	3.701	0	30	JHAC	
CCS(=O)(=O)Nc1ccc(Oc2ccc(C)cc2C)c(C2=CN(C)C(=O)[C@@H]3NC=C[C@H]23)c1	669367226	VMPBKWWLNKOTNO-WZONZLPQSA-N	453.564	3.772	0	30	JHAC	
COC(=O)C1=C(C)N(CCc2c[nH]c3ccc(OC)cc23)C(=O)C1=Cc1ccc2c(c1)OCO2	1399767	YOENIFUMLSXXKE-UHFFFAOYSA-N	460.486	3.821	0	30	JHAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(F)cc1	12340521	FLZROUQCZSSDMK-HSZRJFAPSA-N	476.508	3.766	0	30	JHAC	
COc1cc([C@H](CC(=O)O)CC(=O)CNc2ccc3c(c2)OCCCO3)cc(OC)c1OC	8618164	IAQJODXIGSFUHT-HNNXBMFYSA-N	459.495	3.503	0	30	JHAC	
CC1(C)C[C@H](CN2C=C(c3ccccc3)C(=O)[C@@]2(O)c2ccccc2C(=O)O)C(C)(C)N1O	33369587	DKXXAXJHECSNIA-DWXRJYCRSA-N	450.535	3.724	0	30	JHAC	
COc1ccccc1Oc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C	1035299	SWDMHWJBWBQZOH-UHFFFAOYSA-N	461.305	3.590	0	30	JHAC	
CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)cc(Sc2nnc(C(F)(F)F)n2C)c1=O	1047899	JBLGIYAJMDBWEQ-UHFFFAOYSA-N	493.389	3.727	0	30	JHAC	
C[C@H](C/C=C/[C@@H]1[C@H](O)C[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]21O)CCC[C@H]1CCC(=O)O1	267331280	ZPWQQPUJVCZMSY-GOLGEJBZSA-N	469.622	3.550	0	30	JHAC	
COC(=O)c1sccc1S(=O)(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19835219	PWFYTTNDVAEODI-UHFFFAOYSA-N	454.573	3.611	0	30	JHAC	
CC1(C)O[C@@H]2[C@H](O1)[C@]1(Br)ON(C(=O)OCc3ccccc3)[C@@H]2C=C1Br	2265351495	CQVMIHQFNBLYCX-LRCAOYNASA-N	475.133	3.843	0	30	JHAC	
O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1ccc2ccccc2c1	20412894	YBWKXYXVZKPSOG-RUZDIDTESA-N	495.373	3.699	0	30	JHAC	
Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)cc(C4CC4)n3)c2)COC1	1911936351	VXMQSDNIOKDJHW-UHFFFAOYSA-N	498.631	3.836	0	30	JHAC	
CCCCN1Cc2c(n(CC(=O)c3ccc(OC)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	8636569	AJQPRQPLPMJHBW-UHFFFAOYSA-N	470.529	3.810	0	30	JHAC	
COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	12340558	IBXCEHDUNQTQTE-DEOSSOPVSA-N	488.544	3.635	0	30	JHAC	
ClC1=C(Cl)[C@@]2(Cl)[C@H](COC[C@@H]3CO3)[C@@H](COC[C@H]3CO3)[C@@]1(Cl)C2(Cl)Cl	255994709	PLSOUCDUZDMQJZ-GKDBLELOSA-N	473.007	3.895	0	30	JHAC	
C[C@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O	34355949	CNIGFESSDPOCKS-ZDUSSCGKSA-N	454.410	3.524	0	30	JHAC	biogenic
CC(C)(C)OC(=O)N[C@@H](CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O	514287202	WURNFZDTXMOKNM-QHCPKHFHSA-N	495.576	3.531	0	30	JHAC	
O[C@H](COc1cccc(C(F)(F)F)c1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1	13465066	VYBOSIDGOCLFAG-SFHVURJKSA-N	464.513	3.786	0	30	JHAC	
Cn1c(C[C@@H]2Sc3ccccc3NC2=O)nnc1SCC(=O)Nc1ccc(Cl)cc1	1039270	AIAHLCAZMJZTLD-INIZCTEOSA-N	459.984	3.855	0	30	JHAC	
COc1cccc(N2CCN(C(=O)CC3(N4Cc5ccccc5C4=O)CCSCC3)CC2)c1	1565524256	CNNONYMKVPJAIM-UHFFFAOYSA-N	465.619	3.656	0	30	JHAC	
O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12)c1ccc(Cl)cc1Cl	31308512	JHXRWWCYQHFYAN-UHFFFAOYSA-N	492.314	3.598	0	30	JHAC	
O=S(=O)(NCc1ccccn1)c1ccc(S(=O)(=O)c2ncc(C(F)(F)F)cc2Cl)s1	6165927	CUTFLYJYBKFHQB-UHFFFAOYSA-N	497.929	3.522	0	30	JHAC	
COCCn1cc(C(=O)N2CCN(c3nc4ccccc4n3C)CC2)c2cc(Cl)ccc21	1616115377	XRILEBYIQMVJIF-UHFFFAOYSA-N	451.958	3.790	0	30	JHAC	
CC(C)(C)OC(=O)CC[C@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O	6005155	BSEJMCYRADYFBM-ZFGGDYGUSA-N	459.546	3.631	0	30	JHAC	
COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1	13463843	IILFOVZVYTZUIE-QHCPKHFHSA-N	473.367	3.708	0	30	JHAC	
O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12)c1cc(Cl)ccc1Cl	201201755	HYLZVLUSLQKIMO-UHFFFAOYSA-N	492.314	3.598	0	30	JHAC	
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)cc2)no1	1027631	DLPXPHGWIHKZNQ-UHFFFAOYSA-N	455.945	3.855	0	30	JHAC	
O=C(Nc1cccc(Cl)c1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(F)(F)F	1036309	JQYFWASXRJJWRG-UHFFFAOYSA-N	464.849	3.654	0	30	JHAC	
Nc1nc(Cl)c2ncn(COC(COCc3ccccc3)COCc3ccccc3)c2n1	22051230	ZXJUDIFIAGSPQH-UHFFFAOYSA-N	453.930	3.838	0	30	JHAC	in-vitro
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1	13523909	ZLVXBBHTMQJRSX-NHJHCIEMSA-N	465.638	3.553	0	30	JHAC	in-vitro
CCCc1nn(C)c2c(=S)[nH]c(-c3cc(C(=S)N4CCN(C)CC4)ccc3OCC)nc12	888085293	HGBHSRKRWPQIHK-UHFFFAOYSA-N	470.668	3.967	0	30	JHAC	
CCCCN1Cc2c(n(CC(=O)Nc3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	8636661	SYATYUSHAMZWRL-UHFFFAOYSA-N	455.518	3.558	0	30	JHAC	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C	105565553	CXWYFIYZAZBQGQ-QJMMVEIUSA-N	479.617	3.733	0	30	JHAC	
CC(C)(C)OC(=O)CCCCCCCCOc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857524151	XHFRZVFJJQOBAQ-SFHVURJKSA-N	486.565	3.539	0	30	JHAC	
C[Si](Oc1ccccc1C(=O)O)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O	198034335	QJYASQZIMJOMOG-UHFFFAOYSA-N	454.463	3.887	0	30	JHAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(F)cc1	12340518	FLZROUQCZSSDMK-QHCPKHFHSA-N	476.508	3.766	0	30	JHAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	100056233	CGMUHSNJRXPSSA-XNEIJENWSA-N	490.508	3.923	0	30	JHAC	
COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1	3963295	LBFHWQWAWLKTEK-UHFFFAOYSA-N	457.578	3.959	0	30	JHAC	
Cc1ccc(C(=O)OC[C@H]2O[C@H](c3nnc4ncccn34)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	12366852	WLURXJUQPPLCDJ-FDFHNCONSA-N	472.501	3.654	0	30	JHAC	
ClC1=C(Cl)[C@@]2(Cl)[C@@H](COC[C@@H]3CO3)[C@@H](COC[C@@H]3CO3)[C@@]1(Cl)C2(Cl)Cl	111875385	PLSOUCDUZDMQJZ-XZXSNULTSA-N	473.007	3.895	0	30	JHAC	
CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C(=O)NC3CCCCC3)CC[C@@H]2C)n1	208012619	QLPHOXTXAKOFMU-DOTOQJQBSA-N	462.602	3.698	0	30	JHAC	
CC(C)(O)C(C)(C)OB(O)c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1	2265362148	RZMPLBXXWRNICE-UHFFFAOYSA-N	454.379	3.977	0	30	JHAC	
CC1(C)O[C@H]2[C@H](O1)[C@H]1C=C(Br)[C@@]2(Br)ON1C(=O)OCc1ccccc1	2265351497	CQVMIHQFNBLYCX-MBMVNNNZSA-N	475.133	3.843	0	30	JHAC	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)O	15721550	PRVOFXHSFOVHHN-VXKWHMMOSA-N	451.523	3.621	0	30	JHAC	in-vitro
CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1	685950872	GKVZQLZGAGAXPU-UHFFFAOYSA-N	452.507	3.941	0	30	JHAC	
C/N=C1\C=CC(=C(c2ccc(NC)c(C(=O)O)c2)c2ccc(NC)c(C(=O)O)c2)C=C1C(=O)O	238790355	ZULHMUBGFATPLG-SGWCAAJKSA-N	461.474	3.620	0	30	JHAC	
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NCCc2cccs2)cc1Cl	1048365	WTPGKMLBPGAFGJ-UHFFFAOYSA-N	452.985	3.746	0	30	JHAC	
C[C@@H](c1ccccc1)n1c(OC(=O)N(C)C)nnc1SCC(=O)c1ccc2c(c1)OCCO2	8636697	PHUUOOWMGRVHGY-HNNXBMFYSA-N	468.535	3.694	0	30	JHAC	
Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1nccnc1C(=O)O	1029440	VFVLHYPBYRQZJW-UHFFFAOYSA-N	470.205	3.609	0	30	JHAC	
COc1ccc(OS(=O)(=O)c2cc(S(=O)(=O)Oc3ccc(OC)cc3)c(Cl)s2)cc1	2153882	NYJYCYFMUZMACZ-UHFFFAOYSA-N	490.964	3.954	0	30	JHAC	
Cc1cc(NS(=O)(=O)c2ccc(S(=O)(=O)c3ncc(C(F)(F)F)cc3Cl)s2)no1	3467121	WIUGQMZQGRLAHB-UHFFFAOYSA-N	487.890	3.745	0	30	JHAC	
O[C@H](COc1ccc2c(c1)OCO2)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1	8616608	QLWCXWZCXMTOMG-INIZCTEOSA-N	461.971	3.630	0	30	JHAC	
Cc1cc(Cl)c(Cl)cc1C1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)CC1	33637165	BWFQBYFGNJIPHF-UHFFFAOYSA-N	493.390	3.509	0	30	JHAC	
CCOC(=O)C1CCN(C(=O)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2C)CC1	8636561	RFOLZRGGLURDNE-UHFFFAOYSA-N	455.985	3.958	0	30	JHAC	
C[C@H](C/C=C/[C@@H]1[C@H](O)C[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]21O)CCC[C@H]1CCC(=O)O1	267331284	ZPWQQPUJVCZMSY-LLFGGWQMSA-N	469.622	3.550	0	30	JHAC	
COc1ccc(Cc2nn3c(C(=O)c4ccccc4)nn(-c4ccc(Cl)cc4)c3nc2=O)cc1	1035580	YZBULVCVTSFQKR-UHFFFAOYSA-N	471.904	3.759	0	30	JHAC	
CN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21	219412580	MFWHDFGMXHATNR-UHFFFAOYSA-N	454.538	3.852	0	30	JHAC	
CCCS(=O)(=O)c1cscc1NC(=O)CSCCS(=O)(=O)c1ccc(Cl)cc1	3120342	IJAGPCBNKIPETK-UHFFFAOYSA-N	482.070	3.731	0	30	JHAC	
Cc1cc(NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2c1c(C)nn2C	1038199	RAZFZITXHHGKPJ-UHFFFAOYSA-N	467.395	3.928	0	30	JHAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)c1c(F)cccc1Cl)Nc1cc(Cl)ccc1Cl	1033859	KXNNEFUYGWENJK-OAHLLOKOSA-N	458.704	3.755	0	30	JHAC	
Cn1nc(-c2ccc(S(=O)(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)s2)cc1C(F)(F)F	1035271	PGAKOSFRGBWQTG-UHFFFAOYSA-N	494.561	3.799	0	30	JHAC	
CC(C)(C)NC[C@H](O)c1ccc(O)c(COCc2cc([C@@H](O)CNC(C)(C)C)ccc2O)c1	206174548	DOEYIHXSVMYOHZ-ZEQRLZLVSA-N	460.615	3.658	0	30	JHAC	
CCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC	31284366	MKGDNVHZSCXBKR-KYVQNOJUSA-N	499.645	3.950	0	30	JHAC	investigational
Ic1cc(I)c(I)s1	31494874	SDXARNIQCDXCCG-UHFFFAOYSA-N	461.831	3.562	0	30	JHAC	
CCS(=O)(=O)c1ccc(C(CS(=O)(=O)c2ccc(F)cc2)=NOC)c(Cl)c1Cl	254384802	HPTXKGHEYXCMKN-UHFFFAOYSA-N	468.355	3.751	0	30	JHAC	
CC(C)(C)NC[C@@H](O)c1ccc(O)c(COCc2cc([C@@H](O)CNC(C)(C)C)ccc2O)c1	206174482	DOEYIHXSVMYOHZ-PSWAGMNNSA-N	460.615	3.658	0	30	JHAC	
COc1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2ccc(OCc3ccccc3)cc2)cc1	1324195	CIRCNSPSLNTGNE-UHFFFAOYSA-N	462.531	3.879	0	30	JHAC	
O[C@H](COc1ccc(Br)cc1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1	20421474	QNZWJJSWJPNNOP-SFHVURJKSA-N	475.412	3.530	0	30	JHAC	
O=S(=O)(c1ccccc1)c1csc(S(=O)(=O)N(Cc2ccccn2)Cc2ccccn2)c1	1025761	ZVNMLWVZWGLAEP-UHFFFAOYSA-N	485.612	3.762	0	30	JHAC	
CC(C)c1ccc(NC(=O)CSc2nnc(Cn3cc(C(F)(F)F)ccc3=O)n2C)cc1	3129662	KMCUVEXDYPNEDA-UHFFFAOYSA-N	465.501	3.898	0	30	JHAC	
CC1(C)O[C@@H]2[C@H]3C=C(Br)[C@@](Br)(ON3C(=O)OCc3ccccc3)[C@@H]2O1	2265351496	CQVMIHQFNBLYCX-LSCFUAHRSA-N	475.133	3.843	0	30	JHAC	
CC/N=C(\NCC)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	96308764	PPJZMFWCVWKLHC-HSZRJFAPSA-N	466.582	3.724	0	30	JHAC	
O=C1O[C@]2(c3ccc(O)cc3Oc3cc(O[P@@](=O)(O)OP(=O)(O)O)ccc32)c2ccccc21	71789515	DZHGXNXNDCKZOV-FQEVSTJZSA-N	492.269	3.549	0	30	JHAC	
O=C(NCc1ccc(S(=O)(=O)NCc2cc(F)cc3c2OCOC3)s1)c1ccc(Cl)cc1	1032470	XNPZCVZHGSOAJS-UHFFFAOYSA-N	496.969	3.816	0	30	JHAC	
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	72099486	CGMUHSNJRXPSSA-HFSGRSMJSA-N	490.508	3.923	0	30	JHAC	
C[C@H](C/C=C/[C@@H]1[C@H](O)C[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]21O)CCC[C@@H]1CCC(=O)O1	267331275	ZPWQQPUJVCZMSY-FAHXNWHRSA-N	469.622	3.550	0	30	JHAC	
CCOC(=O)c1c2c(nn1[C@H]1CCN(Cc3ccccc3)C1)CN(C(=O)OC(C)(C)C)CC2	953019463	ONNHTOLAVMJJPF-IBGZPJMESA-N	454.571	3.800	0	30	JHAC	
COc1cc2c(cc1Nc1ncc(C(N)=O)c(=Nc3c(F)cccc3C(F)(F)F)[nH]1)CN(C)CC2	1911936346	RZLXOEIALAVGKH-UHFFFAOYSA-N	490.461	3.639	0	30	JHAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1cc(Cl)ccc1Cl	1033836	NSEMDUURQAIUFT-MRXNPFEDSA-N	457.264	3.633	0	30	JHAC	
Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl	1039253	RUZXXRYUPQCFAF-UHFFFAOYSA-N	489.388	3.690	0	30	JHAC	
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	38605928	FNFPHNZQOKBKHN-KAJVQRHHSA-N	460.611	3.769	0	30	JHAC	biogenic
Cc1cc(Cl)cc(Br)c1OC[C@@H](O)CNCCNc1nccc(C(F)(F)F)n1	8616603	KAAPMKXWIISNMF-LBPRGKRZSA-N	483.716	3.661	0	30	JHAC	
C[C@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1	145213336	LQVXSNNAFNGRAH-HSZRJFAPSA-N	461.505	3.605	0	30	JHAC	in-vitro
COc1ccc(OC[C@H](O)CNC(=O)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1	1032784	NTHNJISLBQFYLJ-MRXNPFEDSA-N	496.006	3.721	0	30	JHAC	
CC(C)(C)OC(=O)N1CC(CC(=O)O)(NC(=O)OCC2c3ccccc3-c3ccccc32)C1	686853620	YXEXKTDCVMPVOS-UHFFFAOYSA-N	452.507	3.989	0	30	JHAC	
CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1Cl	19834984	MQOPBFOLAXWRJT-UHFFFAOYSA-N	477.801	3.901	0	30	JHAC	
CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)OCc1ccc(CC(=O)O)cc1	8637052	UVVJDABIVPYFQB-IBGZPJMESA-N	463.527	3.516	0	30	JHAC	
Cn1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cc1C(F)(F)F	35600986	YFLXYKYBOQSFBV-UHFFFAOYSA-N	484.569	3.716	0	30	JHAC	
COc1cc2c(=O)n(-c3ccccc3)c(C3C(=O)c4ccccc4C3=O)nc2c(OC)c1OC	100291934	MDAFSUXOTTUMGE-UHFFFAOYSA-N	456.454	3.574	0	30	JHAC	
CC(C)(C)OC(=O)CC[C@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O	6005148	BSEJMCYRADYFBM-DPLHUUCSSA-N	459.546	3.631	0	30	JHAC	
O=C(O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1	27641793	WWSWYXNVCBLWNZ-NYVLTPPFSA-N	458.473	3.560	0	30	JHAC	in-vitro
O=C(OC[C@@H]1CC(c2ccccc2)=NO1)c1cccc(C(=O)OC[C@H]2CC(c3ccccc3)=NO2)n1	13465599	BHUQMOMTBYDIEF-OYRHEFFESA-N	485.496	3.782	0	30	JHAC	
O=C1CC[C@H](O)N1c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	1775963179	HIMWAPFLBWDJMH-RBZFPXEDSA-N	458.877	3.779	0	30	JHAC	in-vitro
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	100056179	CGMUHSNJRXPSSA-FVZHAARSSA-N	490.508	3.923	0	30	JHAC	
CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)n(-c2ccccc2)c1C	12369544	DFIZLNBMSFFMOC-UHFFFAOYSA-N	454.548	3.650	0	30	JHAC	
O=C(C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1ccc2ccccc2c1	13463839	YBWKXYXVZKPSOG-VWLOTQADSA-N	495.373	3.699	0	30	JHAC	
O=S(=O)(Oc1ccc(F)cc1F)c1cccc(S(=O)(=O)Oc2ccc(F)cc2F)c1	8626705	KQLOHFWBJJDVNS-UHFFFAOYSA-N	462.398	3.778	0	30	JHAC	
O=C(OCc1ccccc1)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F	1026969	PLGOJERZBYIHLQ-UHFFFAOYSA-N	486.859	3.811	0	30	JHAC	
Cc1cc(Cl)c(Cl)cc1C1=NN(c2ccc3c(c2)COC3=O)C[C@H]1CS(=O)(=O)O	31490785	BEYGZTAOAMGONO-LBPRGKRZSA-N	455.319	3.701	0	30	JHAC	
Cn1c(=O)c2c(nc(OC/C=C/c3ccccc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	8636794	MNNNLXBJCZUPSG-RMKNXTFCSA-N	471.344	3.881	0	30	JHAC	
CCOC(=O)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	2242135305	ZXYDHJNWDIATAJ-ZDUSSCGKSA-N	474.876	3.835	0	30	JHAC	
C[Si](C)(c1ccccc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	225753593	SRYCEFDFAZFPDC-UHFFFAOYSA-N	485.291	3.851	0	30	JHAC	
O[C@@H](COc1ccc(Br)cc1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1	13465064	QNZWJJSWJPNNOP-GOSISDBHSA-N	475.412	3.530	0	30	JHAC	
CNC(=O)c1ccccc1Sc1ccc2c(I)nn(C(C)=O)c2c1	2242135282	DHUHBTLTOGAYQU-UHFFFAOYSA-N	451.289	3.812	0	30	JHAC	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	38611867	BSBKWSKMSCDDNJ-FQJIPJFPSA-N	467.400	3.898	0	30	JHAC	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)C3=CC[C@@]21C	34064534	NXKRMOXYVGMCPV-ZPNJXGEYSA-N	481.358	3.748	0	30	JHAC	
NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21	205587376	YEKKULZAUQTCSI-UHFFFAOYSA-N	474.513	3.915	0	30	JHAC	
Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl	1039251	PTYCXMZTZKJFLY-UHFFFAOYSA-N	474.373	3.935	0	30	JHAC	
O=C1CC[C@@H](O)N1c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	1775963180	HIMWAPFLBWDJMH-RNODOKPDSA-N	458.877	3.779	0	30	JHAC	in-vitro
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1cc(Cl)ccc1Cl	1033837	NSEMDUURQAIUFT-INIZCTEOSA-N	457.264	3.633	0	30	JHAC	
COc1ccc(S(=O)(=O)N=S2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	20443186	ATIPOMWZHISIAL-UHFFFAOYSA-N	467.922	3.773	0	30	JHAC	
COc1ccc2cnn(CC(=O)NCCc3cn(CCC(C)C)c4ccccc34)c(=O)c2c1OC	888088294	HNFUJAMQBSHGCN-UHFFFAOYSA-N	476.577	3.773	0	30	JHAC	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccc3c(c2)OCO3)cc1	1030033	KLYLDRAYLVXVCH-UHFFFAOYSA-N	480.590	3.911	0	30	JHAC	
CC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	299754688	HJIKODJJEORHMZ-DZNRKILYSA-N	494.713	3.780	0	30	JHAC	
Cc1nc(-c2cn3c(n2)-c2ccc(-c4c(C)nn(CC(=O)O)c4C)cc2OCC3)n(C(C)C)n1	2265369564	GFPVIBUVDVAYNW-UHFFFAOYSA-N	461.526	3.655	0	30	JHAC	
CCOC(=O)C1=C(Nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)N(C(C)(C)C)C1	2142093	HXDDRXJORCIDCA-UHFFFAOYSA-N	492.981	3.978	0	30	JHAC	
CC(C)(C)OC(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O	6005152	BSEJMCYRADYFBM-HFMPRLQTSA-N	459.546	3.631	0	30	JHAC	
O=C(OC[C@@H]1CC(c2ccccc2)=NO1)c1cccc(C(=O)OC[C@@H]2CC(c3ccccc3)=NO2)n1	1035304	BHUQMOMTBYDIEF-SFTDATJTSA-N	485.496	3.782	0	30	JHAC	
Cc1ccc(S(=O)(=O)O)c([C@@]2(CO)CO[C@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c1	504207102	JWBRKRSMBDFQEU-RTWAWAEBSA-N	499.372	3.533	0	30	JHAC	in-vitro
CCO[C@]1(c2ccc(Cl)cc2)N=Cc2c(nnn2OCC(=O)c2ccc(Br)cc2)O1	704252	LSRBJKSWYZRXDY-FQEVSTJZSA-N	491.729	3.664	0	30	JHAC	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1	15721780	PJUQBJLNUPWKAJ-ZEQRLZLVSA-N	486.528	3.566	0	30	JHAC	
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	97978097	VYUIKSFYFRVQLF-QRCJKJIPSA-N	464.687	3.806	0	30	JHAC	
CC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	256294595	HJIKODJJEORHMZ-YIYFOOHMSA-N	494.713	3.780	0	30	JHAC	
Cc1cc(S(=O)(=O)O)c(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1Cl	44710182	ZVMUEIMITRRXNL-QZQOTICOSA-N	471.900	3.998	0	30	JHAC	
C[C@H](c1ccccc1)n1c(OC(=O)N(C)C)nnc1SCC(=O)c1ccc2c(c1)OCCO2	12340596	PHUUOOWMGRVHGY-OAHLLOKOSA-N	468.535	3.694	0	30	JHAC	
CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)[C@@H]1c1ccccc1/C=C/C(=O)OC(C)(C)C	30691250	DKLVJXTUCNPMDC-RFAWQRTRSA-N	498.620	3.944	0	30	JHAC	in-man
CCOC(=O)C1CCN(c2ncc(C=NNC(=O)c3ccc(Cl)cc3Cl)s2)CC1	254744768	APXUDLNBANDPJS-UHFFFAOYSA-N	455.367	3.993	0	30	JHAC	
COc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2CC3)c(Cl)c1OC	1041506	SOZASVNSBZVJIU-UHFFFAOYSA-N	463.921	3.735	0	30	JHAC	
O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1	1565524163	CVDGXOSQIXFDJG-UHFFFAOYSA-N	453.970	3.584	0	30	JHAC	
O=C(CSc1nnc(O)n1-c1cccc(C(F)(F)F)c1)N1CCC(C(F)(F)F)CC1	12369984	HTYZUDAQAYBNKC-UHFFFAOYSA-N	454.396	3.885	0	30	JHAC	
COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)ncn2)cc1	33972993	CHHXEZSCHQVSRE-FQEVSTJZSA-N	480.546	3.687	0	30	JHAC	world
CC(C)(C)OC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cn2)CC1	39575076	ZDNXHUXHBUQTQM-UHFFFAOYSA-N	452.964	3.593	0	30	JHAC	
O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCN(c2cccc(Cl)c2)CC1	1565524135	BIXLMTKCBXUZBT-UHFFFAOYSA-N	453.970	3.584	0	30	JHAC	
COCCCn1c(CN2Cc3c(C)nn(C)c3OC[C@@H]2COc2cccnc2)cc2ccccc21	725712223	HJJMCNDZSKBNRN-QHCPKHFHSA-N	475.593	3.957	0	30	JHAC	
O=C(CCn1ccc2ccccc21)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	83253972	XKOKUAOXQDMGIX-DQEYMECFSA-N	483.568	3.571	0	30	JHAC	
COc1cc2cc(C(=O)N3CCN(c4cc(C)nc5ccccc45)CC3)c(=O)oc2cc1OC	8636852	GDJLUXLMFDYWLP-UHFFFAOYSA-N	459.502	3.629	0	30	JHAC	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1	13726212	UYTJVLIRSXKFPI-CLJLJLNGSA-N	470.702	3.847	0	30	JHAC	
Cc1ccc(F)cc1NC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc1cc(Cl)ccc1Cl	1033843	AYAAYIDUPACKDO-QGZVFWFLSA-N	453.301	3.802	0	30	JHAC	
CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1C(=O)Nc1ccccc1N	117935287	BDCBZNMPEUTZOM-WIYYLYMNSA-N	478.553	3.669	0	30	JHAC	
CCC(C)(C)c1cc(/N=N/[C@@H]2C(=O)N(c3cccc(S(N)(=O)=O)c3)N=C2C)c(O)c([N+](=O)[O-])c1	111900998	MBPFRQUBNCXWGR-FTGFMQHASA-N	488.526	3.510	0	30	JHAC	
CC(C)(C)OC(=O)N1CC(CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1	725243931	BOSMBOURJBIJCW-UHFFFAOYSA-N	452.507	3.847	0	30	JHAC	
O[C@@H](COc1ccc2c(c1)OCO2)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1	8616607	QLWCXWZCXMTOMG-MRXNPFEDSA-N	461.971	3.630	0	30	JHAC	
CCS(=O)(=O)Nc1ccc(Oc2ccc(C)cc2C)c(C2=CN(C)C(=O)[C@H]3NC=C[C@@H]23)c1	669367225	VMPBKWWLNKOTNO-MBSDFSHPSA-N	453.564	3.772	0	30	JHAC	
CCOC(=O)c1c2c(nn1[C@@H]1CCN(Cc3ccccc3)C1)CN(C(=O)OC(C)(C)C)CC2	953019464	ONNHTOLAVMJJPF-LJQANCHMSA-N	454.571	3.800	0	30	JHAC	
CC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	299754687	HJIKODJJEORHMZ-BXVXSWSKSA-N	494.713	3.780	0	30	JHAC	
COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1	4475343	GZQHTWYWDSMEAW-UHFFFAOYSA-N	496.677	3.795	0	30	JHAC	
Cc1sc(I)c(I)c1I	96333717	NQBCKNJUFIORRR-UHFFFAOYSA-N	475.858	3.870	0	30	JHAC	
Cc1cc(Cl)c(Cl)cc1C1=NN(c2ccc3c(c2)COC3=O)C[C@@H]1CS(=O)(=O)O	31490783	BEYGZTAOAMGONO-GFCCVEGCSA-N	455.319	3.701	0	30	JHAC	
CCOC(=O)c1nn([C@H]2CCN(Cc3ccccc3)C2)c2c1CN(C(=O)OC(C)(C)C)CC2	953019504	LEEJJUMEUOTNGB-IBGZPJMESA-N	454.571	3.800	0	30	JHAC	
Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)s2)cs1	8636555	PTCAAHDRELWIAM-UHFFFAOYSA-N	457.624	3.540	0	30	JHAC	
CC1(C)CC(=O)c2c(cc(OS(=O)(=O)c3ccccc3)cc2OS(=O)(=O)c2ccccc2)O1	3126308	WYLLCUAQPVGDJC-UHFFFAOYSA-N	488.539	3.966	0	30	JHAC	
CC(C)(C)OC(=O)N[C@H](CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O	514287273	WURNFZDTXMOKNM-HSZRJFAPSA-N	495.576	3.531	0	30	JHAC	
Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=S	136467940	DTXPUJHMWWHYNV-XUVXKRRUSA-N	466.515	3.584	0	30	JHAC	
CC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	35590123	OZJMGBJNAIDZTD-UHFFFAOYSA-N	497.642	3.871	0	30	JHAC	
O=C(O)CSCC(=O)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1	12340510	YLQCTNFLOYTBPY-UHFFFAOYSA-N	459.998	3.662	0	30	JHAC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(OC(=O)c1ccccc1)C(=O)CO	31391536	LPEYMYDYPGRLBU-YGZHYJPASA-N	466.574	3.646	0	30	JHAC	
CC(C)Cc1cnc(NS(=O)(=O)c2ccc(CC(=O)N[C@H](C)c3ccccc3)cc2)nc1	4642571	WWESVZFJIIMLNW-GOSISDBHSA-N	452.580	3.896	0	30	JHAC	
COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CSC1	1032500	MFTNPUHNVPBEMU-UHFFFAOYSA-N	474.482	3.972	0	30	JHAC	
COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)c(OC)c1	1048469	HSLCDLUHRVNKME-UHFFFAOYSA-N	478.954	3.982	0	30	JHAC	
C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1	8637055	PVRPMMUTJPQVIO-JTSKRJEESA-N	457.523	3.856	0	30	JHAC	
O=C1O[C@@]2(c3ccc(O)cc3Oc3cc(O[P@@](=O)(O)OP(=O)(O)O)ccc32)c2ccccc21	71789514	DZHGXNXNDCKZOV-HXUWFJFHSA-N	492.269	3.549	0	30	JHAC	
CC1(C)C[C@@H](CN2C=C(c3ccccc3)C(=O)[C@@]2(O)c2ccccc2C(=O)O)C(C)(C)N1O	2565837	DKXXAXJHECSNIA-QYBDOPJKSA-N	450.535	3.724	0	30	JHAC	
CCOC(=O)[C@@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1ccccc1Cl)C(F)(F)F	20432331	KIBHMYXRXQXQHZ-OAQYLSRUSA-N	488.890	3.741	0	30	JHAC	
CCOC(=O)C=C(NC(=O)Nc1ccccc1)NN(C)c1ncc(C(F)(F)F)cc1Cl	2265279155	UJVDVXRYQGBBHT-UHFFFAOYSA-N	457.840	3.921	0	30	JHAC	
CCOC(=O)[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1C(=O)NN=Cc1c[nH]c2ccccc12	254828049	DWIBABBXSRBGGR-ZCNNSNEGSA-N	486.450	3.701	0	30	JHAC	
COc1cc(C(=O)N(CCCC(=O)NCCCC(=O)O)c2c(C)cccc2C)cc(OC)c1OC	33865993	WERXNDIDOBSEFG-UHFFFAOYSA-N	486.565	3.737	0	30	JHAC	
CCOC(=O)CN1C(=O)N(CC(=O)c2ccccc2)C(c2ccccc2)(c2ccccc2)C1=O	8648644	YAZNUCKKXMYBEZ-UHFFFAOYSA-N	456.498	3.640	0	30	JHAC	
O=C1c2ccccc2C(=O)N1CN(CCSc1ccccc1)CN1C(=O)c2ccccc2C1=O	20458376	PDXHJUUKYFGIOC-UHFFFAOYSA-N	471.538	3.588	0	30	JHAC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2n1	1039988	YMPHYYSNMZZJEH-UHFFFAOYSA-N	467.517	3.557	0	30	JHAC	
COc1cc(/C=C2/N=C(c3ccccc3I)OC2=O)cc(OC)c1OC	1041453	XCJJCOLBIYCMFS-RIYZIHGNSA-N	465.243	3.662	0	30	JHAC	
COc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1	8616845	IILFOVZVYTZUIE-HSZRJFAPSA-N	473.367	3.708	0	30	JHAC	
Cc1cc(Cl)cc(Br)c1OC[C@H](O)CNCCNc1nccc(C(F)(F)F)n1	8616601	KAAPMKXWIISNMF-GFCCVEGCSA-N	483.716	3.661	0	30	JHAC	
COc1ccc(C=CS(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1OC	2265279400	RHKVEASXHODMIT-UHFFFAOYSA-N	465.881	3.773	0	30	JHAC	
O=C(Nc1ccccc1)n1nnc(C2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)n1	19328753	KBFMYMWIVKTZKR-UHFFFAOYSA-N	453.550	3.812	0	30	JHAC	
CC(C)(C)OC(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O	6005158	BSEJMCYRADYFBM-AWRGLXIESA-N	459.546	3.631	0	30	JHAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc2)n1	1033584	UGLDJQSFFVTGER-UHFFFAOYSA-N	466.972	3.657	0	30	JHAC	
CSc1nnc(-c2ccc(S(=O)(=O)N=[S@](C)(=O)c3ccc(Cl)cc3)s2)n1C	19835278	FCJQHTAGZNGIJK-AREMUKBSSA-N	463.031	3.765	0	30	JHAC	
COc1ccc2[nH]c(O)c(C=c3ccc4c(c3)N=NC=4/C=C/c3ccc(N4CCN(C)CC4)nc3)c2c1	2265302128	VIQNOLGAERSTBP-KDTVWJODSA-N	492.583	3.777	0	30	JHAC	
COC(=O)c1[nH]c2ccccc2c1[C@H]1C=C[C@H]2OC(C)(C)O[C@H]2[C@@H]1NS(=O)(=O)c1ccc(C)cc1	2265351685	HEQGUBNOTAZDNG-ZISUOPPCSA-N	496.585	3.784	0	30	JHAC	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C	96503388	JZFDCLPQGVWGAT-SVGFKBNWSA-N	471.620	3.687	0	30	JHAC	
Cn1cc(-c2cc3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ncnc3[nH]2)cn1	147288364	XRNHJQXCSOAXLV-UHFFFAOYSA-N	474.500	3.775	0	30	JHAC	
CC1(C)O[C@H]2[C@H]3C=C(Br)[C@@](Br)(ON3C(=O)OCc3ccccc3)[C@@H]2O1	2265351494	CQVMIHQFNBLYCX-ABYLEIOUSA-N	475.133	3.843	0	30	JHAC	
Cc1cnc(Nc2ccc3c(c2)CCN(C(=O)/C=C/CN(C)C)C3)nc1-c1cnn(C(C)C)c1	1857792612	SURRDPSGERGIIM-VOTSOKGWSA-N	459.598	3.976	0	30	JHAC	
C/C(=N\NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C)c1ccccc1OC(=O)c1ccccc1[N+](=O)[O-]	33431578	RSTLDQUPZNMNBP-ANDSAHIGSA-N	494.464	3.637	0	30	JHAC	
Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)CSCC(=O)O	1029134	OSTIZFGRVNDWPO-UHFFFAOYSA-N	452.252	3.625	0	30	JHAC	
COC(=O)N(C)c1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC	115287099	IBRJEUVPZGWLLC-MDZDMXLPSA-N	465.524	3.509	0	30	JHAC	
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc(Cl)cc(Cl)c1	1042580	NCPOQTLBKTUOJF-UHFFFAOYSA-N	450.296	3.607	0	30	JHAC	
COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@H]4SC(=O)NC4=O)cc3)ncn2)cc1	33972992	CHHXEZSCHQVSRE-HXUWFJFHSA-N	480.546	3.687	0	30	JHAC	world