smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@@H](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)O)[C@H]21	22061901	QLJODMDSTUBWDW-YPQFMRJXSA-N	422.562	3.716	0	30	HHAC	in-vitro
O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]1C=NOCc1ccc(C(F)(F)F)cc1	254793071	ZCXFSGQWTAFNFC-RTBURBONSA-N	416.399	3.923	0	30	HHAC	
COc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1cccc(F)c1	33885218	AVCIRSAYBVBOSV-ALOPSCKCSA-N	417.912	3.995	0	30	HHAC	
O=C(C[C@@H]1SC(N[C@@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1cc(Cl)ccc1Cl	100241293	FFYQUHGGSJODDX-ACGQPVHCSA-N	410.326	3.874	0	30	HHAC	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1c(O)ccc2c(S(=O)(=O)O)cccc12	111901004	VQQVOVNXPALKHE-KHOFPDMRSA-N	424.438	3.667	0	30	HHAC	
COc1cccc2c1OC[C@H](CO)[C@@H]2N(C)C(=O)Nc1cccc(C(F)(F)F)c1	3133131	VTQGPTAAXDYXOT-SJCJKPOMSA-N	410.392	3.920	0	30	HHAC	
Cc1nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2n1Nc1ccccc1Cl	33985964	KQQXSLCPNZSEDY-UHFFFAOYSA-N	403.847	3.979	0	30	HHAC	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1sc(-c3cnccn3)nc1C)CC2	1033798	LFXFVIBKVLDUGC-ZDUSSCGKSA-N	410.499	3.685	0	30	HHAC	
O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cn1	149784299	KNLBMUYPQPVHFV-UHFFFAOYSA-N	406.394	3.560	0	30	HHAC	
COc1cc([N+](=O)[O-])ccc1/N=N/[C@@H](C(C)=O)C(=O)Nc1ccc(Cl)cc1OC	111903631	MHMHZXRIMSWENT-SIUCFOQUSA-N	420.809	3.945	0	30	HHAC	
CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	1023332	UAXLZCBVKIDXHP-UHFFFAOYSA-N	409.335	3.625	0	30	HHAC	
CCOC(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1F)OCC	2151240	TUJVAEPWNPWXIR-UHFFFAOYSA-N	403.422	3.698	0	30	HHAC	
O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2ncccc2C(F)(F)F)CC1	19834481	RHFPJTJWRBNHLP-UHFFFAOYSA-N	419.856	3.655	0	30	HHAC	
Clc1ncnc2sc(I)c(I)c12	716046332	MQEJJHPRNBGTMM-UHFFFAOYSA-N	422.416	3.554	0	30	HHAC	
Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)NCc1ccccc1	1616057424	MYUNRVOCNGPQHB-UHFFFAOYSA-N	408.380	3.563	0	30	HHAC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cnn(-c2ccccc2)c1C	4389126	ICQNBBHYGSWJML-UHFFFAOYSA-N	408.483	3.623	0	30	HHAC	
COc1ccc(COC[C@H](Cn2ccnc2)OCCCCC(C)(C)C(=O)O)cc1	29481832	MBHDBIPQUMJLEI-FQEVSTJZSA-N	404.507	3.775	0	30	HHAC	
O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2cccc(Br)c2)C1=O	4371636	DSAMXEIKHRKNID-AWEZNQCLSA-N	406.257	3.572	0	30	HHAC	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl	1027465	LVADJCWKNLMWHE-UHFFFAOYSA-N	420.270	3.598	0	30	HHAC	
COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CN1CCOCC1	19834747	UGRMXJVXBYBNSV-UHFFFAOYSA-N	416.543	3.770	0	30	HHAC	
O=C(C[C@H]1SC(N[C@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1cc(Cl)ccc1Cl	100241297	FFYQUHGGSJODDX-WIHQQPEOSA-N	410.326	3.874	0	30	HHAC	
CCCCCCOC[C@@H](O)O[C@@H](C)COC[C@@H](C)O[C@@H](O)COCCCCCC	31494605	IUQSQGHDEWZMCR-COPRSSIGSA-N	422.603	3.644	0	30	HHAC	
SN1CN(c2ccccc2)C(CSCC2=NN(S)CN2c2ccccc2)=N1	38612038	PYVHIVDMGYDSFX-UHFFFAOYSA-N	416.601	3.596	0	30	HHAC	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)[C@@H]2CC=CC=C21	147359015	UFURVIWPPNHOLO-QGZVFWFLSA-N	418.401	3.946	0	30	HHAC	
COC(=O)/C(=C\Nc1ccc(Oc2cncc(Cl)c2)nc1)NC(=O)c1ccccc1	8629522	FOPWRNAOMJXHDA-QGOAFFKASA-N	424.844	3.779	0	30	HHAC	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084802	WMMCKWBGMVHFFM-UXHICEINSA-N	417.550	3.823	0	30	HHAC	
Cc1cc(NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C(F)(F)F)o1	4325168	BXRFDUZMIVUOMR-UHFFFAOYSA-N	405.398	3.810	0	30	HHAC	
CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1cccc(C)n1)C(F)(F)F	20432318	SZBPFXMHCNMDKJ-QGZVFWFLSA-N	415.799	3.707	0	30	HHAC	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](OC(C)=O)[C@@H]1C/C=C\CCCC(=O)OC	22002552	WWTWMOCEEXXBQA-GFIONDOKSA-N	410.551	3.702	0	30	HHAC	
O=C(NC1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)N1CCc2cc(F)ccc21	24973455	FUHBJIWIQXBLIL-UHFFFAOYSA-N	422.426	3.976	0	30	HHAC	
O[C@H](CSc1ccc(F)cc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	20421539	WBSJSDUBUKAUOD-INIZCTEOSA-N	415.456	3.515	0	30	HHAC	
O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@@H]1C=NOCc1ccc(C(F)(F)F)cc1	254793068	ZCXFSGQWTAFNFC-MOPGFXCFSA-N	416.399	3.923	0	30	HHAC	
COc1ccc(CN(CC=C(C)C)[C@H](/C=C/C(=O)OC(C)(C)C)CO)c(OC)c1	1774020936	VKVKXAOZDDRHOZ-SINXNMPMSA-N	405.535	3.731	0	30	HHAC	
Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3C/C=C/I)cc1	201365375	XVDZDVGZYIHARA-UNSMHXHVSA-N	411.283	3.965	0	30	HHAC	
CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	3118490	MHBMFSUKAWSIKM-OAHLLOKOSA-N	424.297	3.962	0	30	HHAC	
CCOC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCCCC1	1032611	QKYNAAZSZVRHRC-UHFFFAOYSA-N	406.479	3.794	0	30	HHAC	
CC(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C(C)=O)C1=O	33948975	YDFQQMIIYCLLNJ-GOSISDBHSA-N	405.237	3.613	0	30	HHAC	
Fc1ccc(NC(=S)NCCNC(=S)Nc2ccc(F)cc2F)c(F)c1	3138340	DFWDWYHGNLZXMT-UHFFFAOYSA-N	402.442	3.516	0	30	HHAC	
CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	3806126	OFYWYKMCRWMPPQ-UHFFFAOYSA-N	416.485	3.992	0	30	HHAC	investigational
Cc1csc2ncnc(N3CCN(C(=S)Nc4ccc(F)cc4F)CC3)c12	13703756	ULPSFTDIFIXYRX-UHFFFAOYSA-N	405.499	3.797	0	30	HHAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccsc3)cc2)n1	1033578	YOMKVXFSYSRNTL-UHFFFAOYSA-N	403.489	3.600	0	30	HHAC	
CN(C)/C=C(\C(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(Cl)cc1	1046858	KGRFUCOCXDAWLZ-NTEUORMPSA-N	418.824	3.573	0	30	HHAC	
CCOC(=O)CCc1c(C(=O)OCC)[nH]c(CC)c1C(=O)OCc1ccccc1	4370468	RVQCUWODFQFLIK-UHFFFAOYSA-N	401.459	3.607	0	30	HHAC	
Cn1c(=O)c(Cc2ccccc2)c(OS(=O)(=O)c2ccccc2)c2ccccc21	2557546	ZGRDCXRMNOXYPK-UHFFFAOYSA-N	405.475	3.897	0	30	HHAC	
O=C(NC[C@@H]1CCC2(CC(C(=O)O)C2)O1)OCC1c2ccccc2-c2ccccc21	958741955	KCKIRWRPPYJTRA-LYAYERMMSA-N	407.466	3.938	0	30	HHAC	
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1	4364519	PZWHEQIOEMDZEH-UHFFFAOYSA-N	401.938	3.681	0	30	HHAC	
CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cccc(C)n1)C(F)(F)F	20432316	SZBPFXMHCNMDKJ-KRWDZBQOSA-N	415.799	3.707	0	30	HHAC	
COc1ccc(CN(CC=C(C)C)[C@@H](/C=C/C(=O)OC(C)(C)C)CO)c(OC)c1	1774020935	VKVKXAOZDDRHOZ-JARZOMNASA-N	405.535	3.731	0	30	HHAC	
COc1ccc(C(=O)N[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)c(OC)c1	38806948	ZGMJGYQGBZWXDX-IFMALSPDSA-N	410.514	3.652	0	30	HHAC	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084804	WMMCKWBGMVHFFM-WOJBJXKFSA-N	417.550	3.823	0	30	HHAC	
CCCOc1ccc([C@H]2CC(=O)NC(C)=C2C(=O)OCc2ccc3n[nH]cc3c2)cc1	958529443	MTGLSDSHPSGPDA-HXUWFJFHSA-N	419.481	3.973	0	30	HHAC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccccc3)cs2)c(=O)c2ccccc12	1039213	SYXZDAPTYYIFEV-UHFFFAOYSA-N	405.479	3.674	0	30	HHAC	
CC(C)(C)OC(=O)N1CC[C@@H](NC2CCC(NC(=O)OCc3ccccc3)CC2)C1	309809310	VVUJTGOQLKMGLC-SOAGJPPSSA-N	417.550	3.823	0	30	HHAC	
Cc1ccc(S(=O)(=O)NC(=O)NCCSCc2c(C)cc(C)cc2C)cc1	4390602	BBMYDBQXWWENPD-UHFFFAOYSA-N	406.573	3.842	0	30	HHAC	
COc1ccc([C@H]2Oc3cc(OC)cc(OC)c3C(=O)[C@]2(O)c2ccccc2)cc1	32274267	PJHFCPCNBXDENZ-DNQXCXABSA-N	406.434	3.917	0	30	HHAC	
CSc1nnc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3)c2)n1C	1038333	ILYMRQXXILPUEF-UHFFFAOYSA-N	400.938	3.720	0	30	HHAC	
CCOC(=O)[C@@](NCc1ccccc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F	20413759	CQHAOTPSTWGYMZ-GOSISDBHSA-N	414.811	3.681	0	30	HHAC	
CON=Cc1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1	254289773	DMLZZDIIBORVEP-UHFFFAOYSA-N	416.865	3.581	0	30	HHAC	
CC(=CC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1	4051235	MGYPQJBOSYRHKY-UHFFFAOYSA-N	424.976	3.715	0	30	HHAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(F)(F)F)[C@@H]1c1ccccc1Cl	31490672	XBNFAKYRYKBSAO-OAHLLOKOSA-N	403.784	3.853	0	30	HHAC	
CCc1c(OS(=O)(=O)c2ccc(Br)cc2)c2ccccc2n(C)c1=O	2565051	BNSIWPPBXHJTJS-UHFFFAOYSA-N	422.300	3.631	0	30	HHAC	
CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(C)cn1)C(F)(F)F	20432322	LBZPGLYOYFYHTG-QGZVFWFLSA-N	415.799	3.707	0	30	HHAC	
O=C(NCCc1cnc[nH]1)c1ccc(-c2ncc3cnc(-c4ccccc4)cn23)cc1	2265385393	RCEFGUOSTUKIAZ-UHFFFAOYSA-N	408.465	3.759	0	30	HHAC	
O[C@H](CNCCNc1ncccc1C(F)(F)F)COc1ccc(Cl)c(Cl)c1	12338943	OZKXQMJKCKPFLX-LLVKDONJSA-N	424.250	3.849	0	30	HHAC	
CCOC(=O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@H]1SC(C)=O	40810915	YLDYDAMEIDTDLR-SXRVEZIQSA-N	419.518	3.689	0	30	HHAC	in-vitro
Cc1cc2cc(CN(C(=O)c3cnccn3)C3CCCCC3)c3nnnn3c2cc1C	1367433	LULVDXONDKOBSL-UHFFFAOYSA-N	415.501	3.659	0	30	HHAC	
CSc1nc2ccc(Br)cc2c2nn(-c3ccc(C)cc3)c(=O)n12	116606214	NSXHXRNSDOCHQM-UHFFFAOYSA-N	401.289	3.826	0	30	HHAC	
O=S(=O)(N=c1c2ccccc2nc(O)n1-c1ccccc1)c1ccc(Cl)cc1	253498043	HDVDTFPTZKXMKF-UHFFFAOYSA-N	411.870	3.674	0	30	HHAC	
CCOC(=O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@@H]1SC(C)=O	13912059	YLDYDAMEIDTDLR-GSANYLNISA-N	419.518	3.689	0	30	HHAC	in-vitro
COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccccc2Cl)CSC1	1037659	NYNXKAMLRFBNRZ-UHFFFAOYSA-N	424.931	3.727	0	30	HHAC	
CCN(CC)CCNC(=O)/C(=C\c1cc(OC)c(OC)cc1OC)c1ccccc1	38644307	XMLDGQBOUYEVPY-HKWRFOASSA-N	412.530	3.711	0	30	HHAC	
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2	1034859	IJZIMERYEFEQMH-UHFFFAOYSA-N	414.889	3.639	0	30	HHAC	
COc1cccc(CC(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)c1	19834511	JFFRLFQHEHJPPY-UHFFFAOYSA-N	401.816	3.923	0	30	HHAC	
Clc1cccc(N2CCN(CN3CCN(c4cccc(Cl)c4)CC3)CC2)c1	19324386	MZAJTJOMSOORSE-UHFFFAOYSA-N	405.373	3.895	0	30	HHAC	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCc1ncc(C(F)(F)F)cc1Cl	1076145251	FRQVJIFJQCDMFL-CYBMUJFWSA-N	407.820	3.770	0	30	HHAC	
Cc1nc(-c2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2C)cs1	1028483	WSBCHECXMIBQNS-UHFFFAOYSA-N	413.450	3.997	0	30	HHAC	
COc1ccc(N2C(=O)c3ccc(Cl)cc3[C@@H]2CC(=O)N2CCC(=O)CC2)cc1	33639302	OYZDYSSDTWQNKT-FQEVSTJZSA-N	412.873	3.632	0	30	HHAC	
COC(=O)c1cc([C@@]2(O)OC(=O)c3cccc4cccc2c34)c2ccccc2c1O	5997489	QJYUGFCUWYOCDJ-DEOSSOPVSA-N	400.386	3.849	0	30	HHAC	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1C[C@@H]1CCCO1	1035918	GHLAVYDIUZYCRB-HOTGVXAUSA-N	404.536	3.928	0	30	HHAC	
CCS(=O)(=O)c1ccc(O)c(/N=N/[C@@H]2C(=O)N(c3cccc(Cl)c3)N=C2C)c1	106111334	ZPRGZCDOVOUNJZ-UAFUQJIBSA-N	420.878	3.714	0	30	HHAC	
CCOP(=O)(Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)OCC	44137750	VCEUSIFBURZFDR-INIZCTEOSA-N	415.423	3.973	0	30	HHAC	
COc1ccc(C[S@@](=O)C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1	2265276203	SFXGKNBNDTZBEW-AREMUKBSSA-N	415.298	3.633	0	30	HHAC	
CON=C(C[S@](=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl	254872381	XLCWMLSXXLHIGI-VWLOTQADSA-N	400.283	3.938	0	30	HHAC	
O=C(c1cccs1)N1CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	1023410	YTCNRMMQGHJNON-UHFFFAOYSA-N	419.355	3.592	0	30	HHAC	
O=C1CCC(c2ccc(NC(=O)CCN3CCC(c4ccccc4)CC3)cc2)=NN1	6096074	JQUDBRIUEIAJNQ-UHFFFAOYSA-N	404.514	3.509	0	30	HHAC	in-man
CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C	4390264	QFVRMIVGNSHJDB-UHFFFAOYSA-N	407.426	3.616	0	30	HHAC	
CCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccc(Cl)cc3)n2)on1	4394616	FEFRLNCGOQRQNC-UHFFFAOYSA-N	412.876	3.602	0	30	HHAC	
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3F)cc2)no1	1044820	PWNNNUJYAWLDMN-UHFFFAOYSA-N	424.454	3.871	0	30	HHAC	
CCC[C@H](C(=O)O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725240709	XUAGCDONODYBTK-JOCHJYFZSA-N	408.498	3.806	0	30	HHAC	
CCOC(=O)C(=CN(C1=NC[C@@H](C)S1)c1ccc(F)c(Cl)c1)C(=O)OCC	3138042	TUOUJJAQMPDWGH-LLVKDONJSA-N	414.886	3.787	0	30	HHAC	
CCCC[C@H](CC)CN(C[C@H](CC)CCCC)C(=O)C[C@@H](C(=O)O)S(=O)(=O)O	38643129	FUKVZKSKIJDQPU-KSZLIROESA-N	421.600	3.979	0	30	HHAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	36401079	BXMBCGHWVZGPNJ-SFHVURJKSA-N	402.447	3.592	0	30	HHAC	
CCOC(=O)[C@@](NC(=O)Nc1ccccc1)(Nc1ccccc1OC)C(F)(F)F	3138630	COAYCZQOTQXSIA-SFHVURJKSA-N	411.380	3.751	0	30	HHAC	
O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Br)cc1	1033750	MXEJJJMZXXUAOA-UHFFFAOYSA-N	403.301	3.982	0	30	HHAC	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1c(-c2ccccc2)noc1C	4325170	OEWPYWFPYAEABS-UHFFFAOYSA-N	414.487	3.853	0	30	HHAC	
CCC(=O)O[C@H]1C(=O)C[C@H]2CN(Cc3ccccc3)C[C@H]1N2[C@H](C)c1ccccc1	2265343821	VICYPWIVQJDPPE-LALUYCJQSA-N	406.526	3.597	0	30	HHAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N1C[C@@H](C)O[C@H](C)C1	1037524	BGTYWZTZQCFVBB-VXGBXAGGSA-N	413.948	3.792	0	30	HHAC	
O=C1[C@@H]2[C@H]3CSCN3[C@@H](C=Cc3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1	2265276526	UNKLTRXXWKZTPX-ZGXWSNOMSA-N	410.926	3.916	0	30	HHAC	
CCOC(=O)/C=C/c1cccc(Br)c1OCCNC(=O)OC(C)(C)C	202742684	PCYUHKIETPMZRS-MDZDMXLPSA-N	414.296	3.929	0	30	HHAC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1cccc(Br)c1	1025382	MBQLHGOXZJLWOG-UHFFFAOYSA-N	407.289	3.891	0	30	HHAC	
COc1ccc(S(=O)(=O)NNc2c(Cl)cc(Cl)cc2Cl)cc1OC	1040688	UVTMLBANTSADNR-UHFFFAOYSA-N	411.694	3.969	0	30	HHAC	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F	4324688	RCKHJEUIMDOJHC-NSHDSACASA-N	407.797	3.536	0	30	HHAC	
O[C@@H](CSc1ccccc1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1	4299520	NALRVUKYUOFNRE-OAHLLOKOSA-N	412.481	3.525	0	30	HHAC	
O=C(NC1CCN(C(=O)c2cccnc2Oc2ccccc2)CC1)c1ccccc1	4324689	ZIYGPPAFJNQPEM-UHFFFAOYSA-N	401.466	3.909	0	30	HHAC	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)no1	1027713	GOAVMKJONQWPRR-UHFFFAOYSA-N	409.826	3.829	0	30	HHAC	
FC(F)(F)c1cc(NC(=S)NCCCN2CCOCC2)cc(C(F)(F)F)c1	20413695	YUUCBGIVMNSQOC-UHFFFAOYSA-N	415.403	3.733	0	30	HHAC	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1	113305492	OATSQCPKQFFFPW-HIFRSBDPSA-N	408.296	3.882	0	30	HHAC	
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100380858	QRKPGAAPMDKMHE-FQUUOJAGSA-N	405.376	3.567	0	30	HHAC	
COc1ccc(COC[C@@H](Cn2ccnc2)OCCCCC(C)(C)C(=O)O)cc1	29475065	MBHDBIPQUMJLEI-HXUWFJFHSA-N	404.507	3.775	0	30	HHAC	
COc1ccc(OC[C@H](O)CNC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	1032833	ZMMPOWRCUYAGIS-HXUWFJFHSA-N	422.481	3.836	0	30	HHAC	
COc1ccc(-c2ccnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1	1029286	BNWZMXWDFBBYTM-UHFFFAOYSA-N	420.538	3.593	0	30	HHAC	
COc1ccc([C@H]2Oc3cc(OC)cc(OC)c3C(=O)[C@@]2(O)c2ccccc2)cc1	32274263	PJHFCPCNBXDENZ-RPWUZVMVSA-N	406.434	3.917	0	30	HHAC	
Cc1cc(Cl)c(Cl)cc1C1=NN(c2ccc(S(=O)(=O)CCO)cc2)CC1	33506283	ZSKBQNJOXKPYHR-UHFFFAOYSA-N	413.326	3.682	0	30	HHAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O	118924343	OEKUSRBIIZNLHZ-QHUBCZFSSA-N	406.563	3.657	0	30	HHAC	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	253497633	DLYVTEULDNMQAR-JKDCXEQGSA-N	422.606	3.537	0	30	HHAC	biogenic
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2562856	RHCPKKNRWFXMAT-BUEGDCSOSA-N	406.563	3.657	0	30	HHAC	
CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	1030019	PCRDLQPJQACLDY-UHFFFAOYSA-N	422.469	3.631	0	30	HHAC	
COc1cc(Br)cc2c(C(=O)N/N=C/c3ccc(N(C)C)o3)coc12	39127332	GPGSMDLOFXOXHP-UFWORHAWSA-N	406.236	3.627	0	30	HHAC	
O=C1[C@@H]2[C@H]3CSCN3[C@H](C=Cc3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1	2265276525	UNKLTRXXWKZTPX-YSTOQKLRSA-N	410.926	3.916	0	30	HHAC	
COc1ccc(C[S@](=O)C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1	2265276204	SFXGKNBNDTZBEW-SANMLTNESA-N	415.298	3.633	0	30	HHAC	
COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1N1CCOCC1	1046209	ZUCZCJAIWBZRTQ-UHFFFAOYSA-N	408.376	3.581	0	30	HHAC	
Cc1nc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)sc1Br	82162547	YKPCWBNDEFDKDJ-UHFFFAOYSA-N	424.166	3.677	0	30	HHAC	
Cn1cc(Cl)c([C@H]2NN=C(SCC(=O)Nc3cccc(Cl)c3)S2)n1	3137739	GUPLGCQKOHBOIP-ZDUSSCGKSA-N	402.332	3.705	0	30	HHAC	
CCCCCCOC[C@H](O)O[C@H](C)COC[C@@H](C)O[C@@H](O)COCCCCCC	31494609	IUQSQGHDEWZMCR-GXRSIYKFSA-N	422.603	3.644	0	30	HHAC	
CC(C)(C)OC(=O)N1CC2(CC[C@@H](CC34CC(I)(C3)C4)O2)C1	2265384903	GBSVTAAUWUYVCC-JQRITLKVSA-N	419.303	3.903	0	30	HHAC	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(F)cc1F	1036008	ZEUFEZCOPGXVPW-UHFFFAOYSA-N	406.429	3.851	0	30	HHAC	
COC(=O)C(=CNc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1	2265279514	DTAQMPZRHNNVQE-UHFFFAOYSA-N	410.289	3.658	0	30	HHAC	
COP(=O)(OC)[C@H](O[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	5998037	HZGOLOSDLOADOX-IMJSIDKUSA-N	404.825	3.874	0	30	HHAC	
O=C(CSc1nnc(O)n1-c1ccc(Cl)cc1)N1CCC(C(F)(F)F)CC1	12369983	ZUGNAJHRDSNLEQ-UHFFFAOYSA-N	420.844	3.519	0	30	HHAC	
O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@H]1C=NOCc1ccc(C(F)(F)F)cc1	254793070	ZCXFSGQWTAFNFC-RBUKOAKNSA-N	416.399	3.923	0	30	HHAC	
O=C(O)c1cc([C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)[nH]n1	675050915	AIHLIFUUBBLYFV-CQSZACIVSA-N	403.438	3.846	0	30	HHAC	
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl	1048424	NDWNWANOROCLIB-UHFFFAOYSA-N	424.950	3.775	0	30	HHAC	
Cc1csc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1	44321368	USYDGGCBXOHSGH-LJQANCHMSA-N	408.479	3.986	0	30	HHAC	
Cc1c(O)ccc2c1Oc1c(ccc(O)c1C)C21OC(=O)c2ccc(C(=O)O)cc21	6069039	ZINYNXRDPKOADB-UHFFFAOYSA-N	404.374	3.981	0	30	HHAC	
CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)C(=O)C[C@H](C(=O)O)S(=O)(=O)O	256123974	FUKVZKSKIJDQPU-OKZBNKHCSA-N	421.600	3.979	0	30	HHAC	
COc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)c(OC)c1	38806947	ZGMJGYQGBZWXDX-IRLDBZIGSA-N	410.514	3.652	0	30	HHAC	
Cc1csc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1	44321367	USYDGGCBXOHSGH-IBGZPJMESA-N	408.479	3.986	0	30	HHAC	
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@@H](C)[C@H]2O	15270851	FNANNZAGLCKFOL-AVCJSFLBSA-N	418.486	3.964	0	30	HHAC	biogenic
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@@H](C=Cc1ccccc1)N1CSC[C@@H]21	2265276523	UNKLTRXXWKZTPX-FUMNGEBKSA-N	410.926	3.916	0	30	HHAC	
COc1cc(C(=O)Nc2ccccc2I)cc(OC)c1OC	830337	VEDSXNXSQKGRTB-UHFFFAOYSA-N	413.211	3.569	0	30	HHAC	
O=C(NC1CCN(Cc2ccc(C(F)(F)F)nc2)CC1)N1CCc2ccccc2C1	24976854	TYWKSNSOPHAXGD-UHFFFAOYSA-N	418.463	3.833	0	30	HHAC	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccnc1Oc1ccccc1	4325279	JUAORLZTXCKZJF-UHFFFAOYSA-N	411.483	3.685	0	30	HHAC	
COc1ccc(S(=O)(=O)Nc2c(F)cc(F)cc2Br)cc1OC	1037923	UDWPVCWQNXGBRE-UHFFFAOYSA-N	408.220	3.545	0	30	HHAC	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084801	WMMCKWBGMVHFFM-PMACEKPBSA-N	417.550	3.823	0	30	HHAC	
CCOC(=O)c1cnn(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)c1N	1043177	BIBGEGMNDLNMJI-UHFFFAOYSA-N	401.507	3.956	0	30	HHAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3F)cc2)n1	1033571	AJDGUCSDDMRCBM-UHFFFAOYSA-N	415.450	3.677	0	30	HHAC	
Cc1ncc(OC[C@]2(c3cccc(F)c3)C[C@@H]2C(=O)Nc2ccc(F)cn2)c(C)n1	209650589	MUGXRYIUWFITCP-GCJKJVERSA-N	410.424	3.742	0	30	HHAC	
CN(C)c1cccc(N(C)C)c1CNS(=O)(=O)c1cc(Cl)sc1Cl	1023938	QVZHZHYQVVKRKX-UHFFFAOYSA-N	408.376	3.665	0	30	HHAC	
CNC(=O)c1ccccc1[S@](=O)c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1	212677677	MAHSNFBPPYMWFB-HZUPSRCKSA-N	402.479	3.655	0	30	HHAC	
COC(=O)c1cc(I)ccc1OC(=O)C=Cc1ccccc1	2265279654	NJCFECUOBXOPHR-UHFFFAOYSA-N	408.191	3.697	0	30	HHAC	
O=C(O)Cn1c2ccc(Br)cc2c(=O)c2cc(Br)ccc21	31415156	HSMIPBKKYPISMC-UHFFFAOYSA-N	411.049	3.764	0	30	HHAC	
O=C(O)CC1(CC(=O)Nc2ccc(I)cc2F)CCCC1	1041530	QCHMHFSXDIHRGG-UHFFFAOYSA-N	405.207	3.794	0	30	HHAC	
O=C(O)c1cc(O)nc2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	958742151	QGECONJLLSVZNR-UHFFFAOYSA-N	416.433	3.793	0	30	HHAC	
COc1cccc2c1OC[C@H](CO)[C@H]2N(C)C(=O)Nc1cccc(C(F)(F)F)c1	33850935	VTQGPTAAXDYXOT-YVEFUNNKSA-N	410.392	3.920	0	30	HHAC	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(C3CC3)cc12	35002701	NFEQVLKWQSHXJM-UHFFFAOYSA-N	402.447	3.847	0	30	HHAC	
O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1	34661130	CMKKPJNMYLOUCE-UHFFFAOYSA-N	405.473	3.583	0	30	HHAC	
COc1cc([N+](=O)[O-])ccc1/N=N/[C@H](C(C)=O)C(=O)Nc1ccc(Cl)cc1OC	111903635	MHMHZXRIMSWENT-BFQBXFRASA-N	420.809	3.945	0	30	HHAC	
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@H](C)[C@H]2O	15270846	FNANNZAGLCKFOL-SYTFOFBDSA-N	418.486	3.964	0	30	HHAC	biogenic
CN1c2cc(F)ccc2C(c2ccccc2)=NC[C@@H]1CN1C(=O)c2ccccc2C1=O	38646809	QTTOVYJPLUFODL-GOSISDBHSA-N	413.452	3.778	0	30	HHAC	
C[Sn](C)(C)[Si](c1ccccc1)(c1ccccc1)c1ccccc1	225754733	BJPWDJBFSGKETF-UHFFFAOYSA-N	423.220	3.573	0	30	HHAC	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCCO)no2)cc1C#N	116109870	XRVDGNKRPOAQTN-HXUWFJFHSA-N	404.470	3.632	0	30	HHAC	in-vitro
O=C(Oc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1	1038742	AHYXEJUUYHUJRN-UHFFFAOYSA-N	411.357	3.887	0	30	HHAC	
CN(c1nnc(SC[C@H](O)CNc2nccs2)s1)c1c[nH]c2ccccc12	223710521	WYHGACGLOQZKIX-LLVKDONJSA-N	418.573	3.809	0	30	HHAC	
COc1ccc([C@@H]2OC[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	257481755	MFIHSKBTNZNJIK-AERDPVEMSA-N	416.470	3.805	0	30	HHAC	biogenic
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc3c(c1)CCC(C)(C)O3)CC2	1034508	WBMONDAFPGDODH-UHFFFAOYSA-N	417.527	3.554	0	30	HHAC	
CN(c1nc2ccccc2s1)C1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1	1999437	IGMKTIJBFUMVIN-GOSISDBHSA-N	415.534	3.776	0	30	HHAC	investigational
O=C(O)[C@@H]1C[C@H](N2CCCCC2)CN1C(=O)OCC1c2ccccc2-c2ccccc21	200051375	HMXYVJRIIYUTRR-SBUREZEXSA-N	420.509	3.949	0	30	HHAC	
FC(F)(F)c1ccc(N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)nc1	4324587	UDTPYOKJXUOEIR-UHFFFAOYSA-N	413.827	3.943	0	30	HHAC	
COC(=O)c1ccc2c(Br)c(C(=O)OC)ccc2c1Br	72190303	AYNJKLGLVWJRJK-UHFFFAOYSA-N	402.038	3.938	0	30	HHAC	
COc1ccc(N2C(=O)c3ccc(Cl)cc3[C@H]2CC(=O)N2CCC(=O)CC2)cc1	33639301	OYZDYSSDTWQNKT-HXUWFJFHSA-N	412.873	3.632	0	30	HHAC	
O=S(=O)(NCc1ccccc1)c1cc(Br)c(Br)s1	12369057	DWBNIVXIXBHTIQ-UHFFFAOYSA-N	411.140	3.752	0	30	HHAC	
N[C@@H](CC(=O)O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1	21302020	IYJJGABCAVYYGZ-UGKGYDQZSA-N	407.491	3.989	0	30	HHAC	
CCCCCc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1	35600991	PSTZGPMRGGJGHD-UHFFFAOYSA-N	400.588	3.968	0	30	HHAC	
C[C@H](CC[C@@H](C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O	3138288	UQEBTLIDRMHQII-ZIAGYGMSSA-N	414.410	3.654	0	30	HHAC	
COc1ccc(-c2ccnc(SCC(=O)NCCSCc3ccco3)n2)cc1	4364804	DIIMUQILVRTZKZ-UHFFFAOYSA-N	415.540	3.887	0	30	HHAC	
O=C1C(=O)N(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(F)(F)F)c2ccc(F)cc21	20223923	QZQAOTOUVILRBD-LJQANCHMSA-N	417.362	3.956	0	30	HHAC	
O=C1OC(=O)c2ccccc2C1=NNc1ccc(Br)cc1Br	254749177	OQRYYEDXQVFWKH-UHFFFAOYSA-N	424.048	3.725	0	30	HHAC	
CC(C)(C)OC(=O)N1CC2(CC[C@H](CC34CC(I)(C3)C4)O2)C1	2265384904	GBSVTAAUWUYVCC-UWTIGNOOSA-N	419.303	3.903	0	30	HHAC	
O=S(=O)(Cc1ccc(F)cc1)Cc1noc(-c2ccc(OC(F)(F)F)cc2)n1	1047058	NTIMVQMBRZHRKX-UHFFFAOYSA-N	416.352	3.889	0	30	HHAC	
CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CC2)[C@H]1c1cccc([N+](=O)[O-])c1	33890719	RYNOIKBDZXRVBG-FQEVSTJZSA-N	414.458	3.736	0	30	HHAC	
COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2I)cc1	1040973	KLPGWALJQULTEZ-UHFFFAOYSA-N	423.659	3.754	0	30	HHAC	
Cc1nn(CC(=O)O)c(C)c1CNC(=O)OCC1c2ccccc2-c2ccccc21	725240374	ADOMRPWPPJTSDC-UHFFFAOYSA-N	405.454	3.623	0	30	HHAC	
CCOC(=O)C(=CN(C1=NC[C@H](C)S1)c1ccc(F)c(Cl)c1)C(=O)OCC	3138043	TUOUJJAQMPDWGH-NSHDSACASA-N	414.886	3.787	0	30	HHAC	
CCS(=O)(=O)c1ccc(O)c(/N=N/[C@H]2C(=O)N(c3cccc(Cl)c3)N=C2C)c1	106111332	ZPRGZCDOVOUNJZ-SGRLSNSRSA-N	420.878	3.714	0	30	HHAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1S(=O)(=O)N1CCCCC1	1038107	RVXBRRZRFHAKJU-UHFFFAOYSA-N	419.977	3.717	0	30	HHAC	
CSc1nnc(-c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3)s2)n1C	2152856	HJHCZAYKYRJJOI-UHFFFAOYSA-N	401.922	3.687	0	30	HHAC	
O=C1NC(SCc2c(F)cccc2Cl)=NC1=Cc1ccc(-n2cncn2)cc1	2265276357	BROIRXKIZNUJPK-UHFFFAOYSA-N	413.865	3.820	0	30	HHAC	
O=C(Nc1ccc2ccccc2n1)C1CCN(c2nccc(C(F)(F)F)n2)CC1	1033322	IZBLOSQJPAIKFM-UHFFFAOYSA-N	401.392	3.899	0	30	HHAC	
CCOC(=O)c1cnc(C(F)(F)F)nc1Sc1nc(-c2cccs2)n[nH]1	3129623	JTYHPUZZKGXTCV-UHFFFAOYSA-N	401.395	3.670	0	30	HHAC	
CCCCNS(=O)(=O)c1nn(Cc2ccccc2)c2ccc(Br)cc12	607717024	ABBKUBGIIDQSAF-UHFFFAOYSA-N	422.348	3.926	0	30	HHAC	
CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CN1C(=O)c2ccccc2C1=O	27522407	GJJJVONLYFECJX-MRXNPFEDSA-N	413.452	3.778	0	30	HHAC	
Cc1cc(S(=O)(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c(C)cc1Cl	1042159	DMLAWZWWDBBDOO-UHFFFAOYSA-N	403.935	3.949	0	30	HHAC	
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	248050324	QRKPGAAPMDKMHE-IGQOVBAYSA-N	405.376	3.567	0	30	HHAC	
O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	13465276	MWDUQSOPJVQYFM-UHFFFAOYSA-N	423.391	3.664	0	30	HHAC	
Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)cc1	1033891	FLUIKMYBZKLQAN-UHFFFAOYSA-N	404.879	3.559	0	30	HHAC	
CC(C)(C(=O)Oc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1	1046964	MUGLQTFVCSMBIH-UHFFFAOYSA-N	407.797	3.912	0	30	HHAC	
O=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1cc(Cl)cc(Cl)c1	19834828	YBJZAGAFMAIOGZ-UHFFFAOYSA-N	407.345	3.933	0	30	HHAC	
O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H](C=Cc1ccccc1)N1CSC[C@@H]21	2265276524	UNKLTRXXWKZTPX-LWYYNNOASA-N	410.926	3.916	0	30	HHAC	
CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)C(=O)C[C@@H](C(=O)O)S(=O)(=O)O	38643133	FUKVZKSKIJDQPU-BZSNNMDCSA-N	421.600	3.979	0	30	HHAC	
O=C(O)c1c[nH]nc1[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240433	FWMFYNMUMBQTPA-AWEZNQCLSA-N	403.438	3.846	0	30	HHAC	
CCCC[C@](C)(OC)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	5514885	GGDWDKDPRJFMHD-KJTATHNZSA-N	412.567	3.579	0	30	HHAC	in-man
CN(C)CCCNC(=O)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl	2147535	VMJLAPJNBUEOJR-UHFFFAOYSA-N	410.301	3.792	0	30	HHAC	
CCOC(=O)/C(=C(/C)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	4299690	DTGDPVRDNDWIIS-RXWSAZGZSA-N	414.408	3.794	0	30	HHAC	
COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CSC1	1037660	XQPZHYWEPXVMGE-UHFFFAOYSA-N	424.931	3.727	0	30	HHAC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc(-c2ccno2)s1	12368796	XWKASQBHVVFFFG-UHFFFAOYSA-N	401.469	3.845	0	30	HHAC	
O=C(Nn1c(S)nc2ccc(Cl)cc2c1=O)c1cccnc1Oc1ccccc1	100253525	IZRRQHZNPDQGJK-UHFFFAOYSA-N	424.869	3.910	0	30	HHAC	
CC(C)CCn1cc(CCNC(=O)Cn2ncc3ccccc3c2=O)c2ccccc21	888088270	CXVITVSKDHAFLE-UHFFFAOYSA-N	416.525	3.756	0	30	HHAC	
CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc4nonc4c3)n2C)cc1	1040119	KVLOCZXOMWEDGJ-UHFFFAOYSA-N	408.487	3.873	0	30	HHAC	
Brc1cnc2nc(-c3ccccc3I)[nH]c2c1	15042018	NCDMZOXQRVCBLP-UHFFFAOYSA-N	400.017	3.992	0	30	HHAC	
CCCCCCOC[C@H](O)O[C@@H](C)COC[C@@H](C)O[C@@H](O)COCCCCCC	31494607	IUQSQGHDEWZMCR-CIAFKFPVSA-N	422.603	3.644	0	30	HHAC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ccncc2)CC1	4325200	IKHCYRGAOCNKQJ-UHFFFAOYSA-N	400.841	3.800	0	30	HHAC	
O=C1CS[C@@H](c2cccnc2)N1c1ccc(I)cc1F	1045897	GITPTQRALRDQPH-AWEZNQCLSA-N	400.216	3.604	0	30	HHAC	
COc1cc(C(=O)NCc2cc3c([nH]c4ccccc43)c(C)n2)cc(OC)c1OC	38174263	PBDXVIBLJCEDIV-UHFFFAOYSA-N	405.454	3.980	0	30	HHAC	
CNCC[C@@H](Oc1cccc2c(OS(=O)(=O)O)c(OC)ccc12)c1cccs1	97974988	XYZBSFYKOKLCKI-MRXNPFEDSA-N	423.512	3.821	0	30	HHAC	in-vitro
O=S(=O)(c1ccccc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1	1035900	HMOCCUFQBMAIGC-UHFFFAOYSA-N	407.948	3.851	0	30	HHAC	
CCCn1c(=O)c2c(nc(/C=C/c3cc(C)c(OC)cc3C)n2C)n(CCC)c1=O	26395801	NYAGDHMTEWNZRA-MDZDMXLPSA-N	410.518	3.513	0	30	HHAC	
O[C@H](CNCc1ccc2c(c1)OCO2)COc1ccc(SC(F)(F)F)cc1	4324482	KCTVRNALCIZAGP-CYBMUJFWSA-N	401.406	3.557	0	30	HHAC	
COc1ccc(Br)c(-c2nc(CS(=O)(=O)c3ccsc3)no2)c1	1047049	FQOFSYIEMIDTEG-UHFFFAOYSA-N	415.290	3.543	0	30	HHAC	
O=C(N[C@H](Cc1cc(O)nc2ccccc12)C(=O)O)c1ccc(Cl)c(Cl)c1	2048484290	ACWAZPNCTSGRIS-MRXNPFEDSA-N	405.237	3.673	0	30	HHAC	
O=C1c2cc(Br)ccc2-c2ccc(S(=O)(=O)N3CCCCC3)cc21	1616057486	WJJPNSXIZONWNW-UHFFFAOYSA-N	406.301	3.835	0	30	HHAC	
Cc1cc(C)c(-n2c(SCc3cc(=O)oc4cc(O)ccc34)n[nH]c2=O)c(C)c1	1033876	YRSZTDLVUOAQDN-UHFFFAOYSA-N	409.467	3.590	0	30	HHAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N1C[C@H](C)O[C@@H](C)C1	1037525	BGTYWZTZQCFVBB-RYUDHWBXSA-N	413.948	3.792	0	30	HHAC	
CCOC(=O)[C@](NC(=O)Nc1ccccc1)(Nc1ccccc1OC)C(F)(F)F	3138629	COAYCZQOTQXSIA-GOSISDBHSA-N	411.380	3.751	0	30	HHAC	
O[C@@H](CSc1ccc(F)cc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	20421538	WBSJSDUBUKAUOD-MRXNPFEDSA-N	415.456	3.515	0	30	HHAC	
O=C(O)[C@H]1C[C@H](OC(F)(F)F)CN1C(=O)OCC1c2ccccc2-c2ccccc21	1615841422	WAYBBIGVHFJNQP-KPZWWZAWSA-N	421.371	3.999	0	30	HHAC	
CC(=NNC(=S)NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccco1	263629028	PTVSRGZUWHWTGT-UHFFFAOYSA-N	402.332	3.676	0	30	HHAC	
CCOC(=O)C1CCN(S(=O)(=O)c2sc3ccc(Cl)cc3c2C)CC1	1033619	CPHOYTJJBSBOPB-UHFFFAOYSA-N	401.937	3.827	0	30	HHAC	
COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1nccnc1C(=O)O	1034310	NWXVARQSYLMQSH-UHFFFAOYSA-N	417.830	3.596	0	30	HHAC	
CON=C(C[S@@](=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl	254872380	XLCWMLSXXLHIGI-RUZDIDTESA-N	400.283	3.938	0	30	HHAC	
CC(=O)Nc1cccc(C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)c1	1036020	FFCGILUAZPAESB-UHFFFAOYSA-N	403.885	3.832	0	30	HHAC	
CC(C)(C)C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	19880072	HPYPIXCFGFNLML-UHFFFAOYSA-N	407.440	3.807	0	30	HHAC	
CC(C)(C)OC(=O)N1CCN(CCNC(=O)Nc2cc(Cl)cc(Cl)c2)CC1	19835292	MQBABGWJQMSDIZ-UHFFFAOYSA-N	417.337	3.668	0	30	HHAC	
Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@@H]2C(=O)Nc2ccc(F)cn2)c(C)n1	209650622	MUGXRYIUWFITCP-XMSQKQJNSA-N	410.424	3.742	0	30	HHAC	
CCOC(Cc1nnc(SCC(=O)c2cccc(C(F)(F)F)c2)n1C)OCC	1031891	QAMJJVVAUIHMBA-UHFFFAOYSA-N	417.453	3.751	0	30	HHAC	
COC(=O)c1ccc(CN2CCC(NCc3ccc(C(F)(F)F)nc3)CC2)cc1	19615905	WLXSDYYXAMTTJF-UHFFFAOYSA-N	407.436	3.641	0	30	HHAC	
COc1ccccc1N1CCN(C(=O)[C@H](C)Oc2ccnc3c(C)ccc(C)c23)CC1	4307408	MJQSBZVGHNUMQD-IBGZPJMESA-N	419.525	3.976	0	30	HHAC	
CN(c1nnc(SC[C@@H](O)CNc2nccs2)s1)c1c[nH]c2ccccc12	223710569	WYHGACGLOQZKIX-NSHDSACASA-N	418.573	3.809	0	30	HHAC	
CCCCCCOC[C@@H](O)O[C@H](C)COC[C@@H](C)O[C@@H](O)COCCCCCC	5820334	IUQSQGHDEWZMCR-YSFYHYPLSA-N	422.603	3.644	0	30	HHAC	
C[S@](=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1	100217079	TUFNGRLBCCOOID-AREMUKBSSA-N	405.785	3.761	0	30	HHAC	
Nc1nnc(SCc2c(-c3ccccc3)nnn2-c2ccc(F)cc2F)s1	1048964	HUTQXPVFLLBHNA-UHFFFAOYSA-N	402.455	3.939	0	30	HHAC	
O=S(=O)(c1cc(Br)c(Cl)s1)N1C=CC(C(F)(F)F)=NCC1	1028494	RIVMFWDBQJLJRV-UHFFFAOYSA-N	423.663	3.685	0	30	HHAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ncc(C)n2Cc2ccccc2Cl)cc1	33866233	UCTXHTLGIWQGAP-UHFFFAOYSA-N	418.906	3.652	0	30	HHAC	
Cc1cc(C(F)(F)F)cc(S(=O)(=O)CCOC(=O)c2cccc(Cl)c2)n1	1046970	CRWULDVXRWUXKW-UHFFFAOYSA-N	407.797	3.693	0	30	HHAC	
O=c1[nH]c2ccccc2nc1NN=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	8888411	NJLQHHZVXQSJTR-CYBMUJFWSA-N	422.401	3.865	0	30	HHAC	
CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)n1	1042656	DOCGWETVZQBVQM-UHFFFAOYSA-N	409.316	3.665	0	30	HHAC	
CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1cc(C)ccn1)C(F)(F)F	20432325	MLVQMNTZMZFBPP-QGZVFWFLSA-N	415.799	3.707	0	30	HHAC	
CCCc1c(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cnn1-c1ccccc1	1031191	JSAKVXFAIAWFEH-UHFFFAOYSA-N	423.469	3.881	0	30	HHAC	
COc1cc2c(cc1OC)CN(c1nc(Cl)nc3cc(OC)c(OC)cc13)CC2	34517116	CYZSIZPWTTTXNQ-UHFFFAOYSA-N	415.877	3.880	0	30	HHAC	
CCOC(=O)/C(=C(/C)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O	95917929	DTGDPVRDNDWIIS-YNGKYYQNSA-N	414.408	3.794	0	30	HHAC	
COP(=O)(OC)[C@@H](O[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	5998041	HZGOLOSDLOADOX-IUYQGCFVSA-N	404.825	3.874	0	30	HHAC	
O=C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)Sc1ccc(F)cc1F	1047885	AMLKPCXRPCGFDI-UHFFFAOYSA-N	400.332	3.956	0	30	HHAC	
COc1c(Br)c(Br)c(Br)c2c1OCCO2	1040994	SJZMQNZEKBFMTK-UHFFFAOYSA-N	402.864	3.754	0	30	HHAC	
COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2ccc(OC)cc2)n1	4394747	STILOFYOJXNQII-UHFFFAOYSA-N	409.467	3.984	0	30	HHAC	
O=S(=O)(c1cc(Br)c(Cl)s1)N1CCN(c2ccccc2)CC1	1046535	YZOJHMXZXINRAY-UHFFFAOYSA-N	421.769	3.675	0	30	HHAC	
COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)noc2C)ccc1N1CCOCC1	1029360	FWIOXWJIVXYOBW-UHFFFAOYSA-N	421.453	3.526	0	30	HHAC	
COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)/C=C/C(=O)O	8618108	POYVCXBWJCBMKP-SNAWJCMRSA-N	415.345	3.925	0	30	HHAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(n2cccn2)CC1	725240953	NWQNREQRXHSVBO-UHFFFAOYSA-N	417.465	3.708	0	30	HHAC	
Cc1cc(OC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)nc3)CCO2)ccc1Cl	22631707	UHWALJMRONSDQS-OAHLLOKOSA-N	414.811	3.982	0	30	HHAC	
O=c1[nH]nc(SCc2c(Cl)cccc2Cl)n1-c1ccc2c(c1)OCCO2	1324204	SOIOHVSZVVHYMY-UHFFFAOYSA-N	410.282	3.931	0	30	HHAC	
CC(C)(C)c1cc(S(=O)(=O)O)c2cc(C(C)(C)C)cc(S(=O)(=O)O)c2c1	2510344	UAVWWXVXXQGHGA-UHFFFAOYSA-N	400.518	3.928	0	30	HHAC	
Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c2ccccc21	5688405	TUVMLZMPSJOPGY-DEOSSOPVSA-N	401.466	3.749	0	30	HHAC	
COP(=O)(OC)[C@H](O[C@@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	5998038	HZGOLOSDLOADOX-DMTCNVIQSA-N	404.825	3.874	0	30	HHAC	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1N(C(=O)c1ccccc1)c1cccc2cccnc12	77024253	LCOXNRQVTDCZEM-YHELAOLJSA-N	409.445	3.604	0	30	HHAC	
Fc1ccc(-c2n[nH]cc2CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1	20421678	DNZDIKGNEVEJBW-UHFFFAOYSA-N	405.399	3.952	0	30	HHAC	
O=S(=O)(c1cc(Cl)sc1Cl)N1CCN(CCc2ccccc2)CC1	35600983	KPNRMJKJUPPUAZ-UHFFFAOYSA-N	405.372	3.604	0	30	HHAC	
FC(F)(F)c1cccc(NC(=S)N2CCCC[C@H]2CCN2CCOCC2)c1	20412859	UJXPRLXTFQTKTL-KRWDZBQOSA-N	401.498	3.979	0	30	HHAC	
CC(C)(CCn1c(=O)[nH]c2ccccc21)NC[C@@H](O)COc1cccc2ccccc12	1999501	YWRIUGFSIQMHJK-LJQANCHMSA-N	419.525	3.681	0	30	HHAC	in-man
FC(F)(F)c1cccc(NC(=S)N2CCCC[C@@H]2CCN2CCOCC2)c1	20412857	UJXPRLXTFQTKTL-QGZVFWFLSA-N	401.498	3.979	0	30	HHAC	
COc1ccc2nc(C)cc(NN3C(=O)/C(=C\c4ccc(O)c(OC)c4)N=C3C)c2c1	195785835	UQWVVMFGZUBDOK-KEBDBYFISA-N	418.453	3.895	0	30	HHAC	
O=C(NCC1CC1)c1ccccc1NS(=O)(=O)c1cc(Cl)sc1Cl	1032805	QVFJIKXPEWHYFV-UHFFFAOYSA-N	405.328	3.996	0	30	HHAC	
O[C@H](CSc1ccccc1)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1	4299521	NALRVUKYUOFNRE-HNNXBMFYSA-N	412.481	3.525	0	30	HHAC	
Nc1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1O	98089159	DNIZNEVDYHGUPY-OAQYLSRUSA-N	418.449	3.509	0	30	HHAC	
COC(=O)c1cccc2c1c(I)cn2C(=O)OC(C)(C)C	382710168	XMXJGTSJMAHQJT-UHFFFAOYSA-N	401.200	3.816	0	30	HHAC	
COc1ccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3)CC2)cc1	4364549	XTKPMRWHMDLGGQ-UHFFFAOYSA-N	401.938	3.681	0	30	HHAC	
O=C(c1ccc(F)cc1F)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	1046454	FCCFRXTWNYPFPK-UHFFFAOYSA-N	401.381	3.527	0	30	HHAC	
CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084803	WMMCKWBGMVHFFM-VQTJNVASSA-N	417.550	3.823	0	30	HHAC	
O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2cccc(Br)c2)C1=O	19765841	DSAMXEIKHRKNID-CQSZACIVSA-N	406.257	3.572	0	30	HHAC	
COc1ccc([C@@H]2Oc3cc(OC)cc(OC)c3C(=O)[C@]2(O)c2ccccc2)cc1	32274265	PJHFCPCNBXDENZ-BJKOFHAPSA-N	406.434	3.917	0	30	HHAC	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1	4325107	WHVXXENJLPPBIA-UHFFFAOYSA-N	417.409	3.788	0	30	HHAC	
CC(C)(C)c1ccc(-c2noc(CSc3n[nH]c(=O)n3Cc3ccco3)n2)cc1	1034243	FRAOYNPNRVXIJZ-UHFFFAOYSA-N	411.487	3.853	0	30	HHAC	
COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1	2265276219	WYMDXXSMQXLDSI-UHFFFAOYSA-N	415.298	3.599	0	30	HHAC	
O=C1Nc2ccccc2C1=Cc1cnc(N2CCN(Cc3ccccc3)CC2)s1	2265279519	FSAMNOQBFXRPRE-UHFFFAOYSA-N	402.523	3.958	0	30	HHAC	
CCOC(=O)C1CCN(c2ccccc2CN2CCN(Cc3ccccc3)CC2)CC1	19834915	XQUZNSHJVXVSQK-UHFFFAOYSA-N	421.585	3.784	0	30	HHAC	
Fc1ccc(NC(=S)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1Cl	1023268	HTRFOKKCSWZXCA-UHFFFAOYSA-N	419.835	3.807	0	30	HHAC	
Cc1ncc(OC[C@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1	209650650	MUGXRYIUWFITCP-AVRDEDQJSA-N	410.424	3.742	0	30	HHAC	
O=S(=O)(c1ccc(-c2cnco2)cc1)N(Cc1ccccn1)Cc1ccccn1	1025738	WPMBINAMPWQYLQ-UHFFFAOYSA-N	406.467	3.523	0	30	HHAC	
C[C@@H](c1ccccc1)n1c(SCC(=O)c2cc(-c3ccccc3)no2)n[nH]c1=O	1034080	IVZRUPVMUWKNID-AWEZNQCLSA-N	406.467	3.811	0	30	HHAC	
COCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1	3131811	DCQJVKJZSYQFTR-UHFFFAOYSA-N	417.314	3.561	0	30	HHAC	
N[C@@H](CC(=O)O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1	21302014	IYJJGABCAVYYGZ-SIKLNZKXSA-N	407.491	3.989	0	30	HHAC	
O=C(C[C@@H]1SC(N[C@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1cc(Cl)ccc1Cl	100241300	FFYQUHGGSJODDX-MJVIGCOGSA-N	410.326	3.874	0	30	HHAC	
COP(=O)(OC)[C@@H](O[C@@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	5998042	HZGOLOSDLOADOX-QWWZWVQMSA-N	404.825	3.874	0	30	HHAC	
CC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc(Cl)ncc2Br)C1	953095532	XAEAFVFTZJQVMT-SNVBAGLBSA-N	405.724	3.634	0	30	HHAC	
CCCOc1ccc([C@@H]2CC(=O)NC(C)=C2C(=O)OCc2ccc3n[nH]cc3c2)cc1	958529442	MTGLSDSHPSGPDA-FQEVSTJZSA-N	419.481	3.973	0	30	HHAC	
Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CCCC(F)(F)C1	1616057387	HRIVJNRTOWNFIR-UHFFFAOYSA-N	422.354	3.504	0	30	HHAC	
Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1cccc(Br)c1)OCO3	2005847	RSHMNPPFIJILTR-UHFFFAOYSA-N	416.227	3.757	0	30	HHAC	
Cc1ccc(S(=O)(=O)C(C#N)=CN2CCN(c3cc(Cl)ccc3C)CC2)cc1	33786278	VNOYUJMCZLVPHJ-UHFFFAOYSA-N	415.946	3.918	0	30	HHAC	
CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccc(C)cn1)C(F)(F)F	20432320	LBZPGLYOYFYHTG-KRWDZBQOSA-N	415.799	3.707	0	30	HHAC	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F	247450918	ZVKABNMPEGUGSJ-DLUFYBHQSA-N	404.388	3.679	0	30	HHAC	
O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1	1028469	KRJNYSVIQKOTQM-UHFFFAOYSA-N	404.290	3.805	0	30	HHAC	
C[C@H](CN1CCN(Cc2ccccc2)CC1)N(C(=O)c1ccoc1)c1ccccn1	20432299	VSMFDKKIQXPUEK-HXUWFJFHSA-N	404.514	3.528	0	30	HHAC	
Cc1cc(C)n(-c2nnc(SCC(=O)NCc3ccccc3)c3ccccc23)n1	1366868	VGTDWSKCYZUZMF-UHFFFAOYSA-N	403.511	3.841	0	30	HHAC	
CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)OCc3ccccc3)CC2)CC1	669371049	RYZOOKFINUWPSP-UHFFFAOYSA-N	417.550	3.777	0	30	HHAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1	1033524	INJXCNCKDBMSPK-UHFFFAOYSA-N	415.450	3.677	0	30	HHAC	
CC(C)(C)OC(=O)n1nc(I)c2cc(Cl)c(C=O)cc21	396127726	JXPSVXVUHZWVAY-UHFFFAOYSA-N	406.607	3.890	0	30	HHAC	
C[C@@H](CC[C@H](C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O	3138289	UQEBTLIDRMHQII-KBPBESRZSA-N	414.410	3.654	0	30	HHAC	
CS(=O)(=O)c1sc(C(=O)NC(=O)Nc2ccccc2Cl)c2c1C=CCC2	1038434	PSZQBDNZPMDEDF-UHFFFAOYSA-N	410.904	3.726	0	30	HHAC	
CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C	4216763	IMYHGORQCPYVBZ-NLFFAJNJSA-N	408.542	3.926	0	30	HHAC	in-man
Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1023984	AJEZEVIUNROBKQ-UHFFFAOYSA-N	401.332	3.875	0	30	HHAC	
C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1	3952725	FHEYFIGWYQJVDR-ACJLOTCBSA-N	402.878	3.539	0	30	HHAC	in-man
O=C(NC[C@@H](Cc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	95750649	GHMLGGDNHSFPRJ-QGZVFWFLSA-N	402.450	3.864	0	30	HHAC	
O=C(O)C1=NOC2(CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)C1	95883815	HJMIGJGBCMNOGF-UHFFFAOYSA-N	406.438	3.631	0	30	HHAC	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	95707553	DLYVTEULDNMQAR-LVJXKWOISA-N	422.606	3.537	0	30	HHAC	biogenic
FC(F)(F)c1cnc(N2CCN(C(=S)N[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c(Cl)c1	100380027	FVGOAZSUFDEAKQ-HUBLWGQQSA-N	416.900	3.715	0	30	HHAC	
CCCCN(CCCC)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c(N=N)c1	223465304	DZRWPGLAJBXXOX-MRXNPFEDSA-N	406.483	3.803	0	30	HHAC	
O=C(CCC(=O)N1CCc2ccccc21)Nc1ccc(I)cc1	1025415	LHMOPXSLAHJWQO-UHFFFAOYSA-N	420.250	3.599	0	30	HHAC	
COc1ccccc1C1CCN(Cc2cccc(C(=O)N3CCC(O)CC3)c2)CC1	4324938	HDNAQFOUEZTRAC-UHFFFAOYSA-N	408.542	3.672	0	30	HHAC	
O=C(N[C@@H](Cc1cc(O)nc2ccccc12)C(=O)O)c1ccc(Cl)c(Cl)c1	2048484289	ACWAZPNCTSGRIS-INIZCTEOSA-N	405.237	3.673	0	30	HHAC	
CON=C[C@H](c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N	254303804	QCOWGRAZWNIBLM-OAHLLOKOSA-N	417.796	3.773	0	30	HHAC	
CC(C)c1ccc(NC(=O)CSc2nnc(OC(=O)N(C)C)n2C2CC2)cc1	1034098	QHYIILHNJYMQQE-UHFFFAOYSA-N	403.508	3.528	0	30	HHAC	
COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1	27415684	NGOLMNWQNHWEKU-DEOSSOPVSA-N	424.449	3.587	0	30	HHAC	biogenic
Brc1cnc2nc(-c3ccc(I)cc3)cn2c1	39325747	NMOKELLWKLXNET-UHFFFAOYSA-N	400.017	3.763	0	30	HHAC	
CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1	100255545	DOTBKKGDHAEVOJ-GOSISDBHSA-N	414.408	3.794	0	30	HHAC	
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@@H](C)[C@@H]2O	15270848	FNANNZAGLCKFOL-CRTZDJKQSA-N	418.486	3.964	0	30	HHAC	biogenic
C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O	11689014	SDAMYSWGWHXMRT-MRXNPFEDSA-N	422.504	3.781	0	30	HHAC	in-vivo
O=C(O)c1[nH]nnc1[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	685939359	MXLSHWVZYMIMHP-SFHVURJKSA-N	404.426	3.589	0	30	HHAC	
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)C(=O)C1	5782174	IHXSKOQMJPMEFP-UHFFFAOYSA-N	401.469	3.631	0	30	HHAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	119599424	MAFJMPFLJJCSTB-RZVFHVBQSA-N	404.547	3.865	0	30	HHAC	
CCOc1ccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)cc1	3046817	ZFNJQGYJDVINDR-UHFFFAOYSA-N	405.248	3.628	0	30	HHAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(F)(F)F)[C@H]1c1ccccc1Cl	31490674	XBNFAKYRYKBSAO-HNNXBMFYSA-N	403.784	3.853	0	30	HHAC	
COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/OC(=O)c1ccc(Cl)cc1	1031936	ADAAZDNXRMJHTR-YSURURNPSA-N	419.771	3.781	0	30	HHAC	
COC(=O)c1cccn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1046441	KIDZLWXYBDXWHT-UHFFFAOYSA-N	401.284	3.549	0	30	HHAC	
O=C(N=S1CCC2(C1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	4361599	WDJQDAYHLYHZLT-UHFFFAOYSA-N	401.328	3.813	0	30	HHAC	
COc1ccc(C(=O)N[C@H](C(=O)N[C@H]2CCCc3ccccc32)C(C)C)c(OC)c1	38806949	ZGMJGYQGBZWXDX-UNMCSNQZSA-N	410.514	3.652	0	30	HHAC	
O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc2c(c1)OCCCO2	1034803	NUSUOWDCMUMJPM-UHFFFAOYSA-N	408.526	3.511	0	30	HHAC	
CCCC[C@@](C)(OC)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	4213854	GGDWDKDPRJFMHD-WNMQLICKSA-N	412.567	3.579	0	30	HHAC	in-man
O[C@@H](COc1ccc(F)cc1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1	13465153	ZQGCLBJDEBVUTQ-MRXNPFEDSA-N	421.925	3.651	0	30	HHAC	
COc1cc2c(cc1OC)CN1CC[C@@H](NC(=O)c3cc4ccccc4o3)C[C@H]1C2	597789	QTZLEYMNJDXQRD-RTBURBONSA-N	406.482	3.769	0	30	HHAC	
CCC(=O)O[C@@H]1C(=O)C[C@H]2CN(Cc3ccccc3)C[C@H]1N2[C@H](C)c1ccccc1	2265343822	VICYPWIVQJDPPE-WYGBCJSASA-N	406.526	3.597	0	30	HHAC	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F	4324687	RCKHJEUIMDOJHC-LLVKDONJSA-N	407.797	3.536	0	30	HHAC	
CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cc(C)ccn1)C(F)(F)F	20432323	MLVQMNTZMZFBPP-KRWDZBQOSA-N	415.799	3.707	0	30	HHAC	
COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)COCC(=O)O	1029744	RSAHPIXHTKIIIO-UHFFFAOYSA-N	405.472	3.539	0	30	HHAC	
Cc1c(C(=O)Nc2ccncc2)cc(-c2ccccc2)n1CCCN1CCOCC1	20224145	BKELGKRWRYBEBA-UHFFFAOYSA-N	404.514	3.833	0	30	HHAC	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)[C@H]2CC=CC=C21	147359204	UFURVIWPPNHOLO-KRWDZBQOSA-N	418.401	3.946	0	30	HHAC	
CCCC[C@H](CC)CN(C[C@H](CC)CCCC)C(=O)C[C@H](C(=O)O)S(=O)(=O)O	256123973	FUKVZKSKIJDQPU-FGTMMUONSA-N	421.600	3.979	0	30	HHAC	
Cc1nccc(-c2cccc(S(=O)(=O)NCc3c(-c4ccccc4)noc3C)c2)n1	1025377	ACZWZYBLHUYWSG-UHFFFAOYSA-N	420.494	3.894	0	30	HHAC	
CON(C)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C	8700470	CDULJUABPASGCG-FQEVSTJZSA-N	414.502	3.721	0	30	HHAC	
O=c1[nH]c2ccccc2nc1NN=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	8888412	NJLQHHZVXQSJTR-ZDUSSCGKSA-N	422.401	3.865	0	30	HHAC	
O=C(C[C@H]1SC(N[C@@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1cc(Cl)ccc1Cl	100241289	FFYQUHGGSJODDX-UOJCWERNSA-N	410.326	3.874	0	30	HHAC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)N1C[C@H](C)O[C@H](C)C1	18043454	BGTYWZTZQCFVBB-TXEJJXNPSA-N	413.948	3.792	0	30	HHAC	
CCCc1c(C(=O)N2CCN(c3ccccc3OC)CC2)cnn1-c1ccccc1	1032251	NPJGVYLBESXXLM-UHFFFAOYSA-N	404.514	3.796	0	30	HHAC	
O=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc2c(c1)OCO2	96463893	JDEFSHDRTXLRDO-UHFFFAOYSA-N	412.489	3.986	0	30	HHAC	
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2cccs2)CC1	3620792	JBZRLYJWUZOCQL-UHFFFAOYSA-N	400.544	3.741	0	30	HHAC	in-vitro
COC(=O)c1cc([C@]2(O)OC(=O)c3cccc4cccc2c34)c2ccccc2c1O	5997490	QJYUGFCUWYOCDJ-XMMPIXPASA-N	400.386	3.849	0	30	HHAC	
CN1c2cc(F)ccc2C(c2ccccc2)=NC[C@H]1CN1C(=O)c2ccccc2C1=O	38646813	QTTOVYJPLUFODL-SFHVURJKSA-N	413.452	3.778	0	30	HHAC	
CCOC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1	1037243	PIUTXDLZTOOASO-UHFFFAOYSA-N	402.516	3.963	0	30	HHAC	
CNC(=O)c1ccccc1[S@@](=O)c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1	212677611	MAHSNFBPPYMWFB-CQMIANAGSA-N	402.479	3.655	0	30	HHAC	
O=C(Nc1ccc(Cl)cc1)OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1	1046890	JFBPAIPEZFQSDJ-UHFFFAOYSA-N	408.785	3.776	0	30	HHAC	
CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(I)cc1	8007907	RQXYNVRRVMRPKL-UHFFFAOYSA-N	404.248	3.535	0	30	HHAC	
Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc2c(c1)OCCO2	1035892	VAHZPHMDCGTUTM-UHFFFAOYSA-N	401.875	3.975	0	30	HHAC	
COc1ccccc1N1CCN(C(=S)NCc2cccc(Br)c2)CC1	243288086	LBRVXNMEZRGIJU-UHFFFAOYSA-N	420.376	3.654	0	30	HHAC	
COc1cc(NC(=O)c2ncc(C(F)(F)F)cc2Cl)c(C(=O)O)cc1OC	1038827	LORFFZAQIFUMLR-UHFFFAOYSA-N	404.728	3.722	0	30	HHAC	
O=C1N[C@@H](Cc2c[nH]c3ccccc23)c2nc3ccccc3c(=O)n2-c2ccccc21	3776135	BUTFEAMXSRJHIM-NRFANRHFSA-N	406.445	3.894	0	30	HHAC	biogenic,in-vitro
O=C(O)c1[nH]nnc1[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	685939358	MXLSHWVZYMIMHP-GOSISDBHSA-N	404.426	3.589	0	30	HHAC	
C[C@H]1O[C@H]1[C@@H]1C[C@@H]1C1=C(Br)[C@H]2O[C@H](C=C=CBr)C[C@H]2O1	146407347	DOBIJRXDCBLKRN-BKSCVJEVSA-N	404.098	3.636	0	30	HHAC	
CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CN1C(=O)c2ccccc2C1=O	27522409	GJJJVONLYFECJX-INIZCTEOSA-N	413.452	3.778	0	30	HHAC	
O=c1c(Br)c(O)c2ccc3c(O)c(Br)c(=O)c4ccc1c2c34	238790285	FMHCQTBSAUMCHY-UHFFFAOYSA-N	422.028	3.678	0	30	HHAC	
O=S(=O)(Oc1ccccc1)n1ncc2c(Br)cc(C(F)(F)F)cc21	257351647	GHVOLSPKZAALFS-UHFFFAOYSA-N	421.194	3.990	0	30	HHAC	
Cc1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccc2c(c1)OCCO2	1035894	OKUMFUXTMJEUTM-UHFFFAOYSA-N	416.890	3.731	0	30	HHAC	
CN(C)c1cc(C(F)(F)F)nc2c(I)c(C(C)(C)C)nn12	1039259	VXTBNOCNQBVNIG-UHFFFAOYSA-N	412.197	3.716	0	30	HHAC	
CN(C)S(=O)(=O)c1ccc2c(c1)N([C@H]1CN3CCC1CC3)c1ccccc1S2	5317815	HTHHBTMNLHMBHQ-IBGZPJMESA-N	415.584	3.634	0	30	HHAC	in-man
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	248050325	QRKPGAAPMDKMHE-XDQVBPFNSA-N	405.376	3.567	0	30	HHAC	
C[C@@H](CC[C@@H](C)OC(=O)c1ccccc1C(=O)O)OC(=O)c1ccccc1C(=O)O	3138287	UQEBTLIDRMHQII-OKILXGFUSA-N	414.410	3.654	0	30	HHAC	
O=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2nc(-c3cccnc3)no2)CC1	19615608	AJJSQQIRJUAMFF-UHFFFAOYSA-N	403.364	3.565	0	30	HHAC	
COc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1	1043447	DMOJWHINOJKAMU-UHFFFAOYSA-N	406.410	3.748	0	30	HHAC	
COc1ccccc1N1CCN(C(=O)[C@@H](C)Oc2ccnc3c(C)ccc(C)c23)CC1	1029250	MJQSBZVGHNUMQD-LJQANCHMSA-N	419.525	3.976	0	30	HHAC	
O=C(Nc1ccc(C(F)(F)F)cn1)C1CCN(c2nccc(C(F)(F)F)n2)CC1	1034064	SNUDHKZPGZQVTR-UHFFFAOYSA-N	419.329	3.764	0	30	HHAC	
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](N)C[C@H]1C[C@H]3O	118935416	AVHAEQZRKMRLKH-SRNOMOOLSA-N	421.622	3.504	0	30	HHAC	
CON=C(CNS(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(Cl)cc1	254490881	HWTSZXHSZWTQHV-UHFFFAOYSA-N	407.706	3.976	0	30	HHAC	
O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)C1CCC1	1029622	SAQNQCRRDCWNOQ-UHFFFAOYSA-N	418.110	3.920	0	30	HHAC	
COc1ccc(OC[C@@H](O)CNC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	1032834	ZMMPOWRCUYAGIS-FQEVSTJZSA-N	422.481	3.836	0	30	HHAC	
O=C(NC[C@H]1CCC2(CC(C(=O)O)C2)O1)OCC1c2ccccc2-c2ccccc21	958741954	KCKIRWRPPYJTRA-DMISQSQKSA-N	407.466	3.938	0	30	HHAC	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	15449191	DLYVTEULDNMQAR-YVLOHNMQSA-N	422.606	3.537	0	30	HHAC	biogenic
CN(C)CCCNC(=O)c1c(F)cccc1NC(=O)c1cccc(C(F)(F)F)c1	3128801	OVJOJADPSOIOGM-UHFFFAOYSA-N	411.399	3.778	0	30	HHAC	
CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1	2048464847	LLCVDQHLYHBAHR-UHFFFAOYSA-N	410.421	3.758	0	30	HHAC	
Cc1cc(S(=O)(=O)NCc2c(N(C)C)cccc2N(C)C)c(Cl)cc1Cl	1023939	HMNMSFOFVWPPSB-UHFFFAOYSA-N	416.374	3.912	0	30	HHAC	
COc1ccc(C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC	4324694	FOOKSOTZDZCFMB-UHFFFAOYSA-N	406.885	3.891	0	30	HHAC	
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2SC3)cc1	26673721	ACFQQDXFCVFBIX-UHFFFAOYSA-N	411.430	3.811	0	30	HHAC	
Cc1csc2c(N3CCN(C(=S)Nc4ccc(F)cc4F)CC3)ncnc12	13703752	KMVHRBYSGHMGMR-UHFFFAOYSA-N	405.499	3.797	0	30	HHAC	
O=C(NCCCCCCNC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	1603553	JOXJDRRYJBURON-UHFFFAOYSA-N	406.952	3.520	0	30	HHAC	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N1CCOCC1	1615671956	ONPUZAFUIIBDGE-UHFFFAOYSA-N	416.865	3.610	0	30	HHAC	
CC(C)(CC(=O)O)CC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1	1029941	FCQMWIXMDJSZFW-UHFFFAOYSA-N	409.939	3.879	0	30	HHAC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3)cs2)c(=O)c2ccccc12	1046837	UDZNHPYAZSXRTI-UHFFFAOYSA-N	419.506	3.982	0	30	HHAC	
O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1	19924935	CFUXHNZAIVTBNF-UHFFFAOYSA-N	405.464	3.643	0	30	HHAC	
Cc1cc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)c(Cl)cc1Cl	1044237	IRVUCSDQNLVBLO-UHFFFAOYSA-N	419.374	3.715	0	30	HHAC	
CCCc1cnc(N2CCCN(S(=O)(=O)c3cc(C)c(Cl)cc3C)CC2)nc1	1048304	MROWWVFOIXLFIW-UHFFFAOYSA-N	422.982	3.600	0	30	HHAC	
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100380860	QRKPGAAPMDKMHE-XUXIUFHCSA-N	405.376	3.567	0	30	HHAC	
O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CCOCC2	756959339	XMIJCIAJLBUJBS-OAQYLSRUSA-N	407.466	3.749	0	30	HHAC	
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](COC(=O)c1ccccc1O)c1ccccc1)C2	267330436	XBWYGTQLENSUNQ-BBTUJRGHSA-N	409.482	3.501	0	30	HHAC	
O=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1ccco1	19924665	ZTJULHNHTOGDTG-UHFFFAOYSA-N	417.391	3.667	0	30	HHAC	
COc1ccc(C(C)=O)cc1COn1c(-c2ccccc2)nc2ccccc2c1=O	1040783	KUSBTNDEWVLJCR-UHFFFAOYSA-N	400.434	3.904	0	30	HHAC	
Brc1cnc2[nH]c(-c3cccc(I)c3)nc2c1	15042014	PIZWYLOKVBMLBQ-UHFFFAOYSA-N	400.017	3.992	0	30	HHAC	
CCN(CC)CCNC(=O)CCN(C(=O)c1ccccc1)c1cccc(Cl)c1	1853532	ORKIZHZYGTVKQK-UHFFFAOYSA-N	401.938	3.835	0	30	HHAC	
CCOC(=O)c1c(SC)nc2c(C(F)(F)F)cccc2c1N1CCOCC1	19924975	BYECOEPDGYNFIZ-UHFFFAOYSA-N	400.422	3.989	0	30	HHAC	
CCOC(=O)[C@](NCc1ccccc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F	20413761	CQHAOTPSTWGYMZ-SFHVURJKSA-N	414.811	3.681	0	30	HHAC	
CN(C)c1oc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)cc1Br	39127222	MDLFOZKUFVHDHT-WQLSENKSSA-N	404.220	3.615	0	30	HHAC	
O=C(O)c1nccnc1C(=O)Nc1ccc(Oc2c(Cl)cccc2Cl)nc1	4334866	ODINIPCSCKLFTJ-UHFFFAOYSA-N	405.197	3.921	0	30	HHAC	
O=C(O)[C@H]1[C@@H](C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(F)(F)F)[C@H]2C=C[C@H]1C2	215756683	ZVKABNMPEGUGSJ-GGIWKMKYSA-N	404.388	3.679	0	30	HHAC	
O=C(O)c1cc([C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)[nH]n1	675050914	AIHLIFUUBBLYFV-AWEZNQCLSA-N	403.438	3.846	0	30	HHAC	
COc1ccccc1N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1	1046523	DTTJVXNNNQQNSD-UHFFFAOYSA-N	402.560	3.748	0	30	HHAC	
ON=C(c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1	254617476	TUOWVZALXAMCRA-UHFFFAOYSA-N	402.779	3.851	0	30	HHAC	
C[C@]12CC(=O)N[C@@H]1N(C(=O)c1cccc(C(F)(F)F)c1)[C@H](c1ccccc1O)C2	43620476	DOQSYCNJTJREJJ-BEVDRBHNSA-N	404.388	3.851	0	30	HHAC	
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1/N=N/N(C)CC(=O)O	5863055	ZUALJMVDIMHVIT-GHVJWSGMSA-N	400.435	3.751	0	30	HHAC	
CC(C)c1ccc(NC(=O)CSc2nncn2-c2ccc3c(c2)OCCO3)cc1	1035879	PNPLMGWRCDPXFE-UHFFFAOYSA-N	410.499	3.893	0	30	HHAC	
Cc1nc([C@H]2COc3ccccc3O2)ncc1S(=O)(=O)c1ccc(Cl)cc1	1040108	IAIBHUAXCGUPJA-QGZVFWFLSA-N	402.859	3.784	0	30	HHAC	
O[C@H](COc1ccc(F)cc1)CN1CCN(c2nc3ccc(Cl)cc3s2)CC1	13465156	ZQGCLBJDEBVUTQ-INIZCTEOSA-N	421.925	3.651	0	30	HHAC	
O=C(O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I	146165586	XISGSQGGJXUUEP-AACQVBLVSA-N	415.246	3.796	0	30	HHAC	
CCCC[Sn](CCCC)(CCCC)c1cnnn1COC	206061228	NYAZVLGIRTVRSX-UHFFFAOYSA-N	402.171	3.938	0	30	HHAC	
Cc1ncc(OC[C@@]2(c3ccc(F)cc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1	118079624	QWTZLWXSNDATQA-PGRDOPGGSA-N	410.424	3.742	0	30	HHAC	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F	247450939	ZVKABNMPEGUGSJ-REYLAHKVSA-N	404.388	3.679	0	30	HHAC	
CC(C)(C)c1cc(CCC(=O)OCCCS(=O)(=O)O)cc(C(C)(C)C)c1O	33637263	XQVWWZMAJVYTAI-UHFFFAOYSA-N	400.537	3.741	0	30	HHAC	
Cc1nn(-c2ccccc2)nc1C(=O)Oc1cc(C(F)(F)F)nn1-c1ccccc1	1031278	VNDWMANZOUTIAG-UHFFFAOYSA-N	413.359	3.999	0	30	HHAC	
CCCCN1Cc2c(n(Cc3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	4332987	STNFDODTZBOCNO-UHFFFAOYSA-N	412.493	3.967	0	30	HHAC	
COC(=O)c1sccc1NC(=O)c1cc(S(=O)(=O)C(C)C)c(SC)s1	2155621	HBOYMHYNXPEKKJ-UHFFFAOYSA-N	419.571	3.753	0	30	HHAC	
c1ccc(CCn2nnnc2CN2CCC(c3nc4ccccc4s3)CC2)cc1	4966600	PSHVISIKIHGBST-UHFFFAOYSA-N	404.543	3.905	0	30	HHAC	
O=S(=O)(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1	63156398	PUTZGWCMXULJNM-UHFFFAOYSA-N	407.539	3.810	0	30	HHAC	
COc1ccc(CCNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1OC	1045056	NJZWPAXWZUSRKA-UHFFFAOYSA-N	413.326	3.858	0	30	HHAC	
CC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)NCCCCCCO)cc21	888107047	RKZSLAZUCFWAKL-UHFFFAOYSA-N	401.507	3.748	0	30	HHAC	
CCOC(=O)/C=C1\CN([C@@H](C(=O)C2CC2)c2ccccc2F)CC[C@@H]1SC(C)=O	146763365	YLDYDAMEIDTDLR-ZHJOWBGWSA-N	419.518	3.689	0	30	HHAC	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1cccc(C(F)(F)F)c1	4325293	IBYNCJFKRDKHHP-UHFFFAOYSA-N	401.410	3.908	0	30	HHAC	
CCOC(=O)c1ccc(NC(=O)NC(=O)c2c(SC)nsc2SC)cc1	3119685	AYRMYUXDOGQWNK-UHFFFAOYSA-N	411.530	3.726	0	30	HHAC	
O=C(CN1CCN(CC=Cc2ccccc2)CC1)Nc1ccccc1Br	2265241375	UKXHDCQKBKFOHH-UHFFFAOYSA-N	414.347	3.719	0	30	HHAC	
CNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2ccc(F)cc2F)c1OC	1857603338	OUNXGNDVWVPCOL-UHFFFAOYSA-N	410.417	3.537	0	30	HHAC	
CON=C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N	254303803	QCOWGRAZWNIBLM-HNNXBMFYSA-N	417.796	3.773	0	30	HHAC	
CC(C)(C)OC(=O)N1CC[C@H](NC2CCC(NC(=O)OCc3ccccc3)CC2)C1	309809309	VVUJTGOQLKMGLC-MHJFOBGBSA-N	417.550	3.823	0	30	HHAC	
CC1(C)CCc2cc(S(=O)(=O)N(Cc3ccccn3)Cc3ccccn3)ccc2O1	4362527	XKSKAHAZZLJWMM-UHFFFAOYSA-N	423.538	3.971	0	30	HHAC	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O	118924340	OEKUSRBIIZNLHZ-NKZLLDEXSA-N	406.563	3.657	0	30	HHAC	
O=C(O)c1cnnn1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725241107	XPRZGIMJFPLIQM-UHFFFAOYSA-N	418.453	3.562	0	30	HHAC	
COc1ccc(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	19835067	SCIIHABOJLMOJD-UHFFFAOYSA-N	417.435	3.821	0	30	HHAC	
COc1ccc([C@@H]2Oc3cc(OC)cc(OC)c3C(=O)[C@@]2(O)c2ccccc2)cc1	32274262	PJHFCPCNBXDENZ-ZEQRLZLVSA-N	406.434	3.917	0	30	HHAC	
COC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3)sc2nc1C(OC)OC	1031899	WKIGUIQUAPMLPK-UHFFFAOYSA-N	420.874	3.841	0	30	HHAC	
COc1cc(OC)c2c(=O)c(OC)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1	13604083	CMRBCUQYNLDSKE-UHFFFAOYSA-N	402.399	3.512	0	30	HHAC	biogenic
CN(Cc1ccccc1)c1ncc(S(=O)(=O)N2CCCCC2)cc1Br	953028393	SAZQHYLBFVCLNO-UHFFFAOYSA-N	424.364	3.655	0	30	HHAC	
CN(C)c1cccc(N(C)C)c1CNC(=O)NC(=O)c1c(Cl)cccc1Cl	1023934	TYHMXPHDLPDGDM-UHFFFAOYSA-N	409.317	3.765	0	30	HHAC	
COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4)OC[C@@H]23)cc1OC	257481756	MFIHSKBTNZNJIK-LYZACZEUSA-N	416.470	3.805	0	30	HHAC	biogenic
CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CC2)[C@@H]1c1cccc([N+](=O)[O-])c1	33890717	RYNOIKBDZXRVBG-HXUWFJFHSA-N	414.458	3.736	0	30	HHAC	
CCOC(=O)c1cc2c(NC(C)=O)c(C(=O)OCC)sc2nc1C(F)(F)F	4394855	CYYXBDBENROMLQ-UHFFFAOYSA-N	404.366	3.627	0	30	HHAC	
COc1cc(OC)cc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c1	34105049	GFHYHAMWWWMKJT-UHFFFAOYSA-N	407.470	3.630	0	30	HHAC	
O=S(=O)(c1ccccc1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	20443606	KBRJXYXNKYOSFK-UHFFFAOYSA-N	421.444	3.765	0	30	HHAC	
FC(F)(F)c1cnc(N2CCN(C(=S)N[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)c(Cl)c1	100380025	FVGOAZSUFDEAKQ-SLEUVZQESA-N	416.900	3.715	0	30	HHAC	
COc1cc2c(cc1OC)CN1CC[C@H](NC(=O)c3cc4ccccc4o3)C[C@H]1C2	3795292	QTZLEYMNJDXQRD-RBUKOAKNSA-N	406.482	3.769	0	30	HHAC	
CN(C)C=C(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N	8781629	YDPYUZDTWPZNMF-UHFFFAOYSA-N	415.824	3.959	0	30	HHAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1	605706197	ICYOVMHBNOYQPN-UHFFFAOYSA-N	414.314	3.946	0	30	HHAC	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccccc23)cc1	603710	VUSRFTDIRYHHTA-MRXNPFEDSA-N	408.405	3.685	0	30	HHAC	
CC(C)(C)c1ccc(NC(=O)CN2CCOCC2)c(NC(=O)c2cccs2)c1	20458596	UQSFKWVKMHRCMH-UHFFFAOYSA-N	401.532	3.569	0	30	HHAC	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N1C(=O)CC[C@@H]1O	2242137813	YYROAISCXBYHNT-KRWDZBQOSA-N	402.813	3.620	0	30	HHAC	
O=S(=O)(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	1047309	FYIWCCIYBFHFSM-UHFFFAOYSA-N	410.735	3.827	0	30	HHAC	
C[S@@](=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1	13466302	TUFNGRLBCCOOID-SANMLTNESA-N	405.785	3.761	0	30	HHAC	
C[C@H](c1ccccc1)n1c(SCC(=O)c2cc(-c3ccccc3)no2)n[nH]c1=O	1034081	IVZRUPVMUWKNID-CQSZACIVSA-N	406.467	3.811	0	30	HHAC	
CC(C)(CCn1c(=O)[nH]c2ccccc21)NC[C@H](O)COc1cccc2ccccc12	1999500	YWRIUGFSIQMHJK-IBGZPJMESA-N	419.525	3.681	0	30	HHAC	in-man
O=C(NC1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)C1CCCCC1	1037004	HRHXPEUIIBHUTH-UHFFFAOYSA-N	419.374	3.843	0	30	HHAC	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N1C(=O)CC[C@H]1O	2242137814	YYROAISCXBYHNT-QGZVFWFLSA-N	402.813	3.620	0	30	HHAC	
CCCC(=O)Oc1c(OC)cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12	5819646	ZRKHWLRSNPTLPH-UHFFFAOYSA-N	400.383	3.594	0	30	HHAC	biogenic
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)CCC(=O)C[C@@H]1C[C@H]3O	22063288	CIZOGAIBGCZRCL-SVHSVDIPSA-N	420.590	3.745	0	30	HHAC	in-vitro
O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1	16801718	OWYQUTASGCNGKK-UHFFFAOYSA-N	409.298	3.657	0	30	HHAC	
CSc1nnc(-c2ccc(S(=O)(=O)Nc3ccccc3Cl)s2)n1C	1038155	JJBFCKJACOWGTQ-UHFFFAOYSA-N	400.938	3.720	0	30	HHAC	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1c(O)ccc2c(S(=O)(=O)O)cccc12	111901009	VQQVOVNXPALKHE-VEGAHXMMSA-N	424.438	3.667	0	30	HHAC	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1C[C@H]1CCCO1	1035917	GHLAVYDIUZYCRB-CVEARBPZSA-N	404.536	3.928	0	30	HHAC	
CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc([N+](=O)[O-])cc21	254498922	FNGSPYRVOWOQBT-UHFFFAOYSA-N	408.197	3.716	0	30	HHAC	
O=C1N(Br)C(=O)C(c2ccccc2)(c2ccccc2)N1Br	6566532	YHELUCUIFBBFGG-UHFFFAOYSA-N	410.065	3.814	0	30	HHAC	
O=C(NC[C@H](Cc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	95750646	GHMLGGDNHSFPRJ-KRWDZBQOSA-N	402.450	3.864	0	30	HHAC	
O[C@@H](CNCc1ccc2c(c1)OCO2)COc1ccc(SC(F)(F)F)cc1	4324483	KCTVRNALCIZAGP-ZDUSSCGKSA-N	401.406	3.557	0	30	HHAC	
O[C@@H](CNCCNc1ncccc1C(F)(F)F)COc1ccc(Cl)c(Cl)c1	12338942	OZKXQMJKCKPFLX-NSHDSACASA-N	424.250	3.849	0	30	HHAC	
O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CCOCC2	756959325	XMIJCIAJLBUJBS-NRFANRHFSA-N	407.466	3.749	0	30	HHAC	
O=C(CSc1n[nH]c(=O)n1-c1cccc(F)c1)Nc1cc(Cl)cc(Cl)c1	1047494	CMVCHAVZWFMWEL-UHFFFAOYSA-N	413.261	3.737	0	30	HHAC	
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	253497631	DLYVTEULDNMQAR-CEATWCAFSA-N	422.606	3.537	0	30	HHAC	biogenic
COc1ccc2[nH]cc(CCNC(=O)c3ccc(I)cc3)c2c1	38652460	IBZRVQQQPNRCAM-UHFFFAOYSA-N	420.250	3.754	0	30	HHAC	
O=C(N[C@H](C(=O)O)[C@@H]1Cc2ccccc2O1)OCC1c2ccccc2-c2ccccc21	1554770944	RPNWIMMGSOULIG-GOTSBHOMSA-N	415.445	3.982	0	30	HHAC	
O=S(=O)(c1cccc(F)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	1029186	AVTOAAGPLNHYBN-UHFFFAOYSA-N	411.911	3.600	0	30	HHAC	
Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c2ccccc21	5688408	TUVMLZMPSJOPGY-XMMPIXPASA-N	401.466	3.749	0	30	HHAC	
COc1cc2c(cc1OC)CN1CC[C@H](NC(=O)c3cc4ccccc4o3)C[C@@H]1C2	2576159	QTZLEYMNJDXQRD-OALUTQOASA-N	406.482	3.769	0	30	HHAC	
Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccccc1	1039993	LMVNIIOTMVHXJI-UHFFFAOYSA-N	412.540	3.662	0	30	HHAC	
O=C(CCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21	254714844	YDEPGJKLWUQNLS-UHFFFAOYSA-N	422.224	3.671	0	30	HHAC	
Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OCC(F)(F)F)nc1	3129647	BVURFMGZVGTBNU-UHFFFAOYSA-N	423.420	3.549	0	30	HHAC	
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccccc23)cc1	3973408	VUSRFTDIRYHHTA-INIZCTEOSA-N	408.405	3.685	0	30	HHAC	
CCN(CC)c1ccc2cc(-c3nc4cc(S(=O)(=O)O)ccc4o3)c(=O)oc2c1	5139517	VUXZSPWJVRUDAW-UHFFFAOYSA-N	414.439	3.694	0	30	HHAC	in-vitro
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1sc(-c3cnccn3)nc1C)CC2	1033797	LFXFVIBKVLDUGC-CYBMUJFWSA-N	410.499	3.685	0	30	HHAC	
COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1	1043846	LCWRXOVCIOIRGE-UHFFFAOYSA-N	416.499	3.700	0	30	HHAC	
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCN	135980967	CYFSEFXOZKXQFQ-IUQGRGSQSA-N	406.659	3.830	0	30	HHAC	
Cn1cc(Cl)c([C@@H]2NN=C(SCC(=O)Nc3cccc(Cl)c3)S2)n1	3137740	GUPLGCQKOHBOIP-CYBMUJFWSA-N	402.332	3.705	0	30	HHAC	
CC(C)(C)OC(=O)N1CCO[C@]2(CCCC[C@@H]2NC(=O)OCc2ccccc2)C1	321729024	SMLXLXQVIOQADE-PGRDOPGGSA-N	404.507	3.862	0	30	HHAC	
O=C1CS[C@H](c2cccnc2)N1c1ccc(I)cc1F	1045898	GITPTQRALRDQPH-CQSZACIVSA-N	400.216	3.604	0	30	HHAC	
CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1	205015414	JNFGPFCMGCTDCD-SFHVURJKSA-N	416.430	3.610	0	30	HHAC	
COCCC[C@]1(O)SC[C@H]2[C@@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1	255962330	AJYWROKDQMJIES-FUDKSRODSA-N	412.555	3.724	0	30	HHAC	
O[C@@H](CN1CCN(Cc2c(F)cccc2Cl)CC1)Cn1ccc2ccccc21	95626628	CIRWJIBTDIZRSF-SFHVURJKSA-N	401.913	3.613	0	30	HHAC	
O=S(=O)(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)n1cccc1	1024318	FAUHRKQLXANKJZ-UHFFFAOYSA-N	403.300	3.607	0	30	HHAC	
CC(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2Cc3ccccc3C2)cc1	1033984	NBYFQZYXYQJDLS-UHFFFAOYSA-N	408.527	3.766	0	30	HHAC	
Cn1c(CNC(=O)c2ccc(OC(F)(F)F)cc2)nnc1SCc1ccccc1	1040316	SDVHUQUOZICINZ-UHFFFAOYSA-N	422.432	3.936	0	30	HHAC	
CC1(C)OC[C@@H]2C[C@@H](n3ccc4c(N[C@H]5CCc6ccccc65)ncnc43)[C@H](O)[C@@H]2O1	605699596	JEQAZKRUGIIONQ-FARZLIQASA-N	420.513	3.604	0	30	HHAC	
COc1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(N)=O)s2)cc1	1026370	ODDLWIWSZXBZJG-UHFFFAOYSA-N	422.915	3.977	0	30	HHAC	
Cc1c(C(=O)NCc2ccco2)cc(-c2ccccc2)n1CCCN1CCOCC1	20224143	ITFXQLUUMJQNRC-UHFFFAOYSA-N	407.514	3.709	0	30	HHAC	
CN(C)S(=O)(=O)c1cc(-c2cs/c(=N/c3ccccc3)n2C)ccc1Cl	4216912	NRWBCTIORMNETF-CZIZESTLSA-N	407.948	3.890	0	30	HHAC	in-man
COc1ccc(C(=O)N[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C(C)C)c(OC)c1	38806950	ZGMJGYQGBZWXDX-RBBKRZOGSA-N	410.514	3.652	0	30	HHAC	
COC(=O)c1cc(NC(=O)c2c(Cl)cccc2Cl)ccc1N1CCOCC1	1029008	VRJUUPGXXJOUBR-UHFFFAOYSA-N	409.269	3.869	0	30	HHAC	
CC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1	4324564	IBRWMHFNYZKSPW-UHFFFAOYSA-N	423.435	3.793	0	30	HHAC	
O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@H]1C=NOCc1ccc(C(F)(F)F)cc1	254793069	ZCXFSGQWTAFNFC-OALUTQOASA-N	416.399	3.923	0	30	HHAC	
COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F	1031275	ZKYCFDUQNPOSSC-UHFFFAOYSA-N	415.190	3.706	0	30	HHAC	
COCCCNC(=O)c1c(-c2c(C)nn(C)c2Oc2ccc(Cl)cc2)noc1C	1614976251	RYVDTFSWOTZEQI-UHFFFAOYSA-N	418.881	3.904	0	30	HHAC	
Fc1ccc(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	19924876	ULYNKKPEIQAOOJ-UHFFFAOYSA-N	405.399	3.952	0	30	HHAC	
CON=C(CS(=O)(=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl	254290022	HJDOQQSRHOKFTE-UHFFFAOYSA-N	416.282	3.604	0	30	HHAC	
O=C(O)[C@@H]1C[C@@H](N2CCCCC2)CN1C(=O)OCC1c2ccccc2-c2ccccc21	200051339	HMXYVJRIIYUTRR-HXOBKFHXSA-N	420.509	3.949	0	30	HHAC	
COC(=O)Nc1ccc(C)cc1OCCOc1cc(C=O)c(C)cc1NC(=O)OC	2265362270	GHKPFBQSPQBDSD-UHFFFAOYSA-N	416.430	3.930	0	30	HHAC	
CCCCCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1	4297065	SDWYODMVODLWBV-UHFFFAOYSA-N	410.561	3.900	0	30	HHAC	
CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1	1026911	DOTBKKGDHAEVOJ-SFHVURJKSA-N	414.408	3.794	0	30	HHAC	
CCOC(=O)/C=C1\CN([C@@H](C(=O)C2CC2)c2ccccc2F)CC[C@H]1SC(C)=O	146763543	YLDYDAMEIDTDLR-VUGUFIJQSA-N	419.518	3.689	0	30	HHAC	
CCN(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C	1024304	PTFRTIUIUIINTB-UHFFFAOYSA-N	413.536	3.767	0	30	HHAC	
CN(C)S(=O)(=O)c1ccc2c(c1)N([C@@H]1CN3CCC1CC3)c1ccccc1S2	4214243	HTHHBTMNLHMBHQ-LJQANCHMSA-N	415.584	3.634	0	30	HHAC	in-man
COc1ccc(N=c2oc3cc(O)ccc3cc2C(=O)NCc2ccco2)c(OC)c1	254837664	KSMPDWYZSYDSDP-UHFFFAOYSA-N	420.421	3.911	0	30	HHAC	
CSc1nc2cc(C(C)(C)C)nn2c(N)c1S(=O)(=O)c1ccc(Cl)cc1	1037587	GETMUBJALRSBHT-UHFFFAOYSA-N	410.952	3.817	0	30	HHAC	
Cc1ccc2oc(=O)n(CCc3noc(-c4ccc(C(F)(F)F)nc4C)n3)c2c1	1033628	HPDXHCHZDKGMGV-UHFFFAOYSA-N	404.348	3.918	0	30	HHAC	
CCCCN(CCCC)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(N=N)c1	223465258	DZRWPGLAJBXXOX-INIZCTEOSA-N	406.483	3.803	0	30	HHAC	
O=C1CC(c2ccccc2)CC(=O)N1c1ccc(I)cc1F	4371436	ZVRFWUZXNFZETH-UHFFFAOYSA-N	409.198	3.868	0	30	HHAC	
COc1ccc(CCNS(=O)(=O)c2ccc(-c3csc(C)n3)s2)cc1OC	1023448	MXUVFVBCYGEQOO-UHFFFAOYSA-N	424.569	3.718	0	30	HHAC	
CC(C)(C)OC(=O)Nc1cccc(CN2CCC(NC(=O)OC(C)(C)C)CC2)n1	36443633	HSSVRQGOTMISSK-UHFFFAOYSA-N	406.527	3.918	0	30	HHAC	
COc1cc(Br)c(O)c(C=NNC(=O)c2ccc(C(F)(F)F)cc2)c1	254871179	PZUOEVLMHOYVFV-UHFFFAOYSA-N	417.181	3.946	0	30	HHAC	
O=S(=O)(CCN1C=CC(C(F)(F)F)=NCC1)c1ccc(Cl)cc1Cl	20421587	MIZAYKZMVOFGEK-UHFFFAOYSA-N	401.237	3.600	0	30	HHAC	
O=C(c1ccc(F)cc1F)N1CCCN(c2nc(-c3ccccc3)ns2)CC1	1029203	RQAWWLZYGVMNAZ-UHFFFAOYSA-N	400.454	3.836	0	30	HHAC	
CCN(CC)CCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	36047498	GLOOWNAIGXEWER-UHFFFAOYSA-N	406.392	3.734	0	30	HHAC	
CSc1ccccc1Nc1cc(N2CCNCC2)cc2c(NCC3CC3)ncnc12	575440537	PMXISEZWYWSIMV-UHFFFAOYSA-N	420.586	4.327	0	30	HHAC	
CCOC(=O)N1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1	1036200	CFQYTZZUPWXXSJ-UHFFFAOYSA-N	401.513	3.683	0	30	HHAC	
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](COC(=O)c1ccccc1O)c1ccccc1)C2	238790078	XBWYGTQLENSUNQ-WFXMLNOXSA-N	409.482	3.501	0	30	HHAC	
COc1cc2c(cc1OC)CN1CC[C@@H](NC(=O)c3cc4ccccc4o3)C[C@@H]1C2	587411	QTZLEYMNJDXQRD-MOPGFXCFSA-N	406.482	3.769	0	30	HHAC	
COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NN1CCCCC1	1042793	ZEZLHIOPXBNTKW-UHFFFAOYSA-N	413.261	3.957	0	30	HHAC	
O[C@H](CN1CCN(Cc2c(F)cccc2Cl)CC1)Cn1ccc2ccccc21	95626627	CIRWJIBTDIZRSF-GOSISDBHSA-N	401.913	3.613	0	30	HHAC	
COC(=O)c1ccc(Cl)cc1N(Cc1c(F)cccc1Cl)S(C)(=O)=O	1044582	IRVDBCFCKYCZRR-UHFFFAOYSA-N	406.262	3.885	0	30	HHAC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3C)cc2)n1	1033576	MSGMMRKTIQDFAP-UHFFFAOYSA-N	411.487	3.847	0	30	HHAC	
CCCCNC(=O)Nc1ccccc1SC[C@H](O)Cn1ccc(C(F)(F)F)n1	3125869	YDJXWNLCETWAGY-CYBMUJFWSA-N	416.469	3.977	0	30	HHAC	
O=S(=O)(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1	1047310	CZFWXIGVDJPSIU-UHFFFAOYSA-N	409.842	3.539	0	30	HHAC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	36401080	BXMBCGHWVZGPNJ-GOSISDBHSA-N	402.447	3.592	0	30	HHAC	
O=S(=O)(Nc1ncnc2scc(Br)c12)c1ccc(Cl)cc1	498045655	XSCXNHULDBVAGU-UHFFFAOYSA-N	404.698	3.908	0	30	HHAC	
COc1ccc(-c2n[nH]cc2CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1	20421684	DTWZTIPYWXUTIX-UHFFFAOYSA-N	417.435	3.821	0	30	HHAC	
CC(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C(C)=O)C1=O	33948976	YDFQQMIIYCLLNJ-SFHVURJKSA-N	405.237	3.613	0	30	HHAC	
Cc1cccc(C)c1Nc1oc2c(c1-c1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C	139549403	SRSJYMZMLCSGCY-UHFFFAOYSA-N	420.425	3.766	0	30	HHAC	
Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccco1	1030746	CFVVCAPGMUXCEJ-UHFFFAOYSA-N	418.327	3.948	0	30	HHAC	
COc1ccccc1NC(=O)N=S1CCN(C(=O)c2ccc(Cl)cc2)CC1	4361695	NKKWFVVREDSTGL-UHFFFAOYSA-N	405.907	3.838	0	30	HHAC	
Cc1cc(-c2c(C(=O)N3CCOCC3)c(C)nn2-c2cccc(C(F)(F)F)c2)no1	1031879	HCRQQHRFRAQNDE-UHFFFAOYSA-N	420.391	3.635	0	30	HHAC	
CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	3118491	MHBMFSUKAWSIKM-HNNXBMFYSA-N	424.297	3.962	0	30	HHAC	
O=C(O)c1nccnc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1	4334092	XVYHONLSEOKPEP-UHFFFAOYSA-N	404.304	3.633	0	30	HHAC	
Cc1c(S(=O)(=O)NCc2csc(-c3cccs3)n2)cnn1-c1ccccc1	1034806	QLZANYCAQCLMGV-UHFFFAOYSA-N	416.553	3.844	0	30	HHAC	
O=C(O)[C@H]1[C@@H](C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C(F)(F)F)[C@H]2C=C[C@H]1C2	247450924	ZVKABNMPEGUGSJ-IUMYMTSDSA-N	404.388	3.679	0	30	HHAC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)COCO3)cc1	1033127	GLBWHGYQCMKIDO-UHFFFAOYSA-N	418.515	3.616	0	30	HHAC	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	1028470	WJYVGTXRKDYUSP-UHFFFAOYSA-N	416.326	3.674	0	30	HHAC	
CCCc1cnc(N2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)nc1	35600995	HDIHDJWQPJBYEK-UHFFFAOYSA-N	421.589	3.917	0	30	HHAC	
C[C@@H](CN1CCN(Cc2ccccc2)CC1)N(C(=O)c1ccoc1)c1ccccn1	20432297	VSMFDKKIQXPUEK-FQEVSTJZSA-N	404.514	3.528	0	30	HHAC	
O=C(NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C1CCCCC1	35606162	REPYWOMBHPHXQS-UHFFFAOYSA-N	418.481	3.555	0	30	HHAC	
O=S(=O)(Cc1noc(-c2ccc(OC(F)(F)F)cc2)n1)c1ccc(F)cc1	1047034	JOUHIYIYJDIJED-UHFFFAOYSA-N	402.325	3.748	0	30	HHAC	
O=S(=O)(c1cc(Cl)sc1Cl)N1CCCN(CCc2ccccc2)CC1	4324610	MRIYCLPDDMXABA-UHFFFAOYSA-N	419.399	3.994	0	30	HHAC	
COc1cccc2c1OC[C@@H](CO)[C@@H]2N(C)C(=O)Nc1cccc(C(F)(F)F)c1	33850936	VTQGPTAAXDYXOT-PXAZEXFGSA-N	410.392	3.920	0	30	HHAC	
CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C	253373341	IMYHGORQCPYVBZ-CJFMBICVSA-N	408.542	3.926	0	30	HHAC	in-vitro
COc1cc(C=NNC(=O)c2ccncc2)ccc1OCc1cnc(Cl)s1	15986896	RYXRSILKRUOMNX-UHFFFAOYSA-N	402.863	3.543	0	30	HHAC	
CCOC(=O)Cc1nn(Cc2nc(-c3cccc(F)c3)cs2)c(=O)c2ccccc12	1046846	XSAPTNOQBQEXEZ-UHFFFAOYSA-N	423.469	3.813	0	30	HHAC	
COC(=O)c1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCOCC1	1046220	NKTBJEIGXANEPS-UHFFFAOYSA-N	423.391	3.973	0	30	HHAC	
CCCCNC(=O)Nc1ccccc1SC[C@@H](O)Cn1ccc(C(F)(F)F)n1	3125870	YDJXWNLCETWAGY-ZDUSSCGKSA-N	416.469	3.977	0	30	HHAC	
O=C1CSCC(=O)N1c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1	12369115	NYMNQLNHTWGORM-UHFFFAOYSA-N	409.311	3.516	0	30	HHAC	
O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C@H]2O)CC1	473082445	HPFMDGHQRJOFBK-FGZHOGPDSA-N	415.480	3.597	0	30	HHAC	
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3F)cc2)no1	1044821	PMJXBTJMSRMXMX-UHFFFAOYSA-N	406.464	3.732	0	30	HHAC	
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4OC)CC3)c2cc1OC	4213864	XYAANYFFYIRFND-UHFFFAOYSA-N	409.530	3.867	0	30	HHAC	in-man
Cc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl	1047219	FFJJNNWSAVSZNY-UHFFFAOYSA-N	404.685	3.510	0	30	HHAC	
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1	113305491	OATSQCPKQFFFPW-ZFWWWQNUSA-N	408.296	3.882	0	30	HHAC	
O=C(O)c1c[nH]nc1[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240434	FWMFYNMUMBQTPA-CQSZACIVSA-N	403.438	3.846	0	30	HHAC	
O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(C(=O)OCc2ccccc2)CC1	4307568	ZTYCBTUOISMQBC-UHFFFAOYSA-N	423.513	3.511	0	30	HHAC	
CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)cc2)CC1	4214288	IGMKTIJBFUMVIN-SFHVURJKSA-N	415.534	3.776	0	30	HHAC	investigational
S=c1[nH]nc(SCc2ccc(I)cc2)c2nc[nH]c12	1692099	PQDFWFUGLUVFRB-UHFFFAOYSA-N	400.270	3.912	0	30	HHAC	
CCC[C@@H](C(=O)O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725240710	XUAGCDONODYBTK-QFIPXVFZSA-N	408.498	3.806	0	30	HHAC	
COc1ccc(C=C2C(=O)N(C(C)=O)CC(=O)N2Cc2ccc(C(C)(C)C)cc2)cc1	2265279004	SPHITNPFUIYKQW-UHFFFAOYSA-N	420.509	3.751	0	30	HHAC	
Cc1nc([C@@H]2COc3ccccc3O2)ncc1S(=O)(=O)c1ccc(Cl)cc1	1040109	IAIBHUAXCGUPJA-KRWDZBQOSA-N	402.859	3.784	0	30	HHAC	
O=S(=O)(c1ccc(-c2ccno2)s1)N(Cc1ccccn1)Cc1ccccn1	12368798	HELSFDNIUUTDFR-UHFFFAOYSA-N	412.496	3.584	0	30	HHAC	
O=C1C(=O)N(CN2CCc3c([nH]c4ccccc34)[C@H]2C(F)(F)F)c2ccc(F)cc21	20223925	QZQAOTOUVILRBD-IBGZPJMESA-N	417.362	3.956	0	30	HHAC	
CC[C@@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1	1857792960	LHRXHTKENPCGSZ-LLVKDONJSA-N	405.392	3.883	0	30	HHAC	
Cc1cc(OC[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)nc3)CCO2)ccc1Cl	22631703	UHWALJMRONSDQS-HNNXBMFYSA-N	414.811	3.982	0	30	HHAC