09 *HSP90 virtual libraryHSP90 ligands|NHyde pKi + Oral Non CNS Scoring Profile4Count vs Hyde pKi estimate<Custom>HSP90 ScoreHSP90 ActivityHSP90 ligandsVisualisationHSP90 ligands0HSP90 ligandsGzBϫ/L NHyde pKi + Oral Non CNS Scoring ProfileNHyde pKi + Oral Non CNS Scoring ProfileNHyde pKi + Oral Non CNS Scoring Profile 2C9 pKi*2D6 affinity categoryBBB category0BBB log([brain]:[blood])HIA category"Hyde pKi estimateP-gp categoryPPB90 categoryhERG pIC50logPlogSNHyde pKi + Oral Non CNS Scoring Profile8Oral Non CNS Scoring Profile "Hyde pKi estimate@??@??@ H@logSb__BIOFOCUS__logS_3f92bbaba650ea90765323358dc53767??????@!HIA categoryr__BIOFOCUS__HIA_category_54a507608dba628340d32f1dfa4a150a?333336!-+logPb__BIOFOCUS__logP_7f386de520a9b5ed36f3f316692b6bb11?ٙ?ٙ@ ??@ ?ٙ?ٙ\ @hERG pIC50n__BIOFOCUS__hERG_pIC50_8141cd003b19c56eae1efbf895eb98f7@??@?333333?333333@@"*2D6 affinity category__BIOFOCUS__2D6_affinity_category_3a5194f7bd1fe7cfddb3513664be5064?333334?333334low mediumhighvery high2C9 pKi,__BIOFOCUS__2C9_pKi_RF,@??@?ffffff?ffffff@@@4A@P-gp category8__BIOFOCUS__P$gp_category_RF?333334enoyesPPB90 categoryx__BIOFOCUS__PPB_90Thresh_RF_de67fc13b77ccb91aba1844be90d89ff?əJlowhighBBB category4__BIOFOCUS_BBB_category_RF?(\(~R-+0BBB log([brain]:[blood])2__BIOFOCUS__BBB_cont_2012???zG{?zG{33@? =??pIpO솗XStructure+<Rule> <Rule> <Column></Column> <UserCreated>0</UserCreated> <RemoveSalts>1</RemoveSalts> <UseFileDiagramCoords>True</UseFileDiagramCoords> <CombineConformers>False</CombineConformers> </Rule> </Rule> ?=A:RID<Rule> <Rule> <Column></Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> </Rule> </Rule> ڷ=qHwC<"Hyde pKi estimate<RulesList> <Rule> <Column>Hyde pKi estimate</Column> <UserCreated>1</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> <Units>5</Units> <SDType>0</SDType> <SD>1</SD> <SDColumn></SDColumn> <RemoveColumn>0</RemoveColumn> <KeepOriginals>0</KeepOriginals> <UseValue>1</UseValue> <Precision>-1</Precision> <FloatingPointDisplay>Default</FloatingPointDisplay> </Rule> </RulesList> $AuhMKo6dlogSb__BIOFOCUS__logS_3f92bbaba650ea90765323358dc53767 __BIOFOCUS__logS&Aqueous solubility Continuous model predicting aqueous solubility (log uM) based upon in vitro data b__BIOFOCUS__logS_3f92bbaba650ea90765323358dc53767@!<RulesList> <Rule> <Column>logS</Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> <Units>2</Units> <SDType>0</SDType> <SD>0</SD> <SDColumn></SDColumn> <RemoveColumn>0</RemoveColumn> <KeepOriginals>1</KeepOriginals> <UseValue>1</UseValue> <Precision>-1</Precision> <FloatingPointDisplay>Default</FloatingPointDisplay> </Rule> </RulesList> ¸2@fehK?logPb__BIOFOCUS__logP_7f386de520a9b5ed36f3f316692b6bb1 __BIOFOCUS__logP(logP(octanol/water) tContinuous model predicting logP based upon in vitro data b__BIOFOCUS__logP_7f386de520a9b5ed36f3f316692b6bb11\ @<RulesList> <Rule> <Column>logP</Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> <Units>7</Units> <SDType>0</SDType> <SD>0</SD> <SDColumn></SDColumn> <RemoveColumn>0</RemoveColumn> <KeepOriginals>1</KeepOriginals> <UseValue>1</UseValue> <Precision>-1</Precision> <FloatingPointDisplay>Default</FloatingPointDisplay> </Rule> </RulesList> -M˔d6j2C9 pKi,__BIOFOCUS__2C9_pKi_RF&__BIOFOCUS__2C9_pKi4Cytochrome P450 CYP2C9 pKiContinuous model predicting 2C9 affinity (pKi) based upon in vitro data,__BIOFOCUS__2C9_pKi_RF,@@@4A@<RulesList> <Rule> <Column>2C9 pKi</Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> <Units>1</Units> <SDType>0</SDType> <SD>0</SD> <SDColumn></SDColumn> <RemoveColumn>0</RemoveColumn> <KeepOriginals>1</KeepOriginals> <UseValue>1</UseValue> <Precision>-1</Precision> <FloatingPointDisplay>Default</FloatingPointDisplay> </Rule> </RulesList> SڌFФXlzhERG pIC50n__BIOFOCUS__hERG_pIC50_8141cd003b19c56eae1efbf895eb98f7,__BIOFOCUS__hERG_pIC50hERG pIC50zHuman Ether-a-Go-Go related gene potassium channel inhibitionn__BIOFOCUS__hERG_pIC50_8141cd003b19c56eae1efbf895eb98f7@@"<RulesList> <Rule> <Column>hERG pIC50</Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> <Units>5</Units> <SDType>0</SDType> <SD>0</SD> <SDColumn></SDColumn> <RemoveColumn>0</RemoveColumn> <KeepOriginals>1</KeepOriginals> <UseValue>1</UseValue> <Precision>-1</Precision> <FloatingPointDisplay>Default</FloatingPointDisplay> </Rule> </RulesList> g9nM@B 0BBB log([brain]:[blood])2__BIOFOCUS__BBB_cont_2012(__BIOFOCUS__BBB_cont>Blood-brain barrier penetrationContinuous model predicting log([brain]:[blood]) based on in vivo data.2__BIOFOCUS__BBB_cont_201233@? = <RulesList> <Rule> <Column>BBB log([brain]:[blood])</Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> <Units>7</Units> <SDType>0</SDType> <SD>0</SD> <SDColumn></SDColumn> <RemoveColumn>0</RemoveColumn> <KeepOriginals>1</KeepOriginals> <UseValue>1</UseValue> <Precision>-1</Precision> <FloatingPointDisplay>Default</FloatingPointDisplay> </Rule> </RulesList> C  HggBBB category4__BIOFOCUS_BBB_category_RF0__BIOFOCUS__BBB_category>Blood-brain barrier penetration<Two class category model based upon classified log([brain]:[blood]) in vivo data: class ' + ' indicates a ratio >= -0.5 class ' - ' indicates a ratio < -0.54__BIOFOCUS_BBB_category_RF~R<RulesList> <Rule> <Column>BBB category</Column> <UserCreated>0</UserCreated> <UseDefault>1</UseDefault> <Categories> <Category Index="0" Name="-"/> <Category Index="1" Name="+"/> </Categories> </Rule> </RulesList> 8d+@]/{HIA categoryr__BIOFOCUS__HIA_category_54a507608dba628340d32f1dfa4a150a0__BIOFOCUS__HIA_category8Human intestinal absorption Two class category model based upon human in vivo data: class ' + ' indicates absorption >= 30% class ' - ' indicates absorption < 30% r__BIOFOCUS__HIA_category_54a507608dba628340d32f1dfa4a150a!<RulesList> <Rule> <Column>HIA category</Column> <UserCreated>0</UserCreated> <UseDefault>1</UseDefault> <Categories> <Category Index="0" Name="-"/> <Category Index="1" Name="+"/> </Categories> </Rule> </RulesList> :J[&A61.>(P-gp category8__BIOFOCUS__P$gp_category_RF2__BIOFOCUS__P-gp_category0P-glycoprotein substrateTwo class category model based upon in vitro data: class 'yes' indicates a substrate class 'no' indicates a non-substrate8__BIOFOCUS__P$gp_category_RFe<RulesList> <Rule> <Column>P-gp category</Column> <UserCreated>0</UserCreated> <UseDefault>1</UseDefault> <Categories> <Category Index="0" Name="no"/> <Category Index="1" Name="yes"/> </Categories> </Rule> </RulesList> x%U@ȀV]yy *2D6 affinity category__BIOFOCUS__2D6_affinity_category_3a5194f7bd1fe7cfddb3513664be5064B__BIOFOCUS__2D6_affinity_category@Cytochrome P450 CYP2D6 affinity Four class category model based upon in vitro data: class 'low' indicates a pKi < 5 class 'medium' indicates a pKi in the range 5 - 6 class 'high' indicates a pKi in the range 6 - 7 class 'very high' indicates a pKi > 7 __BIOFOCUS__2D6_affinity_category_3a5194f7bd1fe7cfddb3513664be5064<RulesList> <Rule> <Column>2D6 affinity category</Column> <UserCreated>0</UserCreated> <UseDefault>1</UseDefault> <Categories> <Category Index="0" Name="low"/> <Category Index="1" Name="medium"/> <Category Index="2" Name="high"/> <Category Index="3" Name="very high"/> </Categories> </Rule> </RulesList> 5z]YH\Tp.PPB90 categoryx__BIOFOCUS__PPB_90Thresh_RF_de67fc13b77ccb91aba1844be90d89ff6__BIOFOCUS__PPB_90Thresh_RFNPlasma protein binding (90% threshold) tTwo class category model based upon in vitro data: class 'low' indicates < 90% of compound bound to plasma protein class 'high' indicates >= 90% of compound bound to plasma protein x__BIOFOCUS__PPB_90Thresh_RF_de67fc13b77ccb91aba1844be90d89ffJ<RulesList> <Rule> <Column>PPB90 category</Column> <UserCreated>0</UserCreated> <UseDefault>1</UseDefault> <Categories> <Category Index="0" Name="low"/> <Category Index="1" Name="high"/> </Categories> </Rule> </RulesList> |CtAUAVȾ?=A:R Compound1g9nM@B ?4-K??4-K?h+@AG`?c9\Ff?Vi ?EX bq9 X?|pszgp`?) m`㢮?b$AuhMKo6d@z9@@.̀`<`٠?`?/ЭEÛ`Û?! @?G ˉc@?֨6?h@h?8d+@]/{?ݝ+?@-?e8:J[&A61.>(z?zzPzzz?zz?z?z?zzzzzzzzz?zno?G yes?\)8C  Hggzzzzzz33 33 z ?z?zz?z?zz?z?zzz`?z-?Q+?θQ8GzBϫ/L ?җ ?ļ ? 2C9 pKi? *2D6 affinity category?BBB category?' 0BBB log([brain]:[blood])?wHIA category?k`"Hyde pKi estimate?%P-gp category?PPB90 category?phERG pIC50?RlogP?@logS?@SڌFФXlz?T?F?T?Hr@?\?:?`?ħ??:/?W?j?q ??q ?j?q@?”F?2?$?g@?U@? @m#?`x%U@ȀV]yy ?g?A?g?A?A?g?g?A?@?A?@?g?A?Alow?high?;` medium?very high?8¸2@fehK??m?d?m?Y?ـ?N?:@ ?ـ?o03?(ב?c!?z@?Ĵ3?E?Ĵ3?z@??̉?xy??幝?+S@ ?ح-M˔d6j?jK?j|PA|P;,p|;P|p.p0:`[;p@ g?=pIpO솗XlCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)N3CCC[C@@H](CO)C3OSA$34f0b716-090c-4b67-9a0e-602d2538b62d59C1 4.2689867 0.405000001 15.7925997 -4.19159985 8.546400070N2 5.13501215 0.904999971 15.9126997 -4.15740013 7.204299930C3 4.2689867 -0.595000029 14.6162004 -3.58850002 9.196100230O4 3.40296125 0.904999971 16.6529007 -4.72469997 9.220399860C5 3.40296125 -1.09500003 13.6983995 -4.38430023 9.858200070C6 5.13501215 -1.09500003 14.4238997 -2.20619988 9.135199550C7 3.40296125 -2.09500003 12.5916004 -3.8020000510.47540O8 2.53693581 -0.59500002913.8982 -5.73939991 9.916399960C9 5.13501215 -2.09500003 13.3099003 -1.60210001 9.716400150 C10 4.2689867 -2.5950000312.4052 -2.43000007 10.41810040 C11 6.0010376 -2.5950000313.1489 -0.0812000036 9.729000090 O12 4.2689867 -3.59500003 11.2903004 -1.91030002 11.01529980 C13 6.86706257 -2.09500003 14.2375002 0.539799988 10.60659980 C14 6.0010376 -3.59500003 13.2751999 0.456800014 8.302200320C15 6.0010376 0.405000001 15.0834999 -3.24830008 6.401500230C16 5.13501215 1.90499997 16.8796005 -5.0243001 6.51700020C17 6.86706257 0.904999971 15.9989004 -2.40470004 5.508900170C18 6.0010376 2.40499997 17.7709999 -4.15670013 5.623000140C19 6.86706257 1.90499997 16.8955002 -3.33109999 4.684199810N20 7.73308802 2.40499997 17.7518997 -2.52620006 3.802799940C21 8.59911346 1.90499997 17.0531998 -2.1874001 2.556400060C22 7.73308802 3.40499997 19.0205994 -3.21370006 3.530400040C23 9.46513939 2.40499997 17.9165001 -1.23169994 1.729699970C24 8.59911346 3.90499997 19.9424992 -2.28859997 2.732700110C25 10.3311644 1.90499997 17.1977005 -0.896300018 0.4212000070C26 9.46513939 3.40499997 19.2574997-1.9023 1.419000030O27 11.1971893 2.40499997 16.9216995 0.504999995 0.3750999870 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560! 7.40399837 -1.784999970" 6.55706263 -1.558064340# 5.38103771 -3.595000030$ 6.0010376 -4.215000150% 6.62103748 -3.595000030& 5.6025095 -0.06994759290' 6.39956617 -0.06994749610( 4.9229598 2.487609390) 4.52443123 1.797338130* 7.07911491 0.3223905860+ 7.47764349 1.012661930, 6.39956617 2.879947420- 5.6025095 2.879947660. 7.40399837 1.594999910/ 8.20058537 1.430052400 8.99764156 1.430052401 7.52103567 3.9876093902 7.1225071 3.2973380103 10.0020752 2.7149999104 8.99764156 4.3799476605 8.20058537 4.3799476606 9.93263626 1.430052407 10.7296925 1.430052408 10.0757198 3.2973382509 9.67719173 3.987609390: 11.7341251 2.09500003061             ! " # $ %&'()*+,-./0123456789: {OSA$34f0b716-090c-4b67-9a0e-602d2538b62d59C1 4.2689867 0.405000001 15.7925997 -4.19159985 8.546400070N2 5.13501215 0.904999971 15.9126997 -4.15740013 7.204299930C3 4.2689867 -0.595000029 14.6162004 -3.58850002 9.196100230O4 3.40296125 0.904999971 16.6529007 -4.72469997 9.220399860C5 3.40296125 -1.09500003 13.6983995 -4.38430023 9.858200070C6 5.13501215 -1.09500003 14.4238997 -2.20619988 9.135199550C7 3.40296125 -2.09500003 12.5916004 -3.8020000510.47540O8 2.53693581 -0.59500002913.8982 -5.73939991 9.916399960C9 5.13501215 -2.09500003 13.3099003 -1.60210001 9.716400150 C10 4.2689867 -2.5950000312.4052 -2.43000007 10.41810040 C11 6.0010376 -2.5950000313.1489 -0.0812000036 9.729000090 O12 4.2689867 -3.59500003 11.2903004 -1.91030002 11.01529980 C13 6.86706257 -2.09500003 14.2375002 0.539799988 10.60659980 C14 6.0010376 -3.59500003 13.2751999 0.456800014 8.302200320C15 6.0010376 0.405000001 15.0834999 -3.24830008 6.401500230C16 5.13501215 1.90499997 16.8796005 -5.0243001 6.51700020C17 6.86706257 0.904999971 15.9989004 -2.40470004 5.508900170C18 6.0010376 2.40499997 17.7709999 -4.15670013 5.623000140C19 6.86706257 1.90499997 16.8955002 -3.33109999 4.684199810N20 7.73308802 2.40499997 17.7518997 -2.52620006 3.802799940C21 8.59911346 1.90499997 17.0531998 -2.1874001 2.556400060C22 7.73308802 3.40499997 19.0205994 -3.21370006 3.530400040C23 9.46513939 2.40499997 17.9165001 -1.23169994 1.729699970C24 8.59911346 3.90499997 19.9424992 -2.28859997 2.732700110C25 10.3311644 1.90499997 17.1977005 -0.896300018 0.4212000070C26 9.46513939 3.40499997 19.2574997-1.9023 1.419000030O27 11.1971893 2.40499997 16.9216995 0.504999995 0.3750999870 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560! 7.40399837 -1.784999970" 6.55706263 -1.558064340# 5.38103771 -3.595000030$ 6.0010376 -4.215000150% 6.62103748 -3.595000030& 5.6025095 -0.06994759290' 6.39956617 -0.06994749610( 4.9229598 2.487609390) 4.52443123 1.797338130* 7.07911491 0.3223905860+ 7.47764349 1.012661930, 6.39956617 2.879947420- 5.6025095 2.879947660. 7.40399837 1.594999910/ 8.20058537 1.430052400 8.99764156 1.430052401 7.52103567 3.9876093902 7.1225071 3.2973380103 10.0020752 2.7149999104 8.99764156 4.3799476605 8.20058537 4.3799476606 9.93263626 1.430052407 10.7296925 1.430052408 10.0757198 3.2973382509 9.67719173 3.987609390: 11.7341251 2.09500003061           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/102132435465768798:9;:<00Hc0aa3b2f-c57d-48e7-8a7e-f95a8f2f0c8bHc0aa3b2f-c57d-48e7-8a7e-f95a8f2f0c8bڷ=qHwC<@ H@?5z]YH\Tp.???? =?R?z??R???z?R?R?R?R?R?z?R?R?R?z?R?z?R?RR?zhigh?ٙlow?33@8i LFB0+K?=A:R Compound2g9nM@B l?,l "@?Q@y+ ?3@Y?h)6@q )6@G:~`C?b$AuhMKo6d( Ӝ( ?p ?ďv?n?8r@ ?v?@}XX}? ǥ#@B?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?????6??6?z?6??z?6?T??T?6? =?6?T?R?T??Tno?(yes? 8C  Hgg (` -? =+?Q8GzBϫ/L ??: ?` 2C9 pKi?p*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?+HIA category?k`"Hyde pKi estimate?P-gp category?ꟾPPB90 category?EhERG pIC50?logP?@logS? SڌFФXlz?x@?g?x@?ig ?K?ΰ`?@'?º?w ?D6?Ǧ ?d ?q?-?q?d ?d`? д @@?jx%U@ȀV]yy n| n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??? ?? ??z̠?/A@??sz?B@ۿF?n}?A?s3?,?s3?A?3? ? ٸ@?)?ح-M˔d6j;@;? ?o ?o ?o A?o ?d8ux?0?mH?>?H?s,?H?>y7;?@y?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)NC(C)=O OSA$92cf9a48-ccdc-42c5-9f3c-0d50474d409447C1 4.2689867 0.405000001 15.6773996 -4.13759995 8.550999640N2 5.13501215 0.904999971 15.7707005 -4.11180019 7.206600190C3 4.2689867 -0.595000029 14.5148001 -3.52950001 9.220399860O4 3.40296125 0.904999971 16.5506992 -4.66720009 9.210900310C5 3.40296125 -1.09500003 13.5908003 -4.32369995 9.875900270C6 5.13501215 -1.09500003 14.3416996 -2.14380002 9.184900280C7 3.40296125 -2.0950000312.4972 -3.73659992 10.51169970O8 2.53693581 -0.59500002913.7718 -5.68230009 9.908900260C9 5.13501215 -2.0950000313.2409 -1.53429997 9.785400390 C10 4.2689867 -2.59500003 12.3297997 -2.3615000210.47960 C11 6.0010376 -2.59500003 13.1014996 -0.0115999999 9.825599670 O12 4.2689867 -3.59500003 11.2270002 -1.83659995 11.09459970 C13 6.86706257 -2.09500003 14.2143002 0.579699993 10.69340040 C14 6.0010376 -3.5950000313.21 0.548099995 8.405799870C15 6.0010376 0.405000001 15.6048002 -2.8520999 6.468800070C16 5.13501215 1.90499997 16.0461006 -5.34189987 6.451600070C17 6.86706257 0.90499997116.823-2.6473 5.562900070C18 6.0010376 2.40499997 17.2586002 -5.10330009 5.546100140C19 6.86706257 1.90499997 17.0041008 -3.87829995 4.671999930N20 7.73308802 2.40499997 18.1485996 -3.67199993 3.781100030C21 7.73308802 3.40499997 18.2502995 -4.38079977 2.639400010O22 6.86706257 3.90499997 17.3917999 -5.18599987 2.346999880C23 8.59911346 3.90499997 19.4309006 -4.17309999 1.726099970 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970 6.55706263 -1.558064340 5.38103771 -3.595000030 6.0010376 -4.215000150! 6.62103748 -3.595000030" 5.6025095 -0.06994759290# 6.39956617 -0.06994749610$ 4.9229598 2.487609390% 4.52443123 1.797338130& 7.07911491 0.3223905860' 7.47764349 1.012661930( 6.39956617 2.879947420) 5.6025095 2.879947660* 7.40399837 1.594999910+ 8.2700243 2.095000030, 8.90911388 3.368064170- 9.13604927 4.215000150. 8.28911304 4.44193554048                 !"#$%&'()*+,-.  ZOSA$92cf9a48-ccdc-42c5-9f3c-0d50474d409447C1 4.2689867 0.405000001 15.6773996 -4.13759995 8.550999640N2 5.13501215 0.904999971 15.7707005 -4.11180019 7.206600190C3 4.2689867 -0.595000029 14.5148001 -3.52950001 9.220399860O4 3.40296125 0.904999971 16.5506992 -4.66720009 9.210900310C5 3.40296125 -1.09500003 13.5908003 -4.32369995 9.875900270C6 5.13501215 -1.09500003 14.3416996 -2.14380002 9.184900280C7 3.40296125 -2.0950000312.4972 -3.73659992 10.51169970O8 2.53693581 -0.59500002913.7718 -5.68230009 9.908900260C9 5.13501215 -2.0950000313.2409 -1.53429997 9.785400390 C10 4.2689867 -2.59500003 12.3297997 -2.3615000210.47960 C11 6.0010376 -2.59500003 13.1014996 -0.0115999999 9.825599670 O12 4.2689867 -3.59500003 11.2270002 -1.83659995 11.09459970 C13 6.86706257 -2.09500003 14.2143002 0.579699993 10.69340040 C14 6.0010376 -3.5950000313.21 0.548099995 8.405799870C15 6.0010376 0.405000001 15.6048002 -2.8520999 6.468800070C16 5.13501215 1.90499997 16.0461006 -5.34189987 6.451600070C17 6.86706257 0.90499997116.823-2.6473 5.562900070C18 6.0010376 2.40499997 17.2586002 -5.10330009 5.546100140C19 6.86706257 1.90499997 17.0041008 -3.87829995 4.671999930N20 7.73308802 2.40499997 18.1485996 -3.67199993 3.781100030C21 7.73308802 3.40499997 18.2502995 -4.38079977 2.639400010O22 6.86706257 3.90499997 17.3917999 -5.18599987 2.346999880C23 8.59911346 3.90499997 19.4309006 -4.17309999 1.726099970 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970 6.55706263 -1.558064340 5.38103771 -3.595000030 6.0010376 -4.215000150! 6.62103748 -3.595000030" 5.6025095 -0.06994759290# 6.39956617 -0.06994749610$ 4.9229598 2.487609390% 4.52443123 1.797338130& 7.07911491 0.3223905860' 7.47764349 1.012661930( 6.39956617 2.879947420) 5.6025095 2.879947660* 7.40399837 1.594999910+ 8.2700243 2.095000030, 8.90911388 3.368064170- 9.13604927 4.215000150. 8.28911304 4.44193554048                ! !""##$$%%&&''(())**++,,--../00Hb1115e9c-6d23-433b-a282-79bee8063cb6Hb1115e9c-6d23-433b-a282-79bee8063cb6ڷ=qHwC<@O?5z]YH\Tp.?z?@?z?z?z?z?z?z?zz?zz?z?z??z?z?z?z?zzhigh?G low?\)8T1L asq?=A:R Compound3g9nM@B A?AW`m@,:E@0] @3U ~ `?a46 %J ?J %??xW?`c??xWR$AuhMKo6dN %N 輏@@tf @?`@ny? ї K@}@g` @g`}@?r?'@g``?R`g`?'@@}%?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?P??P?z?z?z?z?R?z?P?R?z?R?P?z?P?z?P?z?P?P?z??P?Pno?yes?8C  Hgg?zR?zRR?z33@?z33@RRz@-? =+? 8GzBϫ/L ?2@?ܠ?ޠ 2C9 pKi?p`*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?PPB90 category?hERG pIC50?logP?Q`logS?pSڌFФXlz?T?b?T?m+?$?S?h@?İ!?yP܀?ϔS̀?x?# ??*@??# ?@??N ?[=>?N ?@?;`x%U@ȀV]yy ?g?A?g?A?g?A?g?g?g?A?A?g?g?A?g?g?@?g?g?g?g?glow?high?;` medium?very high?8¸2@fehK??1@? ?1@?j?ˣ ?&C`?M ض?ˣ ?Ĵ!|@?c׏?"?Z?`?U ?`?Zs`?]?`?@OG?`?]?`?ح-M˔d6jO@::P :P@`@@@^ @`?=pIpO솗X`CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)N3CCC(O)CC3DOSA$96e159c8-f076-4564-afa2-ce87222f8e2556C1 4.2689867 0.094999998815.8799 -4.31769991 8.555899620N2 5.13501215 0.595000029 15.9327002 -4.50110006 7.221600060C3 4.2689867 -0.904999971 14.6900997 -3.70210004 9.168100360O4 3.40296125 0.595000029 16.8124008 -4.66529989 9.254699710C5 3.40296125 -1.40499997 13.7686996 -4.48210001 9.844200130C6 5.13501215 -1.40499997 14.4884996 -2.32419991 9.057399750C7 3.40296125 -2.40499997 12.6491003 -3.88759995 10.42549990O8 2.53693581 -0.90499997113.9775 -5.83279991 9.951299670C9 5.13501215 -2.40499997 13.3620996 -1.70940006 9.602100370 C10 4.2689867 -2.90499997 12.4534998 -2.51999998 10.31890010 C11 6.0010376 -2.90499997 13.1897001 -0.190099999 9.560500140 O12 4.2689867 -3.90499997 11.3263998 -1.98889995 10.88239960 C13 6.86706257 -2.40499997 14.2672005 0.469300002 10.42380050 C14 6.0010376 -3.90499997 13.3227997 0.298799992 8.116900440C15 6.0010376 0.0949999988 15.1745996 -3.62779999 6.315499780C16 5.13501215 1.59500003 16.7544003 -5.57420015 6.645400050C17 6.86706257 0.595000029 16.1343002 -3.04769993 5.271999840C18 6.0010376 2.09500003 17.6930008 -4.96780014 5.597499850C19 6.86706257 1.59500003 16.8721008 -4.19129992 4.571800230N20 7.73308802 2.09500003 17.7691994 -3.64019993.54740C21 8.59911346 1.59500003 18.7919998 -2.77749991 4.152599810C22 7.73308802 3.09500003 18.3815002 -4.71210003 2.752099990C23 9.46513939 2.0950000319.6145 -2.10820007 3.049200060C24 8.59911346 3.59500003 19.1917992 -4.10050011 1.607100010C25 9.46513939 3.09500003 20.2752991 -3.18670011 2.186300040O26 10.3311644 3.59500003 20.9986992 -2.56839991 1.120200040 5.67194796 -1.094999910 2.86602545 -2.7149999102 -1.215000030 6.5379734 -3.214999910 3.7320509 -4.215000150 7.17706251 -2.941935540 7.40399837 -2.094999790! 6.55706263 -1.868064280" 5.38103771 -3.904999970# 6.0010376 -4.52500010$ 6.62103748 -3.904999970% 5.6025095 -0.3799476030& 6.39956617 -0.3799474840' 4.9229598 2.177609440( 4.52443123 1.487338190) 7.07911491 0.0123906340* 7.47764349 0.7026619320+ 6.39956617 2.569947480, 5.6025095 2.569947720- 7.40399837 1.284999970. 8.20058537 1.120052460/ 8.99764156 1.1200524600 7.52103567 3.6776094401 7.1225071 2.9873380702 9.67719173 1.5123906103 10.0757198 2.2026617504 8.99764156 4.0699477205 8.20058537 4.0699477206 10.0020752 2.7850000907 10.3311644 4.21500015058              ! " # $%&'()*+,-./01234567 OSA$96e159c8-f076-4564-afa2-ce87222f8e2556C1 4.2689867 0.094999998815.8799 -4.31769991 8.555899620N2 5.13501215 0.595000029 15.9327002 -4.50110006 7.221600060C3 4.2689867 -0.904999971 14.6900997 -3.70210004 9.168100360O4 3.40296125 0.595000029 16.8124008 -4.66529989 9.254699710C5 3.40296125 -1.40499997 13.7686996 -4.48210001 9.844200130C6 5.13501215 -1.40499997 14.4884996 -2.32419991 9.057399750C7 3.40296125 -2.40499997 12.6491003 -3.88759995 10.42549990O8 2.53693581 -0.90499997113.9775 -5.83279991 9.951299670C9 5.13501215 -2.40499997 13.3620996 -1.70940006 9.602100370 C10 4.2689867 -2.90499997 12.4534998 -2.51999998 10.31890010 C11 6.0010376 -2.90499997 13.1897001 -0.190099999 9.560500140 O12 4.2689867 -3.90499997 11.3263998 -1.98889995 10.88239960 C13 6.86706257 -2.40499997 14.2672005 0.469300002 10.42380050 C14 6.0010376 -3.90499997 13.3227997 0.298799992 8.116900440C15 6.0010376 0.0949999988 15.1745996 -3.62779999 6.315499780C16 5.13501215 1.59500003 16.7544003 -5.57420015 6.645400050C17 6.86706257 0.595000029 16.1343002 -3.04769993 5.271999840C18 6.0010376 2.09500003 17.6930008 -4.96780014 5.597499850C19 6.86706257 1.59500003 16.8721008 -4.19129992 4.571800230N20 7.73308802 2.09500003 17.7691994 -3.64019993.54740C21 8.59911346 1.59500003 18.7919998 -2.77749991 4.152599810C22 7.73308802 3.09500003 18.3815002 -4.71210003 2.752099990C23 9.46513939 2.0950000319.6145 -2.10820007 3.049200060C24 8.59911346 3.59500003 19.1917992 -4.10050011 1.607100010C25 9.46513939 3.09500003 20.2752991 -3.18670011 2.186300040O26 10.3311644 3.59500003 20.9986992 -2.56839991 1.120200040 5.67194796 -1.094999910 2.86602545 -2.7149999102 -1.215000030 6.5379734 -3.214999910 3.7320509 -4.215000150 7.17706251 -2.941935540 7.40399837 -2.094999790! 6.55706263 -1.868064280" 5.38103771 -3.904999970# 6.0010376 -4.52500010$ 6.62103748 -3.904999970% 5.6025095 -0.3799476030& 6.39956617 -0.3799474840' 4.9229598 2.177609440( 4.52443123 1.487338190) 7.07911491 0.0123906340* 7.47764349 0.7026619320+ 6.39956617 2.569947480, 5.6025095 2.569947720- 7.40399837 1.284999970. 8.20058537 1.120052460/ 8.99764156 1.1200524600 7.52103567 3.6776094401 7.1225071 2.9873380702 9.67719173 1.5123906103 10.0757198 2.2026617504 8.99764156 4.0699477205 8.20058537 4.0699477206 10.0020752 2.7850000907 10.3311644 4.21500015058            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/1021324354657687900H59eb410c-b54d-4cd4-a19f-944c15e56368H59eb410c-b54d-4cd4-a19f-944c15e56368ڷ=qHwC<@ ?5z]YH\Tp.????R?R?z?z?z?z?z?z??z? =?z?z?z?z?z? =?z?zz?z?zhigh?`low?`83*H, E ?=A:R Compound4g9nM@B +b?+b?QR`(?5`?esp@ ?J% ɠs|ɠ% W@r @,, @!M?b$AuhMKo6d搤@,@?`,V[?mS @??X,HtssssHt?q ?``ssHt?ZHtss@ Im?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(z?zzzz?zz?z?z?z?zz?zzno?`yes?p8C  HggQQzz33@ə?z?z?z?zQ?z?z33@?z?z-?=p+? =8GzBϫ/L ?<`?N`?4 2C9 pKi?*2D6 affinity category?BBB category?]`0BBB log([brain]:[blood])?@HIA category?k`"Hyde pKi estimate?j!`P-gp category?hPPB90 category? hERG pIC50?logP?@logS? SڌFФXlz??; ??^ ?8@?σ?ǀ??À?Π1?ǭ??`? ?w? ?`?q ? ?+e?b? ? ?b@?ὦ@x%U@ȀV]yy ?g?A?A?A?A?@?Alow?high?;` medium?very high?8¸2@fehK??ǀ? ?ǀ?(?ˈ5?9@?Ѱ$ `?ˈ5?բh?ز?@ ?R?"Q??"Q?R?`?j@??"Q?R|P@?R?"Q@yU?ح-M˔d6j? ? ? ?2€?z?BhR8h?d9?N? ?N?i`?<@? ?N#?N@| ?=pIpO솗XbCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)N(C)C3CCOCC3OSA$7804e606-607c-4325-a2ff-14f152af099b59C1 4.2689867 -0.344999999 15.8295002 -4.27080011 8.527500150N2 5.13501215 0.155000001 15.9510002 -4.26000023 7.185200210C3 4.2689867 -1.34500003 14.6520004 -3.65739989 9.165399550O4 3.40296125 0.155000001 16.6895008 -4.79150009 9.21160030C5 3.40296125 -1.84500003 13.7384996 -4.44119978 9.847599980C6 5.13501215 -1.84500003 14.4541998 -2.27769995 9.072699550C7 3.40296125 -2.84500003 12.6307001 -3.84879994 10.45300010O8 2.53693581 -1.34500003 13.9436998 -5.79370022 9.936599730C9 5.13501215 -2.84500003 13.3389997-1.6645 9.641900060 C10 4.2689867 -3.34500003 12.4386997 -2.47939992 10.36429980 C11 6.0010376 -3.34500003 13.1718998 -0.144299999 9.61960030 O12 4.2689867 -4.34499979 11.3228998 -1.95029998 10.95149990 C13 6.86706257 -2.84500003 14.2518997 0.500500023 10.49069980 C14 6.0010376 -4.34499979 13.3064003 0.362399995 8.18210030C15 6.0010376 -0.344999999 14.9414997 -3.59840012 6.347499850C16 5.13501215 1.15499997 17.0988998 -4.90409994 6.532400130C17 6.86706257 0.155000001 15.6450996 -2.59949994 5.423500060C18 6.0010376 1.65499997 17.7735004 -3.88759995 5.605800150C19 6.86706257 1.15499997 16.7395992 -3.32299995 4.635499950N20 7.73308802 1.65499997 17.3945007 -2.3750999 3.724200010C21 7.73308802 2.65499997 18.5935001 -2.96989989 3.118700030C22 8.59911346 1.15499997 16.4603996 -1.90670002 2.691699980C23 8.59911346 3.1549999719.3216 -1.91429996 2.28080010C24 6.86706257 3.1549999718.1854 -4.13409996 2.210900070C25 8.59911346 4.15500021 20.5247993 -2.5625999 1.590999960C26 6.86706257 4.1550002119.4326 -4.69680023 1.523900030O27 7.73308802 4.65500021 20.0788994 -3.6566999 0.7871000170 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 2.3450000300 8.28911304 0.61806422501 9.13604927 0.84499996902 8.90911388 1.6919357803 8.81116581 2.5723905604 9.20969391 3.2626619305 6.25648165 3.2626619306 6.65501022 2.5723905607 9.20969391 4.0473384908 8.81116581 4.7376098609 6.65501022 4.737609860: 6.25648165 4.04733849061             ! " # $ %&'()*+,-./0123456789: {OSA$7804e606-607c-4325-a2ff-14f152af099b59C1 4.2689867 -0.344999999 15.8295002 -4.27080011 8.527500150N2 5.13501215 0.155000001 15.9510002 -4.26000023 7.185200210C3 4.2689867 -1.34500003 14.6520004 -3.65739989 9.165399550O4 3.40296125 0.155000001 16.6895008 -4.79150009 9.21160030C5 3.40296125 -1.84500003 13.7384996 -4.44119978 9.847599980C6 5.13501215 -1.84500003 14.4541998 -2.27769995 9.072699550C7 3.40296125 -2.84500003 12.6307001 -3.84879994 10.45300010O8 2.53693581 -1.34500003 13.9436998 -5.79370022 9.936599730C9 5.13501215 -2.84500003 13.3389997-1.6645 9.641900060 C10 4.2689867 -3.34500003 12.4386997 -2.47939992 10.36429980 C11 6.0010376 -3.34500003 13.1718998 -0.144299999 9.61960030 O12 4.2689867 -4.34499979 11.3228998 -1.95029998 10.95149990 C13 6.86706257 -2.84500003 14.2518997 0.500500023 10.49069980 C14 6.0010376 -4.34499979 13.3064003 0.362399995 8.18210030C15 6.0010376 -0.344999999 14.9414997 -3.59840012 6.347499850C16 5.13501215 1.15499997 17.0988998 -4.90409994 6.532400130C17 6.86706257 0.155000001 15.6450996 -2.59949994 5.423500060C18 6.0010376 1.65499997 17.7735004 -3.88759995 5.605800150C19 6.86706257 1.15499997 16.7395992 -3.32299995 4.635499950N20 7.73308802 1.65499997 17.3945007 -2.3750999 3.724200010C21 7.73308802 2.65499997 18.5935001 -2.96989989 3.118700030C22 8.59911346 1.15499997 16.4603996 -1.90670002 2.691699980C23 8.59911346 3.1549999719.3216 -1.91429996 2.28080010C24 6.86706257 3.1549999718.1854 -4.13409996 2.210900070C25 8.59911346 4.15500021 20.5247993 -2.5625999 1.590999960C26 6.86706257 4.1550002119.4326 -4.69680023 1.523900030O27 7.73308802 4.65500021 20.0788994 -3.6566999 0.7871000170 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 2.3450000300 8.28911304 0.61806422501 9.13604927 0.84499996902 8.90911388 1.6919357803 8.81116581 2.5723905604 9.20969391 3.2626619305 6.25648165 3.2626619306 6.65501022 2.5723905607 9.20969391 4.0473384908 8.81116581 4.7376098609 6.65501022 4.737609860: 6.25648165 4.04733849061           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/102132435465768798:9;:<00Ha515d1bf-97a5-4ded-9a78-2e2278a7fd52Ha515d1bf-97a5-4ded-9a78-2e2278a7fd52ڷ=qHwC<@9`?5z]YH\Tp.?? =??z? =??z?z?zz?Qz?z?P????P??z???P?P?high?€low?8*`ѝJu;5?=A:R Compound5g9nM@B a ?v a q:Fr` ?' X@?HP@P;Z?Ș [`&'n'&z8S# S#?b$AuhMKo6d6`6`e($ @u`?@($ ?vR@l @?*?ƀ^v`v`^o?j-@p@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?T?z?R?z?z?R???z?z?z?z?z?T?z??zno?ٙyes?33@8C  HggRRٙٙz=pٙ?Q?zR?z?Qz?Qۅ?Q-?+?У8GzBϫ/L ??$`?#k` 2C9 pKi?+*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?Ms`HIA category?k`"Hyde pKi estimate?a P-gp category?=pPPB90 category?hhERG pIC50?v@logP?U`logS?\SڌFФXlz??v??c@?m?Π?G> ?¡@?%?@>??C`?o?̖|?o?C`?`?ڻ ?ڻ@E ?q x%U@ȀV]yy ?A?A?A?A?@?A?Alow?high?;` medium?very high?8¸2@fehK??c??c?!?˅?R?p @?˅?0 9?`m1p?i@? ?T ? ?i@?`?|(?|@>?ح-M˔d6j?B?Ȩ?B?xx?????@?}????????@J ?=pIpO솗XVCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)C3COC3 3OSA$e29a7033-0564-4e92-9277-197cf6872f4248C1 4.2689867 0.67203706515.8041 -4.33729982 8.555399890N2 5.13501215 1.17203712 15.8704996 -4.45060015 7.214000230C3 4.2689867 -0.327962905 14.6316996 -3.70499992 9.184000020O4 3.40296125 1.17203712 16.7098999 -4.76149988 9.246999740C5 3.40296125 -0.827962935 13.7030001 -4.47329998 9.863200190C6 5.13501215 -0.827962935 14.4540997 -2.32290006 9.085399630C7 3.40296125 -1.82796288 12.6000004 -3.86310005 10.45989990O8 2.53693581 -0.327962905 13.8882999 -5.82819986 9.958100320C9 5.13501215 -1.82796288 13.3443003 -1.69190001 9.645700450 C10 4.2689867 -2.32796288 12.4280005-2.4914 10.36530020 C11 6.0010376 -2.32796288 13.1990004 -0.169599995 9.617099760 O12 4.2689867 -3.32796288 11.3163004 -1.94439995 10.94390010 C13 6.86706257 -1.82796288 14.2952995 0.463699996 10.47630020 C14 6.0010376 -3.32796288 13.3290005 0.328099996 8.176199910C15 6.0010376 0.67203706514.8413 -3.84299994 6.359600070C16 5.13501215 2.17203712 16.9769001 -5.17889977 6.578199860C17 6.86706257 1.17203712 15.5268002 -2.94910002 5.321499820C18 6.0010376 2.67203712 17.6338005 -4.26690006 5.537099840C19 6.86706257 2.17203712 16.5727005 -3.76729989 4.56059980C20 7.73308802 2.67203712 17.2353992 -2.88669991 3.49939990C21 8.69901371 2.4132180216.2416 -2.252899892.50790C22 7.99190712 3.63796282 17.7712994 -3.67090011 2.286600110O23 8.95783329 3.37914395 17.2003002 -2.61150002 1.492599960 5.67194796 -0.5179629330 2.86602545 -2.1379628202 -0.6379629370 6.5379734 -2.637962820 3.7320509 -3.637962820 7.17706251 -2.364898440 7.40399837 -1.517962810 6.55706263 -1.291027190 5.38103771 -3.327962880 6.0010376 -3.947962760! 6.62103748 -3.327962880" 5.6025095 0.1970894780# 6.39956617 0.1970895830$ 4.9229598 2.754646540% 4.52443123 2.064375160& 7.07911539 0.589427710' 7.47764349 1.279699090( 6.39956617 3.146984580) 5.6025095 3.146984820* 7.40399837 1.862037060+ 7.24120903 3.049469230, 8.53854561 1.814344050- 9.2978878 2.252749920. 8.15237522 4.236836910/ 7.39303303 3.79843068050                 !"#$%&'()*+,-./  OSA$e29a7033-0564-4e92-9277-197cf6872f4248C1 4.2689867 0.67203706515.8041 -4.33729982 8.555399890N2 5.13501215 1.17203712 15.8704996 -4.45060015 7.214000230C3 4.2689867 -0.327962905 14.6316996 -3.70499992 9.184000020O4 3.40296125 1.17203712 16.7098999 -4.76149988 9.246999740C5 3.40296125 -0.827962935 13.7030001 -4.47329998 9.863200190C6 5.13501215 -0.827962935 14.4540997 -2.32290006 9.085399630C7 3.40296125 -1.82796288 12.6000004 -3.86310005 10.45989990O8 2.53693581 -0.327962905 13.8882999 -5.82819986 9.958100320C9 5.13501215 -1.82796288 13.3443003 -1.69190001 9.645700450 C10 4.2689867 -2.32796288 12.4280005-2.4914 10.36530020 C11 6.0010376 -2.32796288 13.1990004 -0.169599995 9.617099760 O12 4.2689867 -3.32796288 11.3163004 -1.94439995 10.94390010 C13 6.86706257 -1.82796288 14.2952995 0.463699996 10.47630020 C14 6.0010376 -3.32796288 13.3290005 0.328099996 8.176199910C15 6.0010376 0.67203706514.8413 -3.84299994 6.359600070C16 5.13501215 2.17203712 16.9769001 -5.17889977 6.578199860C17 6.86706257 1.17203712 15.5268002 -2.94910002 5.321499820C18 6.0010376 2.67203712 17.6338005 -4.26690006 5.537099840C19 6.86706257 2.17203712 16.5727005 -3.76729989 4.56059980C20 7.73308802 2.67203712 17.2353992 -2.88669991 3.49939990C21 8.69901371 2.4132180216.2416 -2.252899892.50790C22 7.99190712 3.63796282 17.7712994 -3.67090011 2.286600110O23 8.95783329 3.37914395 17.2003002 -2.61150002 1.492599960 5.67194796 -0.5179629330 2.86602545 -2.1379628202 -0.6379629370 6.5379734 -2.637962820 3.7320509 -3.637962820 7.17706251 -2.364898440 7.40399837 -1.517962810 6.55706263 -1.291027190 5.38103771 -3.327962880 6.0010376 -3.947962760! 6.62103748 -3.327962880" 5.6025095 0.1970894780# 6.39956617 0.1970895830$ 4.9229598 2.754646540% 4.52443123 2.064375160& 7.07911539 0.589427710' 7.47764349 1.279699090( 6.39956617 3.146984580) 5.6025095 3.146984820* 7.40399837 1.862037060+ 7.24120903 3.049469230, 8.53854561 1.814344050- 9.2978878 2.252749920. 8.15237522 4.236836910/ 7.39303303 3.79843068050               ! " !#"$#%$&%'&(')(*)+*,+-,.-/.0/100Ha40b720d-b0ee-4c93-b40e-34e1fe1ff0dbHa40b720d-b0ee-4c93-b40e-34e1fe1ff0dbڷ=qHwC<@KƠ?5z]YH\Tp.?R?R?R?z?z?zz =(?RRzz?zz?zzRzhigh?Qlow? @8s*h HX!~ģ?=A:R Compound6g9nM@B ?Wz?$P?~ ?@U@)T``T`)1S@!`^T k"Z% ?pb`=L??e)?e)H5$AuhMKo6dۀm?@ف@@@ 0?z9 ʘ?D`Rm ?ⓙRmȩ @?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?T?z?z?z?z?zz?z?z?z?zno?G yes?\)8C  Hgg?zz =?z?z =?z?zz?z?z =?z?zəzzQ?zzQR?zz?z?z-?(+?׮8GzBϫ/L ?0?TU?Ç 2C9 pKi?C*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?sP-gp category?PPB90 category?@hERG pIC50?logP?logS?7SڌFФXlz?t@?p ?E`? ?#?ͥ ?#? ?Ћ ?A????A?h_P`?Qr?` @?ƃ?M?ԇ[?C?{?)?)@W?kXx%U@ȀV]yy ?1?-t?-t?1?-t?1?1?1?low?Ehigh? medium?H very high?H 8¸2@fehK???`? ?`?`t?`?`?`??s?\ ?s??`Wr ?w?J`ב;??rA?X@?? ?vv?vv@#ܠ?ح-M˔d6j?/?J ^ X X?J O``j|``j|O``? ?/?/@?=pIpO솗XfCCN1CCN(CC1)C2CCN(CC2)C(=O)C3=C(O)C=C(O)C(=C3)C(C)C5OSA$5d9c8bae-e925-4cec-81a7-7ac3ff55f13260C1 4.2689867 -0.0949999988 15.8394003 -4.25239992 8.537500380N2 5.13501215 0.40500000115.96 -4.24289989 7.195099830C3 4.2689867 -1.09500003 14.6592999 -3.64400005 9.175200460O4 3.40296125 0.405000001 16.7022991 -4.76779985 9.221799850C5 3.40296125 -1.59500003 13.7435999 -4.43279982 9.848600390C6 5.13501215 -1.59500003 14.4610996 -2.26370001 9.091400150C7 3.40296125 -2.59500003 12.6331997 -3.84520006 10.45400050O8 2.53693581 -1.09500003 13.9490004 -5.78579998 9.92899990C9 5.13501215 -2.59500003 13.3436003 -1.65499997 9.660699840 C10 4.2689867 -3.09500003 12.4408998 -2.47519994 10.37409970 C11 6.0010376 -3.09500003 13.1759005-0.1347 9.648200040 O12 4.2689867 -4.09499979 11.3226995 -1.95070004 10.96080020 C13 6.86706257 -2.59500003 14.2552004 0.504700005 10.52400020 C14 6.0010376 -4.09499979 13.3106003 0.381399989 8.214200020C15 6.0010376 -0.0949999988 15.0277004 -3.46790004 6.365200040C16 5.13501215 1.40499997 17.0301991 -5.00239992 6.534399990C17 6.86706257 0.405000001 15.8348999 -2.54340005 5.448599820C18 6.0010376 1.90499997 17.8106003 -4.05709982 5.615399840C19 6.86706257 1.40499997 16.843399 -3.37470007 4.652200220N20 7.73308802 1.90499997 17.5965996 -2.49559999 3.747900010C21 8.59911346 1.40499997 18.9871006 -2.950500013.60850C22 7.73308802 2.90499997 16.9414997 -2.40400004 2.435699940C23 9.46513939 1.90499997 19.7567997 -1.96630001 2.724600080C24 8.59911346 3.40499997 17.7112007 -1.41989994 1.551800010N25 9.46513939 2.90499997 19.1016998 -1.87460005 1.412400010C26 10.3311644 3.40499997 19.8549995 -0.995599985 0.5080999730C27 10.3311644 4.40500021 19.1287003 -0.902800024 -0.8353000280 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560! 7.40399837 -2.284999850" 6.55706263 -2.058064460# 5.38103771 -4.094999790$ 6.0010376 -4.714999680% 6.62103748 -4.094999790& 5.6025095 -0.56994760' 6.39956617 -0.5699474810( 4.9229598 1.987609390) 4.52443123 1.297338130* 7.07911491 -0.1776093990+ 7.47764349 0.5126619340, 6.39956617 2.379947420- 5.6025095 2.379947660. 7.40399837 1.094999910/ 8.20058537 0.93005245900 8.99764156 0.9300523401 7.52103567 3.4876093902 7.1225071 2.7973380103 9.67719173 1.3223905604 10.0757198 2.012661705 8.99764156 3.8799476606 8.20058537 3.8799474207 10.5432167 2.8223905608 10.9417448 3.5126619309 10.9511642 4.405000210: 10.3311644 5.02500010; 9.71116447 4.40500021062             ! " # $ %&'()*+,-./0123456789:; OSA$5d9c8bae-e925-4cec-81a7-7ac3ff55f13260C1 4.2689867 -0.0949999988 15.8394003 -4.25239992 8.537500380N2 5.13501215 0.40500000115.96 -4.24289989 7.195099830C3 4.2689867 -1.09500003 14.6592999 -3.64400005 9.175200460O4 3.40296125 0.405000001 16.7022991 -4.76779985 9.221799850C5 3.40296125 -1.59500003 13.7435999 -4.43279982 9.848600390C6 5.13501215 -1.59500003 14.4610996 -2.26370001 9.091400150C7 3.40296125 -2.59500003 12.6331997 -3.84520006 10.45400050O8 2.53693581 -1.09500003 13.9490004 -5.78579998 9.92899990C9 5.13501215 -2.59500003 13.3436003 -1.65499997 9.660699840 C10 4.2689867 -3.09500003 12.4408998 -2.47519994 10.37409970 C11 6.0010376 -3.09500003 13.1759005-0.1347 9.648200040 O12 4.2689867 -4.09499979 11.3226995 -1.95070004 10.96080020 C13 6.86706257 -2.59500003 14.2552004 0.504700005 10.52400020 C14 6.0010376 -4.09499979 13.3106003 0.381399989 8.214200020C15 6.0010376 -0.0949999988 15.0277004 -3.46790004 6.365200040C16 5.13501215 1.40499997 17.0301991 -5.00239992 6.534399990C17 6.86706257 0.405000001 15.8348999 -2.54340005 5.448599820C18 6.0010376 1.90499997 17.8106003 -4.05709982 5.615399840C19 6.86706257 1.40499997 16.843399 -3.37470007 4.652200220N20 7.73308802 1.90499997 17.5965996 -2.49559999 3.747900010C21 8.59911346 1.40499997 18.9871006 -2.950500013.60850C22 7.73308802 2.90499997 16.9414997 -2.40400004 2.435699940C23 9.46513939 1.90499997 19.7567997 -1.96630001 2.724600080C24 8.59911346 3.40499997 17.7112007 -1.41989994 1.551800010N25 9.46513939 2.90499997 19.1016998 -1.87460005 1.412400010C26 10.3311644 3.40499997 19.8549995 -0.995599985 0.5080999730C27 10.3311644 4.40500021 19.1287003 -0.902800024 -0.8353000280 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560! 7.40399837 -2.284999850" 6.55706263 -2.058064460# 5.38103771 -4.094999790$ 6.0010376 -4.714999680% 6.62103748 -4.094999790& 5.6025095 -0.56994760' 6.39956617 -0.5699474810( 4.9229598 1.987609390) 4.52443123 1.297338130* 7.07911491 -0.1776093990+ 7.47764349 0.5126619340, 6.39956617 2.379947420- 5.6025095 2.379947660. 7.40399837 1.094999910/ 8.20058537 0.93005245900 8.99764156 0.9300523401 7.52103567 3.4876093902 7.1225071 2.7973380103 9.67719173 1.3223905604 10.0757198 2.012661705 8.99764156 3.8799476606 8.20058537 3.8799474207 10.5432167 2.8223905608 10.9417448 3.5126619309 10.9511642 4.405000210: 10.3311644 5.02500010; 9.71116447 4.40500021062           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/102132435465768798:9;:<;=00Hdac7f26a-5b39-4973-aeef-138a5c0c9175Hdac7f26a-5b39-4973-aeef-138a5c0c9175ڷ=qHwC<@?5z]YH\Tp.?zzz?zz?z?zzz?z???high?z@low?`8oQ@Le@"?=A:R Compound7g9nM@B Y!?g@Y!j+W'`?KLcK@W?rX ?h ??y@[t@@c"@?b$AuhMKo6d֕H`E @1?á@K ?Ӻ 0Wր']>@?X`@ ?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?R?z?R?z?z?녀?z?녀?z?R?녀?z?z?z?z?녀no?Qyes?\)8C  Hgg?zQ?zz@?zz@?zQ?z?zQQ33@ҏ\ ?z?zQQz@G?z-?+?8GzBϫ/L ?`?Ԫ?n 2C9 pKi?9*2D6 affinity category?*KBBB category?@0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?P-gp category?KƠPPB90 category?O hERG pIC50?`tlogP? logS?JSڌFФXlz?ϱ?z?ϱ?j?/?̡?"/pX?·?`k ?`8i?>:?F?|r??g=@?ͭĠ|[?,@1 ?3x%U@ȀV]yy n| n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??ѥE?jÀ?ѥE?ɲ?̻?/?;p`?̻?F D?,`T ???^?`p?`?I ? ?݀?ح-M˔d6jM??Y0?o ?@#?Y0?@IJƐ.?m?4 ??π`7?4 @3Y`?=pIpO솗XVCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC[C@H](CCO)C2 OSA$8f111091-c96c-4434-a858-e35c6a12ced944C1 4.2689867 1.18602061 15.7665997 -4.33510017 8.543000220N2 5.13501215 1.68602061 15.7981005-4.4835 7.20380020C3 4.2689867 0.186020613 14.6055002 -3.69639993 9.186100010O4 3.40296125 1.6860206116.6945 -4.73290014 9.22080040C5 3.40296125 -0.313979387 13.6850004 -4.45889997 9.882900240C6 5.13501215 -0.313979387 14.4302998 -2.31430006 9.083600040C7 3.40296125 -1.31397939 12.5929003 -3.8427999 10.49330040O8 2.53693581 0.18602061313.868 -5.81400013 9.981699940C9 5.13501215 -1.31397939 13.3308001 -1.67770004 9.657500270 C10 4.2689867 -1.81397939 12.4232998 -2.47099996 10.39459990 C11 6.0010376 -1.81397939 13.1892996 -0.155000001 9.623800280 O12 4.2689867 -2.81397939 11.3219995-1.9181 10.98719980 C13 6.86706257 -1.31397939 14.2945004 0.47870001210.47120 C14 6.0010376 -2.81397939 13.3086996 0.336499989 8.179800030C15 6.048557281.279284 14.8508997 -3.87809992 6.249899860C16 5.23954058 2.68054247 16.7863007 -5.27050018 6.451900010C17 6.71768808 2.02242875 14.9048996 -4.79460001 5.001999860C18 6.21768808 2.8884542 16.4109001 -5.17089987 4.958199980C19 7.7122097 1.91790032 14.4952002 -4.0296998 3.741800070C20 8.29999542 2.7269172714.0955 -5.023399832.64940O21 9.29451752 2.6223888413.0084 -4.48759985 1.892500040 5.67194796-0.003979381170 2.86602545 -1.6239794502 -0.123979390 6.5379734 -2.123979330 3.7320509 -3.123979330 7.17706251 -1.850915070 7.40399837 -1.003979330 6.55706263 -0.77704370 5.38103771 -2.813979390 6.0010376 -3.433979270 6.62103748 -2.813979390 5.73855734 0.7423483130! 6.55014753 0.914857090" 5.17473269 3.297146080# 4.61954069 2.680542470$ 6.93987608 1.443608880% 6.78408623 3.140630960& 6.0260973 3.478109120' 7.5413146 1.321918130( 8.26946163 1.646110060)8.470891 3.322899580* 7.74274302 2.998707530+ 9.65894413 3.12397933045                  !"#$%&'()*+  [OSA$8f111091-c96c-4434-a858-e35c6a12ced944C1 4.2689867 1.18602061 15.7665997 -4.33510017 8.543000220N2 5.13501215 1.68602061 15.7981005-4.4835 7.20380020C3 4.2689867 0.186020613 14.6055002 -3.69639993 9.186100010O4 3.40296125 1.6860206116.6945 -4.73290014 9.22080040C5 3.40296125 -0.313979387 13.6850004 -4.45889997 9.882900240C6 5.13501215 -0.313979387 14.4302998 -2.31430006 9.083600040C7 3.40296125 -1.31397939 12.5929003 -3.8427999 10.49330040O8 2.53693581 0.18602061313.868 -5.81400013 9.981699940C9 5.13501215 -1.31397939 13.3308001 -1.67770004 9.657500270 C10 4.2689867 -1.81397939 12.4232998 -2.47099996 10.39459990 C11 6.0010376 -1.81397939 13.1892996 -0.155000001 9.623800280 O12 4.2689867 -2.81397939 11.3219995-1.9181 10.98719980 C13 6.86706257 -1.31397939 14.2945004 0.47870001210.47120 C14 6.0010376 -2.81397939 13.3086996 0.336499989 8.179800030C15 6.048557281.279284 14.8508997 -3.87809992 6.249899860C16 5.23954058 2.68054247 16.7863007 -5.27050018 6.451900010C17 6.71768808 2.02242875 14.9048996 -4.79460001 5.001999860C18 6.21768808 2.8884542 16.4109001 -5.17089987 4.958199980C19 7.7122097 1.91790032 14.4952002 -4.0296998 3.741800070C20 8.29999542 2.7269172714.0955 -5.023399832.64940O21 9.29451752 2.6223888413.0084 -4.48759985 1.892500040 5.67194796-0.003979381170 2.86602545 -1.6239794502 -0.123979390 6.5379734 -2.123979330 3.7320509 -3.123979330 7.17706251 -1.850915070 7.40399837 -1.003979330 6.55706263 -0.77704370 5.38103771 -2.813979390 6.0010376 -3.433979270 6.62103748 -2.813979390 5.73855734 0.7423483130! 6.55014753 0.914857090" 5.17473269 3.297146080# 4.61954069 2.680542470$ 6.93987608 1.443608880% 6.78408623 3.140630960& 6.0260973 3.478109120' 7.5413146 1.321918130( 8.26946163 1.646110060)8.470891 3.322899580* 7.74274302 2.998707530+ 9.65894413 3.12397933045                   !!""##$$%%&&''(())**++,00Hfe6bec10-dc30-4329-83e0-d93f03ceaf56Hfe6bec10-dc30-4329-83e0-d93f03ceaf56ڷ=qHwC<@?5z]YH\Tp.??????Q?zz?z?z?z?z?33? =?QRhigh?Glow?\ 8W&| G/"TK?=A:R Compound8g9nM@B ?Aj??Aj?/נhN`?̠f,?ۀ?}g r= ' ?x!? ?$#@#@ '?b$AuhMKo6dXYXB +@ڠ?J`B |?ɟ@?zˆQ8T0onҳЀѼja?\??onT0@ û?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(????z?P?z?P? =?P?P? =??z??z??P?P?z?z?z?z??zno?׮yes?(8C  HggR€€zQ(?z?zRzzٙ?z?z-? =+? 8GzBϫ/L ?65 ?`@?ה 2C9 pKi?嫠*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?NHIA category?k`"Hyde pKi estimate?+P-gp category?@PPB90 category?@hERG pIC50?t#@logP?沈@logS?Ӽ`SڌFФXlz?\ ? @?\ ?ӹ?S`?/?`??@%?-b?Ǡw?Se@?ր?κX`?ء?ܰ?ʚK??p`?ր?Se@@ ?n@x%U@ȀV]yy ?1?1?-t?1?-t?1?1?1?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??&@??&@?6?ss@?!?I]?ss@? N@?]~`4@n"q??ʚ? q`??y>?@?@?ʚ?@?ح-M˔d6j????Ԇ?Ŝ?ժH?Ŝ ?Ŝ?Ŝ ?Ř ?x?t?ѐ*???H???ѐ*?t@w?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CCN(C)C)CC2OSA$22ddac02-8470-4191-9cb8-0c574a3862d854C1 4.2689867 -0.0949999988 15.8559999 -4.33699989 8.560999870N2 5.13501215 0.405000001 15.9028997 -4.5243001 7.227000240C3 4.2689867 -1.09500003 14.6718998 -3.71259999 9.175800320O4 3.40296125 0.405000001 16.7887993-4.6882 9.257399560C5 3.40296125 -1.59500003 13.7454004 -4.4861002 9.852199550C6 5.13501215 -1.59500003 14.4813004 -2.33310008 9.067099570C7 3.40296125 -2.59500003 12.6315002 -3.8835001 10.43599990O8 2.53693581 -1.09500003 13.9435997 -5.83860016 9.957300190C9 5.13501215 -2.59500003 13.3606005 -1.71000004 9.614299770 C10 4.2689867 -3.0950000312.4466 -2.51410007 10.33129980 C11 6.0010376 -3.09500003 13.2002001 -0.189300001 9.574799540 O12 4.2689867 -4.09499979 11.3246002 -1.97490001 10.89710040 C13 6.86706257 -2.59500003 14.2867002 0.460599989 10.43369960 C14 6.0010376 -4.09499979 13.3308001 0.299800009 8.130900380C15 6.0010376 -0.0949999988 14.9504004 -3.84089994 6.341300010C16 5.13501215 1.40499997 16.9115009 -5.41069984 6.630599980C17 6.86706257 0.405000001 15.7340002 -3.08850002 5.261300090C18 6.0010376 1.90499997 17.6688004 -4.63700008 5.546599860C19 6.86706257 1.40499997 16.6713009 -4.0630002 4.544300080C20 7.73308802 1.90499997 17.4304008 -3.32220006 3.441699980C21 7.73308802 2.90499997 18.9353008 -3.43449998 3.694499970N22 8.59911346 3.40499997 19.6662998 -2.80769992 2.585200070C23 9.46513939 2.90499997 20.7980995 -3.66140008 2.200299980C24 8.59911346 4.40500021 18.7653999 -2.64179993 1.436900020 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790! 6.0010376 -4.714999680" 6.62103748 -4.094999790# 5.6025095 -0.56994760$ 6.39956617 -0.5699474810% 4.9229598 1.987609390& 4.52443123 1.297338130' 7.07911491 -0.1776093990( 7.47764349 0.5126619340) 6.39956617 2.379947420* 5.6025095 2.379947660+ 7.40399837 1.094999910, 7.94514036 1.322390560- 8.34366894 2.012661930. 7.52103567 3.487609390/ 7.1225071 2.7973380100 9.15513992 2.3680641701 10.0020752 2.5950000302 9.77513885 3.4419357803 9.21911335 4.4050002104 8.59911346 5.025000105 7.97911358 4.40500021055                ! "#$%&'()*+,-./012345 OSA$22ddac02-8470-4191-9cb8-0c574a3862d854C1 4.2689867 -0.0949999988 15.8559999 -4.33699989 8.560999870N2 5.13501215 0.405000001 15.9028997 -4.5243001 7.227000240C3 4.2689867 -1.09500003 14.6718998 -3.71259999 9.175800320O4 3.40296125 0.405000001 16.7887993-4.6882 9.257399560C5 3.40296125 -1.59500003 13.7454004 -4.4861002 9.852199550C6 5.13501215 -1.59500003 14.4813004 -2.33310008 9.067099570C7 3.40296125 -2.59500003 12.6315002 -3.8835001 10.43599990O8 2.53693581 -1.09500003 13.9435997 -5.83860016 9.957300190C9 5.13501215 -2.59500003 13.3606005 -1.71000004 9.614299770 C10 4.2689867 -3.0950000312.4466 -2.51410007 10.33129980 C11 6.0010376 -3.09500003 13.2002001 -0.189300001 9.574799540 O12 4.2689867 -4.09499979 11.3246002 -1.97490001 10.89710040 C13 6.86706257 -2.59500003 14.2867002 0.460599989 10.43369960 C14 6.0010376 -4.09499979 13.3308001 0.299800009 8.130900380C15 6.0010376 -0.0949999988 14.9504004 -3.84089994 6.341300010C16 5.13501215 1.40499997 16.9115009 -5.41069984 6.630599980C17 6.86706257 0.405000001 15.7340002 -3.08850002 5.261300090C18 6.0010376 1.90499997 17.6688004 -4.63700008 5.546599860C19 6.86706257 1.40499997 16.6713009 -4.0630002 4.544300080C20 7.73308802 1.90499997 17.4304008 -3.32220006 3.441699980C21 7.73308802 2.90499997 18.9353008 -3.43449998 3.694499970N22 8.59911346 3.40499997 19.6662998 -2.80769992 2.585200070C23 9.46513939 2.90499997 20.7980995 -3.66140008 2.200299980C24 8.59911346 4.40500021 18.7653999 -2.64179993 1.436900020 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790! 6.0010376 -4.714999680" 6.62103748 -4.094999790# 5.6025095 -0.56994760$ 6.39956617 -0.5699474810% 4.9229598 1.987609390& 4.52443123 1.297338130' 7.07911491 -0.1776093990( 7.47764349 0.5126619340) 6.39956617 2.379947420* 5.6025095 2.379947660+ 7.40399837 1.094999910, 7.94514036 1.322390560- 8.34366894 2.012661930. 7.52103567 3.487609390/ 7.1225071 2.7973380100 9.15513992 2.3680641701 10.0020752 2.5950000302 9.77513885 3.4419357803 9.21911335 4.4050002104 8.59911346 5.025000105 7.97911358 4.40500021055               ! !" "##$$%%&&''(())**++,,--..//001122334455600H34abcca2-b0e4-480f-a8ad-55a931b692e3H34abcca2-b0e4-480f-a8ad-55a931b692e3ڷ=qHwC<@?5z]YH\Tp.????z?R?zzzzz?zR?z?z?R?R?z?zhigh?z@low?`8XDJ %h?=A:R Compound9g9nM@B VW?FF VWe| ڠ? ?V| ?l$ I ڦ?(J~`@57n`@FM`?b$AuhMKo6diiրZ藠?Z`?$a L `@lO`^LÑa?`@ ?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?zRzzz?z??z?zzz?Qno?\ yes?G8C  HggRRR׮QR RR-?`+? =8GzBϫ/L ?π? `?O 2C9 pKi?`*2D6 affinity category?*KBBB category?@0BBB log([brain]:[blood])?~HIA category?k`"Hyde pKi estimate?`P-gp category?PPB90 category?$ hERG pIC50?wlogP?logS?SڌFФXlz?`?ѩ`?`?ӥ ?eg`?z?>`a`??*?'9x?Ƈ ?@?f@?9K?ս?HV@bK@v ?x%U@ȀV]yy n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??9`?컍?9`?k@?j??M0x?j?K ?c@`b^?&?d?B?̛?ꎙ?V+ꭇ@?tl?ح-M˔d6jpVp??0?p?p?0?p͐P???H?H? PT@o?=pIpO솗XRCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC[C@@H]2CO `OSA$c0ab4161-638b-48d5-9801-b0fce8f5405e41C1 4.2689867 1.30378318 15.8790998 -4.2743001 8.545800210N2 5.13501215 1.80378318 15.9301004 -4.44630003 7.210000040C3 4.2689867 0.303783208 14.6857004 -3.67370009 9.165900230O4 3.40296125 1.80378318 16.8162994 -4.61950016 9.239500050C5 3.40296125 -0.196216792 13.7688999-4.4677 9.831800460C6 5.13501215 -0.196216792 14.4759998 -2.29570007 9.072899820C7 3.40296125 -1.19621682 12.6457996 -3.88739991 10.42070010O8 2.53693581 0.303783208 13.9857998 -5.81850004 9.921500210C9 5.13501215 -1.19621682 13.3458004-1.6947 9.625399590 C10 4.2689867 -1.69621682 12.4420004 -2.51970005 10.33150010 C11 6.0010376 -1.69621682 13.1645002 -0.175999999 9.603400230 O12 4.2689867 -2.69621682 11.3119001 -2.00270009 10.90180020 C13 6.86706257 -1.19621682 14.2396002 0.478700012 10.47290040 C14 6.0010376 -2.69621682 13.2918997 0.331999987 8.165800090C15 6.04855728 1.39704657 15.2642002 -3.59789991 6.210800170C16 5.23954058 2.79830503 16.6681004 -5.51230001 6.508600230C17 6.25646925 0.41889897 15.8001003 -2.16770005 6.302100180C18 6.71768808 2.14019132 15.5826998 -4.19010019 4.82170010C19 6.21768808 3.00621676 15.9461002 -5.66450024 5.146500110O20 7.20752573 0.109881967 16.2614994 -1.74909997 5.016099930 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650! 4.61954069 2.798305030" 5.63684702 0.3972611730# 6.17018175 -0.1950672420$ 7.13254881 1.679441450% 7.21927881 2.504618170& 6.78408623 3.258393530' 6.0260973 3.595871690( 7.66827536 0.524742961042                  !"#$%&'(  OSA$c0ab4161-638b-48d5-9801-b0fce8f5405e41C1 4.2689867 1.30378318 15.8790998 -4.2743001 8.545800210N2 5.13501215 1.80378318 15.9301004 -4.44630003 7.210000040C3 4.2689867 0.303783208 14.6857004 -3.67370009 9.165900230O4 3.40296125 1.80378318 16.8162994 -4.61950016 9.239500050C5 3.40296125 -0.196216792 13.7688999-4.4677 9.831800460C6 5.13501215 -0.196216792 14.4759998 -2.29570007 9.072899820C7 3.40296125 -1.19621682 12.6457996 -3.88739991 10.42070010O8 2.53693581 0.303783208 13.9857998 -5.81850004 9.921500210C9 5.13501215 -1.19621682 13.3458004-1.6947 9.625399590 C10 4.2689867 -1.69621682 12.4420004 -2.51970005 10.33150010 C11 6.0010376 -1.69621682 13.1645002 -0.175999999 9.603400230 O12 4.2689867 -2.69621682 11.3119001 -2.00270009 10.90180020 C13 6.86706257 -1.19621682 14.2396002 0.478700012 10.47290040 C14 6.0010376 -2.69621682 13.2918997 0.331999987 8.165800090C15 6.04855728 1.39704657 15.2642002 -3.59789991 6.210800170C16 5.23954058 2.79830503 16.6681004 -5.51230001 6.508600230C17 6.25646925 0.41889897 15.8001003 -2.16770005 6.302100180C18 6.71768808 2.14019132 15.5826998 -4.19010019 4.82170010C19 6.21768808 3.00621676 15.9461002 -5.66450024 5.146500110O20 7.20752573 0.109881967 16.2614994 -1.74909997 5.016099930 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650! 4.61954069 2.798305030" 5.63684702 0.3972611730# 6.17018175 -0.1950672420$ 7.13254881 1.679441450% 7.21927881 2.504618170& 6.78408623 3.258393530' 6.0260973 3.595871690( 7.66827536 0.524742961042                   !!""##$$%%&&''(()00H3d8b200a-ba6c-4921-a4ae-d6e8f8bf3399H3d8b200a-ba6c-4921-a4ae-d6e8f8bf3399ڷ=qHwC<@p?5z]YH\Tp.????z?z?z?z?R?R?z녀?z?R?z?z?Q녀high?ҏ\ low?Q8ٲ?A˧&]!?=A:R Compound10g9nM@B 9Ʌ? 9ɅfA7??jL€?"?Tcp?¡֠(Ց@?Nt@?{1%@Ց@(h?b$AuhMKo6dŠ[@;@Š[@I;ni?µn? amQW7t\?cW7Q@ ?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?R??R?R?z?R?z?R?z?R?R??Fp?z?Fp?Fp?z?Fp?R?Fp?Fpno?\)yes?Q8C  HggQQQ=p=pQ QQQQ-?`+? 8GzBϫ/L ?٠ؠ?ֿ? 2C9 pKi?`*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?BHIA category?k`"Hyde pKi estimate?iFP-gp category?PPB90 category?5?hERG pIC50?`logP?<logS? SڌFФXlz? ?? ?r?/?@?`-?@?­ ?J<?@ԙ ?9?~??? %??~@?x%U@ȀV]yy n| n| n| HڠHڠn| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??F?9O?F?u ?@??Hր?@?Ɍe.@?ڭa*? ?,`?.r?hmT$?,`? ?գ?ح-M˔d6j?@?ހ?@?5 ??? ??H ??P??u?C??@?C?u@`?=pIpO솗XNCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CN)CC2 OSA$c143aa49-14d8-4c1c-8723-b38b6c56d8d645C1 4.26898670.5 15.8401003 -4.2565999 8.583600040N2 5.135012151 15.9968996 -4.22860003 7.245200160C3 4.2689867-0.5 14.6466999 -3.65030003 9.198100090O4 3.402961251 16.6814995 -4.78669977 9.28330040C5 3.40296125-113.7114 -4.44269991 9.839900020C6 5.13501215-1 14.4558001 -2.26839995 9.124199870C7 3.40296125-2 12.5883999 -3.85710001 10.42370030O8 2.53693581-0.5 13.9098997-5.7974 9.910900120C9 5.13501215-2 13.3266001 -1.66139996 9.67189980 C10 4.2689867-2.5 12.4033003 -2.48569989 10.35369970 C11 6.0010376-2.5 13.1647997 -0.140499994 9.671600340 O12 4.2689867-3.5 11.2727003 -1.96300006 10.91790010 C13 6.86706257-2 14.2511997 0.488099992 10.54679970 C14 6.0010376-3.5 13.2945004 0.385899991 8.240900040C15 6.00103760.5 15.4786997 -3.10419989 6.454100130C16 5.13501215216.6945 -5.31920004 6.550199990C17 6.867062571 16.6168995 -2.53600001 5.600599770C18 6.00103762.5 17.8162994 -4.72109985 5.69549990C19 6.867062572 17.2334003 -3.66059995 4.765500070C20 7.733088022.5 18.3479004 -3.09019995 3.885999920N21 7.733088023.5 17.7793999 -2.11409998 2.947099920 5.67194796 -0.6899999980 2.86602545 -2.3099999402 -0.8100000020 6.5379734 -2.809999940 3.7320509 -3.809999940 7.17706251 -2.536935570 7.40399837 -1.689999940 6.55706263 -1.463064310 5.38103771-3.50 6.0010376 -4.119999890 6.62103748-3.50 5.6025095 0.02505241150! 6.39956617 0.02505250650" 4.9229598 2.582609420# 4.52443123 1.892338160$ 7.07911491 0.4173906150% 7.47764349 1.107661960& 6.39956617 2.974947450' 5.6025095 2.974947690( 7.40399837 1.689999940) 7.94514036 1.917390580* 8.34366894 2.607661960+ 7.19615221 3.809999940, 8.2700243 3.80999994046                  !"#$%&'()*+,  OSA$c143aa49-14d8-4c1c-8723-b38b6c56d8d645C1 4.26898670.5 15.8401003 -4.2565999 8.583600040N2 5.135012151 15.9968996 -4.22860003 7.245200160C3 4.2689867-0.5 14.6466999 -3.65030003 9.198100090O4 3.402961251 16.6814995 -4.78669977 9.28330040C5 3.40296125-113.7114 -4.44269991 9.839900020C6 5.13501215-1 14.4558001 -2.26839995 9.124199870C7 3.40296125-2 12.5883999 -3.85710001 10.42370030O8 2.53693581-0.5 13.9098997-5.7974 9.910900120C9 5.13501215-2 13.3266001 -1.66139996 9.67189980 C10 4.2689867-2.5 12.4033003 -2.48569989 10.35369970 C11 6.0010376-2.5 13.1647997 -0.140499994 9.671600340 O12 4.2689867-3.5 11.2727003 -1.96300006 10.91790010 C13 6.86706257-2 14.2511997 0.488099992 10.54679970 C14 6.0010376-3.5 13.2945004 0.385899991 8.240900040C15 6.00103760.5 15.4786997 -3.10419989 6.454100130C16 5.13501215216.6945 -5.31920004 6.550199990C17 6.867062571 16.6168995 -2.53600001 5.600599770C18 6.00103762.5 17.8162994 -4.72109985 5.69549990C19 6.867062572 17.2334003 -3.66059995 4.765500070C20 7.733088022.5 18.3479004 -3.09019995 3.885999920N21 7.733088023.5 17.7793999 -2.11409998 2.947099920 5.67194796 -0.6899999980 2.86602545 -2.3099999402 -0.8100000020 6.5379734 -2.809999940 3.7320509 -3.809999940 7.17706251 -2.536935570 7.40399837 -1.689999940 6.55706263 -1.463064310 5.38103771-3.50 6.0010376 -4.119999890 6.62103748-3.50 5.6025095 0.02505241150! 6.39956617 0.02505250650" 4.9229598 2.582609420# 4.52443123 1.892338160$ 7.07911491 0.4173906150% 7.47764349 1.107661960& 6.39956617 2.974947450' 5.6025095 2.974947690( 7.40399837 1.689999940) 7.94514036 1.917390580* 8.34366894 2.607661960+ 7.19615221 3.809999940, 8.2700243 3.80999994046                   !!""##$$%%&&''(())**++,,-00H88acebd2-73c8-4d78-917b-b209187d7480H88acebd2-73c8-4d78-917b-b209187d7480ڷ=qHwC<@5@?5z]YH\Tp.?@?z?@?z??R?zz?z?zz?z?R? =?RR?Rhigh? low? =8IL.U?=A:R Compound11g9nM@B ?]?>ؠ?]?gR̀~e`6 `?ję*m?ڠ?$!`tf)f?  I"Ӷ*?b$AuhMKo6d AԝY@ Ak`@n@MR?iʉS@?n f?\ Y& ??΀?Q?@k?R@@?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(??o??????o?Ҋ?Ҋ?o???????n?Ҋ???Ҋno?\yes?8C  Hgg?z?zPPzۅzۅG =?R?z?R?R33@?R?R-?z@+? =8GzBϫ/L ?H?!E ? 2C9 pKi?*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?텽HIA category?k`"Hyde pKi estimate? P-gp category?2`PPB90 category?EhERG pIC50? logP?blogS?SڌFФXlz?]f? ?]f?u@? -?5?Z?ދ?@$8?ϳrm?@??.?ʗ`???{?" ?@V?j`x%U@ȀV]yy n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK????? ?q?-@?߃@l?q?Cw?<-?v?W?6?2@??( ΀?B?`?@`?ح-M˔d6j?(?d?(?D?D??Da?D?Da?vu??`?#?=p?h0?0?`?0@:v ?=pIpO솗X\CC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)C[C@H]2CCN(C)C2 OSA$f36edf4b-02fd-42eb-b588-ffa0e3dca12248C1 4.2689867 0.0970104784 15.7220001 -4.34110022 8.489600180N2 5.13501215 0.597010493 15.6653996 -4.60389996 7.168900010C3 4.2689867 -0.902989507 14.5818005-3.6947 9.161600110O4 3.40296125 0.597010493 16.7124996 -4.64219999 9.127499580C5 3.40296125 -1.40298951 13.6813002 -4.44929981 9.892399790C6 5.13501215 -1.40298951 14.4057999-2.3132 9.052200320C7 3.40296125 -2.40298963 12.6090002 -3.82579994 10.52970030O8 2.53693581 -0.902989507 13.8649998 -5.80380011 9.997400280C9 5.13501215 -2.40298963 13.3250999 -1.66939998 9.653200150 C10 4.2689867 -2.90298963 12.4387999 -2.4546001 10.42409990 C11 6.0010376 -2.90298963 13.1851997 -0.146899998 9.61040020 O12 4.2689867 -3.90298963 11.3566999 -1.89450002 11.04459950 C13 6.0010376 -3.90298963 14.2894001 0.49059999 10.45610050 C14 6.86706257 -2.40298963 13.3077002 0.335999995 8.16370010C15 5.13501215 1.59701049 16.8829002 -4.97319984 6.442699910C16 6.0010376 0.0970104784 14.3863001 -4.52019978 6.459700110C17 6.0010376 2.09701037 17.5072994 -3.72090006 5.823999880C18 6.10556602 3.09153247 16.6298008 -3.18650007 4.664299960C19 6.91458273 1.69027388 18.8395004 -4.06500006 5.119200230N20 7.08371353 3.29944396 17.5953999 -2.42650008 3.829799890C21 7.58371353 2.43341875 18.8423004 -3.22199988 3.830499890C22 7.49044991 4.21298933 17.0827999 -2.2894001 2.460000040 5.67194796 -1.092989440 2.86602545 -2.7129895702 -1.212989570 6.5379734 -3.212989570 3.7320509 -4.212989330 5.38103771 -3.902989630 6.0010376 -4.522989750 6.62103748 -3.902989630 7.17706251 -2.939925190 7.40399837 -2.092989440 6.55706263 -1.866053940! 4.9229598 2.179620030" 4.52443123 1.489348650# 5.69103765 -0.4399252830$ 6.5379734 -0.2129895090% 6.31103754 0.633946240& 6.03348589 1.477860090' 6.04075861 3.708136080( 5.48556614 3.091532470) 6.60458279 1.153338190* 7.41617346 1.325847030+ 7.99857426 1.972668890, 8.08530426 2.79784560- 8.05684853 3.960812810. 7.74262667 4.779387470/ 6.92405176 4.46516609049                 !"#$%&'()*+,-./  pOSA$f36edf4b-02fd-42eb-b588-ffa0e3dca12248C1 4.2689867 0.0970104784 15.7220001 -4.34110022 8.489600180N2 5.13501215 0.597010493 15.6653996 -4.60389996 7.168900010C3 4.2689867 -0.902989507 14.5818005-3.6947 9.161600110O4 3.40296125 0.597010493 16.7124996 -4.64219999 9.127499580C5 3.40296125 -1.40298951 13.6813002 -4.44929981 9.892399790C6 5.13501215 -1.40298951 14.4057999-2.3132 9.052200320C7 3.40296125 -2.40298963 12.6090002 -3.82579994 10.52970030O8 2.53693581 -0.902989507 13.8649998 -5.80380011 9.997400280C9 5.13501215 -2.40298963 13.3250999 -1.66939998 9.653200150 C10 4.2689867 -2.90298963 12.4387999 -2.4546001 10.42409990 C11 6.0010376 -2.90298963 13.1851997 -0.146899998 9.61040020 O12 4.2689867 -3.90298963 11.3566999 -1.89450002 11.04459950 C13 6.0010376 -3.90298963 14.2894001 0.49059999 10.45610050 C14 6.86706257 -2.40298963 13.3077002 0.335999995 8.16370010C15 5.13501215 1.59701049 16.8829002 -4.97319984 6.442699910C16 6.0010376 0.0970104784 14.3863001 -4.52019978 6.459700110C17 6.0010376 2.09701037 17.5072994 -3.72090006 5.823999880C18 6.10556602 3.09153247 16.6298008 -3.18650007 4.664299960C19 6.91458273 1.69027388 18.8395004 -4.06500006 5.119200230N20 7.08371353 3.29944396 17.5953999 -2.42650008 3.829799890C21 7.58371353 2.43341875 18.8423004 -3.22199988 3.830499890C22 7.49044991 4.21298933 17.0827999 -2.2894001 2.460000040 5.67194796 -1.092989440 2.86602545 -2.7129895702 -1.212989570 6.5379734 -3.212989570 3.7320509 -4.212989330 5.38103771 -3.902989630 6.0010376 -4.522989750 6.62103748 -3.902989630 7.17706251 -2.939925190 7.40399837 -2.092989440 6.55706263 -1.866053940! 4.9229598 2.179620030" 4.52443123 1.489348650# 5.69103765 -0.4399252830$ 6.5379734 -0.2129895090% 6.31103754 0.633946240& 6.03348589 1.477860090' 6.04075861 3.708136080( 5.48556614 3.091532470) 6.60458279 1.153338190* 7.41617346 1.325847030+ 7.99857426 1.972668890, 8.08530426 2.79784560- 8.05684853 3.960812810. 7.74262667 4.779387470/ 6.92405176 4.46516609049                 !!""##$$%%&&''(())**++,,--..//000H9af917b9-48a2-4295-b84e-4b6a4ebf7383H9af917b9-48a2-4295-b84e-4b6a4ebf7383ڷ=qHwC<@z?5z]YH\Tp.?z?S?z?z? =??zz?S?SR?z?zz?z??z?zz?zhigh?G low?\)8./@إߑɆ ?=A:R Compound12g9nM@B |zqB oqB ?b%?nyN2?Ln@? Rf`Rf`vl?b$AuhMKo6d?``ۻ``f`ҥ>``d&胐@?e J?܀0@Jͱ@Ū#Ū#@L?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?Q?z?z??z?z?Q?z?R?R?z?R?z?z?R?R?z?zno?\ yes?G8C  Hgg?z\)z?z?z?z?z =@z?zz?z?z?z-?\ +?`8GzBϫ/L ?%k@?EE?1= 2C9 pKi?*2D6 affinity category?BBB category?f@0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?ÕR@P-gp category?PPB90 category?hERG pIC50?logP?logS? `SڌFФXlz?I`?=? ?e@?0?@?0?e@?&#j2? ?<?/?jN`?Ӳ`?a ?ѡ@??@|@?Z@x%U@ȀV]yy ??1?1?????1????low?Ehigh? medium?H very high?H 8¸2@fehK??h?7 ?A?`?@?@?`? ???e?͜??e??@?@@@?ح-M˔d6j?i?L?5x?Ś ?T?Ś ?5x?}QĄ?y|?ő]?ƻ?]??ƻK??@X?=pIpO솗XRCOC1CCN(CC1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C OSA$1962846e-5f97-4bb5-a362-13a7d580edea44C1 4.2689867 0.654999971 15.8453999 -4.26760006 8.529700280N2 5.13501215 1.15499997 15.9762001 -4.2434001 7.188399790C3 4.2689867 -0.344999999 14.6646996 -3.65829992 9.165499690O4 3.40296125 1.15499997 16.6996002 -4.79680014 9.214400290C5 3.40296125 -0.845000029 13.7468004 -4.44659996 9.83629990C6 5.13501215 -0.84500002914.4684 -2.27760005 9.082400320C7 3.40296125 -1.84500003 12.6358004 -3.85829997 10.43999960O8 2.53693581 -0.344999999 13.9504004 -5.80000019 9.916099550C9 5.13501215 -1.84500003 13.3502998 -1.66820002 9.649999620 C10 4.2689867 -2.34500003 12.4453001 -2.48799992 10.36089990 C11 6.0010376 -2.34500003 13.1844997 -0.147699997 9.638500210 O12 4.2689867 -3.34500003 11.3264999 -1.96270001 10.94579980 C13 6.86706257 -1.84500003 14.2656002 0.489899993 10.51350020 C14 6.0010376 -3.3450000313.3181 0.369100004 8.204700470C15 6.0010376 0.654999971 15.0902996 -3.40969992 6.364699840C16 5.13501215 2.15499997 17.0116997 -5.04580021 6.522799970C17 6.86706257 1.15499997 15.9498997 -2.51300001 5.468100070C18 6.0010376 2.65499997 17.8455009 -4.12720013 5.624100210C19 6.86706257 2.15499997 16.9209995 -3.38190007 4.665400030O20 7.73308802 2.65499997 17.7024002 -2.55150008 3.804100040C21 7.73308802 3.6549999718.6236 -3.27090001 2.981899980 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 5.6025095 0.1800523850! 6.39956617 0.1800524740" 4.9229598 2.737609390# 4.52443123 2.047338010$ 7.07911491 0.5723905560% 7.47764349 1.262661930& 6.39956617 3.129947420' 5.6025095 3.129947660( 7.40399837 1.844999910) 8.35308838 3.654999970* 7.73308802 4.27500010+ 7.11308813 3.65499997045                  !"#$%&'()*+  wOSA$1962846e-5f97-4bb5-a362-13a7d580edea44C1 4.2689867 0.654999971 15.8453999 -4.26760006 8.529700280N2 5.13501215 1.15499997 15.9762001 -4.2434001 7.188399790C3 4.2689867 -0.344999999 14.6646996 -3.65829992 9.165499690O4 3.40296125 1.15499997 16.6996002 -4.79680014 9.214400290C5 3.40296125 -0.845000029 13.7468004 -4.44659996 9.83629990C6 5.13501215 -0.84500002914.4684 -2.27760005 9.082400320C7 3.40296125 -1.84500003 12.6358004 -3.85829997 10.43999960O8 2.53693581 -0.344999999 13.9504004 -5.80000019 9.916099550C9 5.13501215 -1.84500003 13.3502998 -1.66820002 9.649999620 C10 4.2689867 -2.34500003 12.4453001 -2.48799992 10.36089990 C11 6.0010376 -2.34500003 13.1844997 -0.147699997 9.638500210 O12 4.2689867 -3.34500003 11.3264999 -1.96270001 10.94579980 C13 6.86706257 -1.84500003 14.2656002 0.489899993 10.51350020 C14 6.0010376 -3.3450000313.3181 0.369100004 8.204700470C15 6.0010376 0.654999971 15.0902996 -3.40969992 6.364699840C16 5.13501215 2.15499997 17.0116997 -5.04580021 6.522799970C17 6.86706257 1.15499997 15.9498997 -2.51300001 5.468100070C18 6.0010376 2.65499997 17.8455009 -4.12720013 5.624100210C19 6.86706257 2.15499997 16.9209995 -3.38190007 4.665400030O20 7.73308802 2.65499997 17.7024002 -2.55150008 3.804100040C21 7.73308802 3.6549999718.6236 -3.27090001 2.981899980 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 5.6025095 0.1800523850! 6.39956617 0.1800524740" 4.9229598 2.737609390# 4.52443123 2.047338010$ 7.07911491 0.5723905560% 7.47764349 1.262661930& 6.39956617 3.129947420' 5.6025095 3.129947660( 7.40399837 1.844999910) 8.35308838 3.654999970* 7.73308802 4.27500010+ 7.11308813 3.65499997045                   !!""##$$%%&&''(())**++,00H61ea2876-5270-4020-ac25-501e3b587990H61ea2876-5270-4020-ac25-501e3b587990ڷ=qHwC<@\ ?5z]YH\Tp.?z?R?R?z?z =?z?z?z?R?RR?R?Rz????R?Rhigh?׮low?(8_2 EAj?=A:R Compound13g9nM@B <?U`?_&|} {O|g?p΀?F_S@@?7@]g@@?U H H c ?b$AuhMKo6d6Lr hT7@鎺Ƞ?H ?I]8 d |-|-@<?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(zRRRzRzz?z?zzzzzno? @yes?Q8C  Hggzzzzzzəzəzz-?ff`+?8GzBϫ/L ?ߡ`?7?P 2C9 pKi?*2D6 affinity category?BBB category?E0BBB log([brain]:[blood])?+ HIA category?k`"Hyde pKi estimate?`P-gp category?ZPPB90 category??|hERG pIC50?>logP? @logS?qSڌFФXlz?@?͘k?c?H?u?@?l`?^Ā??Ԁ?@?O?G?b)@?Ѽ@??@? x%U@ȀV]yy ?t?t?\?t?t?\??\?\?t?tlow?high? medium?very high?8¸2@fehK??^?@?} ????D?p@?b ?R@?ҿc??97&?J???Ѵ< ?Ѵ< @l?ح-M˔d6j?ĸ?Х?C???λp?_p?PSp?s$????Ԍ?K?T?ĸ?ĸ@ @?=pIpO솗XVCC[C@@H]1CCCN1C(=O)C2=C(O)C=C(O)C(=C2)C(C)C OSA$2a58b3e8-3597-4211-9106-25fad33e191343C1 4.2689867 1.30378318 15.9034004 -4.32180023 8.526700020N2 5.13501215 1.8037831816.1257 -4.18610001 7.204199790C3 4.2689867 0.303783208 14.7136002 -3.70740008 9.140399930O4 3.40296125 1.80378318 16.6823997 -4.95580006 9.212200160C5 3.40296125 -0.196216792 13.8009005 -4.48619986 9.829199790C6 5.13501215 -0.196216792 14.5032997 -2.33170009 9.017900470C7 3.40296125 -1.19621682 12.6814003 -3.89289999 10.41170020O8 2.53693581 0.303783208 14.0183001 -5.83459997 9.947699550C9 5.13501215 -1.19621682 13.3765001-1.7184 9.563599590 C10 4.2689867 -1.69621682 12.4770002 -2.52749991 10.29329970 C11 6.0010376 -1.69621682 13.1948996-0.2007 9.508799550 O12 4.2689867 -2.69621682 11.3501997 -1.99769998 10.85869980 C13 6.86706257 -1.19621682 14.2634001 0.472299993 10.37269970 C14 6.0010376 -2.69621682 13.3332996 0.27759999 8.062000270C15 6.04855728 1.39704657 15.2041998 -3.56850004 6.239399910C16 5.23954058 2.79830503 17.3358002 -4.62669992 6.486800190C17 6.71768808 2.14019132 15.8903999 -3.61240005 4.857800010C18 6.25646925 0.41889897 13.8930998 -4.35599995 6.194499970C19 6.21768808 3.00621676 17.3924007 -3.73620009 5.220600130C20 7.20752573 0.109881967 12.9905005 -3.78200006 5.100599770 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650! 4.61954069 2.798305030" 7.13254881 1.679441450# 7.21927881 2.504618170$ 5.63684702 0.3972611730% 6.17018175 -0.1950672420& 6.78408623 3.258393530' 6.0260973 3.595871690( 7.01593494 -0.4797730740) 7.79718065 -0.08170858030* 7.39911652 0.699536979044                  !"#$%&'()*  #OSA$2a58b3e8-3597-4211-9106-25fad33e191343C1 4.2689867 1.30378318 15.9034004 -4.32180023 8.526700020N2 5.13501215 1.8037831816.1257 -4.18610001 7.204199790C3 4.2689867 0.303783208 14.7136002 -3.70740008 9.140399930O4 3.40296125 1.80378318 16.6823997 -4.95580006 9.212200160C5 3.40296125 -0.196216792 13.8009005 -4.48619986 9.829199790C6 5.13501215 -0.196216792 14.5032997 -2.33170009 9.017900470C7 3.40296125 -1.19621682 12.6814003 -3.89289999 10.41170020O8 2.53693581 0.303783208 14.0183001 -5.83459997 9.947699550C9 5.13501215 -1.19621682 13.3765001-1.7184 9.563599590 C10 4.2689867 -1.69621682 12.4770002 -2.52749991 10.29329970 C11 6.0010376 -1.69621682 13.1948996-0.2007 9.508799550 O12 4.2689867 -2.69621682 11.3501997 -1.99769998 10.85869980 C13 6.86706257 -1.19621682 14.2634001 0.472299993 10.37269970 C14 6.0010376 -2.69621682 13.3332996 0.27759999 8.062000270C15 6.04855728 1.39704657 15.2041998 -3.56850004 6.239399910C16 5.23954058 2.79830503 17.3358002 -4.62669992 6.486800190C17 6.71768808 2.14019132 15.8903999 -3.61240005 4.857800010C18 6.25646925 0.41889897 13.8930998 -4.35599995 6.194499970C19 6.21768808 3.00621676 17.3924007 -3.73620009 5.220600130C20 7.20752573 0.109881967 12.9905005 -3.78200006 5.100599770 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650! 4.61954069 2.798305030" 7.13254881 1.679441450# 7.21927881 2.504618170$ 5.63684702 0.3972611730% 6.17018175 -0.1950672420& 6.78408623 3.258393530' 6.0260973 3.595871690( 7.01593494 -0.4797730740) 7.79718065 -0.08170858030* 7.39911652 0.699536979044                   !!""##$$%%&&''(())**+00H7adb64ba-bfbd-4eca-b839-7884d39acc78H7adb64ba-bfbd-4eca-b839-7884d39acc78ڷ=qHwC<@š?5z]YH\Tp.?R??z?R?Rzz? =R??z((?R?z?(?R?Rhigh?ۅlow?=p8ƚ^(?z?z?z?zzzzR?zz?z? =?z?z? =z?z?z?z?zno? yes?(8C  HggTTzzz(zzzəzəzT-? =+?z@8GzBϫ/L ?4@?`?Ŋ_ 2C9 pKi?*2D6 affinity category?BBB category?H0BBB log([brain]:[blood])?wǠHIA category?k`"Hyde pKi estimate?WP-gp category?ƨPPB90 category?9XhERG pIC50?)logP?logS?5T@SڌFФXlz?e?!?e?y|?e?W?É ?G@?/.`Γ?1? ?­?@W?Ӗ{?-?]? ? @ ?\`x%U@ȀV]yy ?@?@?@?@?@?@?@low?high?;` medium?very high?8¸2@fehK??o?1@?o??;/?ϡ-@???ݢf ?`?љB``??Ƀ0 ,?€??1@?o?o@ ?ح-M˔d6j??H??g?ȱ?=?$?!?Bv?σ?A/L?ȱ?Ó?%?a|?x??@`?=pIpO솗X\CC(C)[C@@H]1CCCN1C(=O)C2=C(O)C=C(O)C(=C2)C(C)C sOSA$bbeb8023-431d-486c-b9f8-82a7b82c19d146C1 4.2689867 0.584099948 15.9603996 -4.32350016 8.52919960N2 5.13501215 1.08410001 16.2336006 -4.11509991 7.225900170C3 4.2689867 -0.415900052 14.7639999 -3.71630001 9.137100220O4 3.40296125 1.08410001 16.6989994 -5.01669979 9.201999660C5 3.40296125 -0.915900052 13.8407001 -4.50409985 9.801199910C6 5.13501215 -0.91590005214.5583 -2.33850002 9.034199710C7 3.40296125 -1.9158999912.7149 -3.9177000510.37850O8 2.53693581 -0.415900052 14.0537004 -5.85480022 9.900600430C9 5.13501215 -1.91589999 13.4257002-1.7313 9.574899670 C10 4.2689867 -2.41589999 12.5149002 -2.54999995 10.27960010 C11 6.0010376 -2.41589999 13.2480001 -0.212500006 9.542400360 O12 4.2689867 -3.41589999 11.3818998 -2.02690005 10.83870030 C13 6.86706257 -1.9158999914.3223 0.445300013 10.41059970 C14 6.0010376 -3.41589999 13.3809004 0.285600007 8.101799960C15 5.23954058 2.07862186 15.4468002 -3.27740002 6.308899880C16 6.04855728 0.67736327617.3743 -4.68419981 6.48540020C17 4.49639559 2.74775243 14.0278997 -3.8354001 6.182199950C18 6.21768808 2.28653359 16.1502991 -3.31570005 4.935800080C19 6.71768808 1.42050815 17.6037998 -3.71140003 5.302000050C20 3.54533911 2.43873549 13.1583996 -2.84619999 5.403500080C21 4.70430708 3.72589993 14.0699997 -5.1722002 5.439000130 5.67194796 -0.6059000490 2.86602545 -2.2258999302 -0.7259000540 6.5379734 -2.725899930 3.7320509 -3.725899930 7.17706251 -2.452835560 7.40399837 -1.605899930 6.55706263 -1.37896430 5.38103771 -3.415899990 6.0010376 -4.035900120 6.62103748 -3.415899990 4.66072083 1.856433630! 5.73855734 0.1404275890" 6.55014753 0.3129363360# 5.08605051 2.939342980$ 6.78408623 2.538710360% 6.0260973 2.876188520& 7.13254881 0.9597583410' 7.219278811.7849350( 3.35374856 3.028390650) 2.95568395 2.247144940* 3.73692966 1.849080440+ 5.31075859 3.596994880, 4.83321238 4.332351680- 4.09785557 3.85480499047                  !"#$%&'()*+,-  OSA$bbeb8023-431d-486c-b9f8-82a7b82c19d146C1 4.2689867 0.584099948 15.9603996 -4.32350016 8.52919960N2 5.13501215 1.08410001 16.2336006 -4.11509991 7.225900170C3 4.2689867 -0.415900052 14.7639999 -3.71630001 9.137100220O4 3.40296125 1.08410001 16.6989994 -5.01669979 9.201999660C5 3.40296125 -0.915900052 13.8407001 -4.50409985 9.801199910C6 5.13501215 -0.91590005214.5583 -2.33850002 9.034199710C7 3.40296125 -1.9158999912.7149 -3.9177000510.37850O8 2.53693581 -0.415900052 14.0537004 -5.85480022 9.900600430C9 5.13501215 -1.91589999 13.4257002-1.7313 9.574899670 C10 4.2689867 -2.41589999 12.5149002 -2.54999995 10.27960010 C11 6.0010376 -2.41589999 13.2480001 -0.212500006 9.542400360 O12 4.2689867 -3.41589999 11.3818998 -2.02690005 10.83870030 C13 6.86706257 -1.9158999914.3223 0.445300013 10.41059970 C14 6.0010376 -3.41589999 13.3809004 0.285600007 8.101799960C15 5.23954058 2.07862186 15.4468002 -3.27740002 6.308899880C16 6.04855728 0.67736327617.3743 -4.68419981 6.48540020C17 4.49639559 2.74775243 14.0278997 -3.8354001 6.182199950C18 6.21768808 2.28653359 16.1502991 -3.31570005 4.935800080C19 6.71768808 1.42050815 17.6037998 -3.71140003 5.302000050C20 3.54533911 2.43873549 13.1583996 -2.84619999 5.403500080C21 4.70430708 3.72589993 14.0699997 -5.1722002 5.439000130 5.67194796 -0.6059000490 2.86602545 -2.2258999302 -0.7259000540 6.5379734 -2.725899930 3.7320509 -3.725899930 7.17706251 -2.452835560 7.40399837 -1.605899930 6.55706263 -1.37896430 5.38103771 -3.415899990 6.0010376 -4.035900120 6.62103748 -3.415899990 4.66072083 1.856433630! 5.73855734 0.1404275890" 6.55014753 0.3129363360# 5.08605051 2.939342980$ 6.78408623 2.538710360% 6.0260973 2.876188520& 7.13254881 0.9597583410' 7.219278811.7849350( 3.35374856 3.028390650) 2.95568395 2.247144940* 3.73692966 1.849080440+ 5.31075859 3.596994880, 4.83321238 4.332351680- 4.09785557 3.85480499047                   !!""##$$%%&&''(())**++,,--.00H773020a4-77d8-4c8e-8bb9-3bafc82eb7c6H773020a4-77d8-4c8e-8bb9-3bafc82eb7c6ڷ=qHwC<@&?5z]YH\Tp.?R??R????z?z?z??zz?z?Pz??z???high?Glow?=p8:RI 5?=A:R Compound15g9nM@B F_@?\@F_@`z7ob ?E-.'@?'9?@F`p#`g`?o ?\ [@`gܺ#?b$AuhMKo6d #̀ .`-+?-,?֞@ш?i?[? @؅L@? @9?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?R?z??z?z??R?z?z?z??z?zno?33@yes?ٙ8C  HggPzzzGzGz =RzzPP?zzz-?`+?p8GzBϫ/L ? ?P?\ 2C9 pKi?﬐*2D6 affinity category?BBB category?@0BBB log([brain]:[blood])? UHIA category?k`"Hyde pKi estimate?dxP-gp category?(PPB90 category?V hERG pIC50?zlogP?$logS?SڌFФXlz?_?эj@?_?Ӎ ?{`?Ώ?o2 H?¼- ?@ ?zȯ`?). ??K\`?2`?;?E?K\`?@ ?0@x%U@ȀV]yy ?-t?-t?1?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??K ?`?K ?죙???&?ѐ$b???ɂ@?''nX-??[?2p?R?_`?[?@?ح-M˔d6j_l?i_l?N?X??Ȥ|x?X?\x?Ǔ00?ƴd?j`???p??b??j`@?=pIpO솗XPCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CBr)CC2 OSA$7165c419-e753-453f-82fb-14fa47a1004743C1 4.2689867 0.654999971 15.7854996 -4.36089993 8.548100470N2 5.13501215 1.15499997 15.7952995 -4.58179998 7.218500140C3 4.2689867 -0.344999999 14.6195002-3.7198 9.179599760O4 3.40296125 1.15499997 16.7373009 -4.69560003 9.227000240C5 3.40296125 -0.845000029 13.6955996 -4.47889996 9.875499730C6 5.13501215 -0.84500002914.4431 -2.33859992 9.067099570C7 3.40296125 -1.84500003 12.5987997 -3.86039996 10.47490020O8 2.53693581 -0.344999999 13.8797998 -5.83309984 9.984100340C9 5.13501215 -1.8450000313.3392 -1.69959998 9.630000110 C10 4.2689867 -2.34500003 12.4280996 -2.48959994 10.36639980 C11 6.0010376 -2.34500003 13.1960001 -0.177499995 9.58559990 O12 4.2689867 -3.3450000311.3223 -1.93439996 10.94849970 C13 6.86706257 -1.84500003 14.2957001 0.46329999 10.43459990 C14 6.0010376 -3.3450000313.3223 0.304699987 8.138999940C15 6.0010376 0.654999971 14.5923996 -4.33949995 6.410600190C16 5.13501215 2.15499997 17.0109005 -5.0637002 6.54860020C17 6.86706257 1.15499997 14.9561005 -3.40479994 5.252600190C18 6.0010376 2.65499997 17.3421993 -4.11940002 5.388800140C19 6.86706257 2.15499997 16.1289997 -4.00059986 4.470600130C20 7.73308802 2.65499997 16.4727993 -3.0868001 3.292599920#Br21 7.73308802 3.65499997 17.9733009 -3.85669994 2.28220010 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 5.6025095 0.1800523850! 6.39956617 0.1800524740" 4.9229598 2.737609390# 4.52443123 2.047338010$ 7.07911491 0.5723905560% 7.47764349 1.262661930& 6.39956617 3.129947420' 5.6025095 3.129947660( 7.40399837 1.844999910) 7.94514036 2.072390560* 8.34366894 2.76266193044                  !"#$%&'()*  :OSA$7165c419-e753-453f-82fb-14fa47a1004743C1 4.2689867 0.654999971 15.7854996 -4.36089993 8.548100470N2 5.13501215 1.15499997 15.7952995 -4.58179998 7.218500140C3 4.2689867 -0.344999999 14.6195002-3.7198 9.179599760O4 3.40296125 1.15499997 16.7373009 -4.69560003 9.227000240C5 3.40296125 -0.845000029 13.6955996 -4.47889996 9.875499730C6 5.13501215 -0.84500002914.4431 -2.33859992 9.067099570C7 3.40296125 -1.84500003 12.5987997 -3.86039996 10.47490020O8 2.53693581 -0.344999999 13.8797998 -5.83309984 9.984100340C9 5.13501215 -1.8450000313.3392 -1.69959998 9.630000110 C10 4.2689867 -2.34500003 12.4280996 -2.48959994 10.36639980 C11 6.0010376 -2.34500003 13.1960001 -0.177499995 9.58559990 O12 4.2689867 -3.3450000311.3223 -1.93439996 10.94849970 C13 6.86706257 -1.84500003 14.2957001 0.46329999 10.43459990 C14 6.0010376 -3.3450000313.3223 0.304699987 8.138999940C15 6.0010376 0.654999971 14.5923996 -4.33949995 6.410600190C16 5.13501215 2.15499997 17.0109005 -5.0637002 6.54860020C17 6.86706257 1.15499997 14.9561005 -3.40479994 5.252600190C18 6.0010376 2.65499997 17.3421993 -4.11940002 5.388800140C19 6.86706257 2.15499997 16.1289997 -4.00059986 4.470600130C20 7.73308802 2.65499997 16.4727993 -3.0868001 3.292599920#Br21 7.73308802 3.65499997 17.9733009 -3.85669994 2.28220010 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 5.6025095 0.1800523850! 6.39956617 0.1800524740" 4.9229598 2.737609390# 4.52443123 2.047338010$ 7.07911491 0.5723905560% 7.47764349 1.262661930& 6.39956617 3.129947420' 5.6025095 3.129947660( 7.40399837 1.844999910) 7.94514036 2.072390560* 8.34366894 2.76266193044                   !!""##$$%%&&''(())**+00H2c3b25fe-c94d-4332-9a4b-0ee8f2031983H2c3b25fe-c94d-4332-9a4b-0ee8f2031983ڷ=qHwC<@33@?5z]YH\Tp.??R??z?z?R?z((?녀Qzz?(?zzzhigh?plow?G 8Shc}BӈgSMaM?=A:R Compound16g9nM@B X?f@Xe+i|J?V ?jF|J?2?Q? `ko`n `si`Y?b$AuhMKo6dMԿMb@K@Q@?E@b@r?l@{7T7F_`GHĔ#O??߀@ @?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(zz?R?R?z?z?zno?Gyes?=p8C  Hgg = =G G ᙙ-?+?8GzBϫ/L ?V ?)?Kp 2C9 pKi? *2D6 affinity category?*KBBB category?@0BBB log([brain]:[blood])?@HIA category?k`"Hyde pKi estimate?Қw P-gp category?b@PPB90 category?EhERG pIC50?@logP?TlogS?`SڌFФXlz?{ @??{ @?<?MP@?[`?c@?u@?؀?lS@&?ǚΠ?r?am`?kp`??@a(?u`x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??)h ? ?)h ??͈v?I@?Յ%?͈v?ЃZ(?`@?R??0h?̪ ?J ?dW ?y?ح-M˔d6j[@?p?!@?!@?kĀ?!@?ĀBp?2?`?,?,?oo?ɥ@S?=pIpO솗XVCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC[C@@H](O)C2 HOSA$bf32c811-b9a5-44f4-b21e-61bae8eed64341C1 4.2689867 1.15499997 15.8572998 -4.25489998 8.56350040N2 5.13501215 1.65499997 15.9780998 -4.28219986 7.221300130C3 4.2689867 0.155000001 14.6655998 -3.65079999 9.183500290O4 3.40296125 1.65499997 16.7297001 -4.73360014 9.262399670C5 3.40296125 -0.344999999 13.7432003 -4.44290018 9.843999860C6 5.13501215 -0.344999999 14.4631996 -2.27139997 9.095899580C7 3.40296125 -1.34500003 12.6218996 -3.85940003 10.43280030O8 2.53693581 0.155000001 13.9530001 -5.79510021 9.928400040C9 5.13501215 -1.3450000313.335 -1.66680002 9.648500440 C10 4.2689867 -1.84500003 12.4252996 -2.49029994 10.34910010 C11 6.0010376 -1.8450000313.1615 -0.147300005 9.632499690 O12 4.2689867 -2.84500003 11.2966003-1.9698 10.91909980 C13 6.86706257 -1.34500003 14.2410002 0.498600006 10.50339980 C14 6.0010376 -2.8450000313.29 0.365700006 8.196800230C15 6.0010376 1.15499997 15.4314003 -3.19499993 6.398300170C16 5.13501215 2.65499997 16.6644001 -5.39699984 6.554100040C17 6.86706257 1.65499997 16.5424995-2.6566 5.491399770C18 6.0010376 3.15499997 17.7588997 -4.82889986 5.645199780O19 7.73308802 1.15499997 15.9982996 -1.68509996 4.595799920C20 6.86706257 2.65499997 17.1441994-3.8118 4.687900070 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.40399837 1.965000030$ 6.39956617 3.629947420% 5.6025095 3.629947660& 8.2700243 1.465000030' 7.47764349 2.547338010( 7.07911491 3.23760939042                  !"#$%&'(  OSA$bf32c811-b9a5-44f4-b21e-61bae8eed64341C1 4.2689867 1.15499997 15.8572998 -4.25489998 8.56350040N2 5.13501215 1.65499997 15.9780998 -4.28219986 7.221300130C3 4.2689867 0.155000001 14.6655998 -3.65079999 9.183500290O4 3.40296125 1.65499997 16.7297001 -4.73360014 9.262399670C5 3.40296125 -0.344999999 13.7432003 -4.44290018 9.843999860C6 5.13501215 -0.344999999 14.4631996 -2.27139997 9.095899580C7 3.40296125 -1.34500003 12.6218996 -3.85940003 10.43280030O8 2.53693581 0.155000001 13.9530001 -5.79510021 9.928400040C9 5.13501215 -1.3450000313.335 -1.66680002 9.648500440 C10 4.2689867 -1.84500003 12.4252996 -2.49029994 10.34910010 C11 6.0010376 -1.8450000313.1615 -0.147300005 9.632499690 O12 4.2689867 -2.84500003 11.2966003-1.9698 10.91909980 C13 6.86706257 -1.34500003 14.2410002 0.498600006 10.50339980 C14 6.0010376 -2.8450000313.29 0.365700006 8.196800230C15 6.0010376 1.15499997 15.4314003 -3.19499993 6.398300170C16 5.13501215 2.65499997 16.6644001 -5.39699984 6.554100040C17 6.86706257 1.65499997 16.5424995-2.6566 5.491399770C18 6.0010376 3.15499997 17.7588997 -4.82889986 5.645199780O19 7.73308802 1.15499997 15.9982996 -1.68509996 4.595799920C20 6.86706257 2.65499997 17.1441994-3.8118 4.687900070 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.40399837 1.965000030$ 6.39956617 3.629947420% 5.6025095 3.629947660& 8.2700243 1.465000030' 7.47764349 2.547338010( 7.07911491 3.23760939042                   !!""##$$%%&&''(()00H9d041fd0-533e-4553-ab4f-309069ab935aH9d041fd0-533e-4553-ab4f-309069ab935aڷ=qHwC<@X`?5z]YH\Tp.?R?z?R?z???Sz?S?S?Rzz?S?z?z?zR?zhigh?G low?\)8:٩"NO%3+?=A:R Compound17g9nM@B b?lb}1?F`at@?`J?À1:f%X:?cgʴC@?b$AuhMKo6d`ܽ``7@'K@?m7@`?M`D,?#?rC@}Ԋ}C@YR)V@@?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?R?z?R?z?z?z?z?R?z?R??z??R?z?R?z?zno?yes?ff`8C  Hgg=p=pzGzQ\(-?33@+?33@8GzBϫ/L ?-?q?ڜ 2C9 pKi?*2D6 affinity category?BBB category?x0BBB log([brain]:[blood])?eHIA category?k`"Hyde pKi estimate?8UP-gp category?PPB90 category?/ hERG pIC50?(@logP?:logS?GSڌFФXlz?(?!`?(?1. ?/p@? ?(?#?Iu?΀&??0O@?Ԁ??q??Ԁ?I? @7 @î?0x%U@ȀV]yy ??1?-t?1?-t?1?1?1low?Ehigh? medium?H very high?H 8¸2@fehK??Џ?錟?Џ?F?n@?V?;)Q?n@?? ݠ~n@?v^?Ȥ?+ ?Ȥ?v^?լ?$ћ3@?ح-M˔d6j?5?KB?5?b?????>?InH`?j?|?Ѫ\?&?Ѫ\?|?е?;w@T`?=pIpO솗XRCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)CC#N <OSA$414b4d92-fbf4-4fc9-bbfb-9dba09d4d81e44C1 4.2689867 0.155000001 15.7861004 -4.35769987 8.542499540N2 5.13501215 0.65499997115.8153 -4.53340006 7.206500050C3 4.2689867 -0.845000029 14.6203003 -3.71799994 9.175900460O4 3.40296125 0.654999971 16.7199001 -4.73210001 9.225600240C5 3.40296125 -1.34500003 13.6976995 -4.47840023 9.872300150C6 5.13501215 -1.34500003 14.4426003 -2.3368001 9.064499860C7 3.40296125 -2.34500003 12.6012001 -3.86109996 10.47340010O8 2.53693581 -0.845000029 13.8831997 -5.83239985 9.979700090C9 5.13501215 -2.34500003 13.3388996 -1.69920003 9.629099850 C10 4.2689867 -2.84500003 12.4293003 -2.49029994 10.36610030 C11 6.0010376 -2.84500003 13.1943998 -0.177100003 9.585900310 O12 4.2689867 -3.8450000311.3237 -1.93640006 10.94979950 C13 6.86706257 -2.34500003 14.29300020.4639 10.43620010 C14 6.0010376 -3.84500003 13.3212004 0.306400001 8.139900210C15 6.0010376 0.155000001 14.6290998 -4.24840021 6.387899880C16 5.13501215 1.65499997 17.0361004 -5.00769997 6.540400030C17 6.86706257 0.654999971 15.0235004 -3.27959991 5.268700120C18 6.0010376 2.15499997 17.3980007 -4.02869987 5.419199940C19 6.86706257 1.65499997 16.2019997 -3.86330009 4.486000060C20 7.73308802 2.15499997 16.5764999 -2.91429996 3.345599890C21 7.73308802 3.15499997 17.7168999 -3.47049999 2.599200010N22 7.73308802 4.15500021 18.5970001-3.8994 2.02309990 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340 5.38103771 -3.845000030 6.0010376 -4.465000150 6.62103748 -3.845000030! 5.6025095 -0.31994760" 6.39956617 -0.3199475110# 4.9229598 2.237609390$ 4.52443123 1.547338130% 7.07911491 0.07239057120& 7.47764349 0.7626618740' 6.39956617 2.629947420( 5.6025095 2.629947660) 7.40399837 1.344999910* 7.94514036 1.572390560+ 8.34366894 2.26266193045                 !"#$%&'()*+  OSA$414b4d92-fbf4-4fc9-bbfb-9dba09d4d81e44C1 4.2689867 0.155000001 15.7861004 -4.35769987 8.542499540N2 5.13501215 0.65499997115.8153 -4.53340006 7.206500050C3 4.2689867 -0.845000029 14.6203003 -3.71799994 9.175900460O4 3.40296125 0.654999971 16.7199001 -4.73210001 9.225600240C5 3.40296125 -1.34500003 13.6976995 -4.47840023 9.872300150C6 5.13501215 -1.34500003 14.4426003 -2.3368001 9.064499860C7 3.40296125 -2.34500003 12.6012001 -3.86109996 10.47340010O8 2.53693581 -0.845000029 13.8831997 -5.83239985 9.979700090C9 5.13501215 -2.34500003 13.3388996 -1.69920003 9.629099850 C10 4.2689867 -2.84500003 12.4293003 -2.49029994 10.36610030 C11 6.0010376 -2.84500003 13.1943998 -0.177100003 9.585900310 O12 4.2689867 -3.8450000311.3237 -1.93640006 10.94979950 C13 6.86706257 -2.34500003 14.29300020.4639 10.43620010 C14 6.0010376 -3.84500003 13.3212004 0.306400001 8.139900210C15 6.0010376 0.155000001 14.6290998 -4.24840021 6.387899880C16 5.13501215 1.65499997 17.0361004 -5.00769997 6.540400030C17 6.86706257 0.654999971 15.0235004 -3.27959991 5.268700120C18 6.0010376 2.15499997 17.3980007 -4.02869987 5.419199940C19 6.86706257 1.65499997 16.2019997 -3.86330009 4.486000060C20 7.73308802 2.15499997 16.5764999 -2.91429996 3.345599890C21 7.73308802 3.15499997 17.7168999 -3.47049999 2.599200010N22 7.73308802 4.15500021 18.5970001-3.8994 2.02309990 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340 5.38103771 -3.845000030 6.0010376 -4.465000150 6.62103748 -3.845000030! 5.6025095 -0.31994760" 6.39956617 -0.3199475110# 4.9229598 2.237609390$ 4.52443123 1.547338130% 7.07911491 0.07239057120& 7.47764349 0.7626618740' 6.39956617 2.629947420( 5.6025095 2.629947660) 7.40399837 1.344999910* 7.94514036 1.572390560+ 8.34366894 2.26266193045                 !!""##$$%%&&''(())**++,00Hb85ffca5-46e1-4755-9d0b-7d8e04fe2c83Hb85ffca5-46e1-4755-9d0b-7d8e04fe2c83ڷ=qHwC<@Ġ?5z]YH\Tp.?녀??녀?녀?R?z?z?z?z?zP?R?z?z?@?z?z? =?zhigh?\)low?Q8 I,IQidP8?=A:R Compound18g9nM@B D@?J D@_/3| ?K}z$?Р@|C?n`Ԧ@@ܧ2`?b$AuhMKo6d;r@s݀;r@; $>m ?` 廬?%&@ӛC?Vh7š͹fo7@+?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(zzz?z?z?z?z?Q?z?Q?z?zz?zzzno?yes?€8C  HggzzzzGzG =(?z-?z@+?`8GzBϫ/L ?h@?ϛ?Ӻ. 2C9 pKi?$ *2D6 affinity category?BBB category?=0BBB log([brain]:[blood])? 0 HIA category?k`"Hyde pKi estimate?{@P-gp category?A@PPB90 category?hhERG pIC50?z`logP?dY@logS?4 SڌFФXlz?C@??C@?Ο@?7??f?:@?@F@?W@?T}???*?``??@_ ?E x%U@ȀV]yy ??1?-t?1low?Ehigh? medium?H very high?H 8¸2@fehK??3%?l @?3%?w?ﰀ?Q?=`ߒ?ﰀ?S}S? _ ?a|@? ?{ ?]? ?a|@@g?ح-M˔d6j?Ø??Ø??ԕN?סF?ҀP¿?ԕN?ұ&?,p????s?!x?%?@O< ?=pIpO솗XNCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(Br)CC2 +OSA$f8cecc73-31f1-4891-962b-6e773b55fcbd40C1 4.2689867 1.15499997 15.7037001 -4.26009989 8.538299560N2 5.13501215 1.65499997 15.8036003 -4.24709988 7.194200040C3 4.2689867 0.155000001 14.5474005 -3.62849998 9.196999550O4 3.40296125 1.65499997 16.5655003 -4.79729986 9.206899640C5 3.40296125 -0.344999999 13.6343002 -4.39799976 9.895700450C6 5.13501215 -0.344999999 14.3691998 -2.24580002 9.107399940C7 3.40296125 -1.34500003 12.5466995 -3.78859997 10.52089980O8 2.53693581 0.155000001 13.8200998 -5.75360012 9.981599810C9 5.13501215 -1.34500003 13.2740002 -1.61559999 9.696399690 C10 4.2689867 -1.84500003 12.3744001 -2.41639996 10.43509960 C11 6.0010376 -1.84500003 13.1300001 -0.0929000005 9.676500320 O12 4.2689867 -2.84500003 11.2776003 -1.8701000211.04210 C13 6.86706257 -1.34500003 14.2309999 0.534699976 10.53359990 C14 6.0010376 -2.84500003 13.2533998 0.412200004 8.237600330C15 6.0010376 1.15499997 14.6343002 -3.93939996 6.359600070C16 5.13501215 2.65499997 17.0855007 -4.53439999 6.536200050C17 6.86706257 1.65499997 14.4456997 -5.06739998 5.340300080C18 6.0010376 3.15499997 16.8749008 -5.65689993 5.51529980C19 6.86706257 2.65499997 15.7447004 -5.26240015 4.554999830#Br20 7.73308802 3.1549999715.4937 -6.67910004 3.215100050 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.07911491 1.072390560$ 7.47764349 1.762661930% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.40399837 2.34500003041                  !"#$%&'  OSA$f8cecc73-31f1-4891-962b-6e773b55fcbd40C1 4.2689867 1.15499997 15.7037001 -4.26009989 8.538299560N2 5.13501215 1.65499997 15.8036003 -4.24709988 7.194200040C3 4.2689867 0.155000001 14.5474005 -3.62849998 9.196999550O4 3.40296125 1.65499997 16.5655003 -4.79729986 9.206899640C5 3.40296125 -0.344999999 13.6343002 -4.39799976 9.895700450C6 5.13501215 -0.344999999 14.3691998 -2.24580002 9.107399940C7 3.40296125 -1.34500003 12.5466995 -3.78859997 10.52089980O8 2.53693581 0.155000001 13.8200998 -5.75360012 9.981599810C9 5.13501215 -1.34500003 13.2740002 -1.61559999 9.696399690 C10 4.2689867 -1.84500003 12.3744001 -2.41639996 10.43509960 C11 6.0010376 -1.84500003 13.1300001 -0.0929000005 9.676500320 O12 4.2689867 -2.84500003 11.2776003 -1.8701000211.04210 C13 6.86706257 -1.34500003 14.2309999 0.534699976 10.53359990 C14 6.0010376 -2.84500003 13.2533998 0.412200004 8.237600330C15 6.0010376 1.15499997 14.6343002 -3.93939996 6.359600070C16 5.13501215 2.65499997 17.0855007 -4.53439999 6.536200050C17 6.86706257 1.65499997 14.4456997 -5.06739998 5.340300080C18 6.0010376 3.15499997 16.8749008 -5.65689993 5.51529980C19 6.86706257 2.65499997 15.7447004 -5.26240015 4.554999830#Br20 7.73308802 3.1549999715.4937 -6.67910004 3.215100050 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.07911491 1.072390560$ 7.47764349 1.762661930% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.40399837 2.34500003041                   !!""##$$%%&&''(00H8129eab8-67a0-4eca-a901-b6df08b15b59H8129eab8-67a0-4eca-a901-b6df08b15b59ڷ=qHwC<@?5z]YH\Tp.? =? =? =?? =?z?RR??R?z(?R?z???R?Rhigh?Qlow? @8@癢*QO?=A:R Compound19g9nM@B UY? UYc`'`?ơlM`?5vǴ ? @4I`v~@ydLk4`F(͠Si?b$AuhMKo6dEop@E&m @F`<@?P @x?@aӋ@&lʨ|]s}Z?ܒ @ 6 ?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?R?z?RzR?z??z?z??Rz?z?R?z?R?z?zno? yes?(8C  Hggz?z = =zG?z?z?z?zz€-?z@+?(8GzBϫ/L ??vT?+ 2C9 pKi?*2D6 affinity category?BBB category?`0BBB log([brain]:[blood])?wHIA category?k`"Hyde pKi estimate?yP-gp category?ƨPPB90 category?ThERG pIC50?logP?logS?SڌFФXlz?Co?ѿ?Co?ӻ5?U?0?[77V??`/ ?OKq ?ƯP ??M?C???xI@r?x%U@ȀV]yy ??1??1??1????1?1?????1?1low?Ehigh? medium?H very high?H 8¸2@fehK??+?%@?+?@?[?ݚ?ԝ_?[?J? ?*?;x?/?҅z?̤?N? `?`?ح-M˔d6j1`1?p?1P? ?#?`?#@?`?V?s??`?hLB@@?=pIpO솗XRCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCCC[C@H]2CO OSA$460afd7c-c83c-4cda-a0fb-e5814598672544C1 4.2689867 1.15499997 15.7051001 -3.7644999 8.467100140N2 5.13501215 1.65499997 15.6814003 -3.84890008 7.122099880C3 4.2689867 0.155000001 14.5251999 -3.26659989 9.194700240O4 3.40296125 1.65499997 16.6989002 -4.10419989 9.080100060C5 3.40296125 -0.344999999 13.6906996 -4.14729977 9.85970020C6 5.13501215 -0.34499999914.2444 -1.89820004 9.205300330C7 3.40296125 -1.34500003 12.5797997 -3.66409993 10.55070020O8 2.53693581 0.155000001 13.9770002 -5.48799992 9.847200390C9 5.13501215 -1.34500003 13.1234999 -1.39240003 9.861700060 C10 4.2689867 -1.84500003 12.3058004 -2.30579996 10.56410030 C11 6.0010376 -1.84500003 12.8685999 0.113200001 9.950599670 O12 4.2689867 -2.84500003 11.1898003 -1.88489997 11.23289970 C13 6.86706257 -1.34500003 13.9582996 0.765500009 10.80370040 C14 6.0010376 -2.84500003 12.8906002 0.717899978 8.545299530C15 6.0010376 1.15499997 16.5599003 -4.79090023 6.415599820C16 5.13501215 2.65499997 14.7719002 -3.00500011 6.335100170C17 6.0010376 0.155000001 17.5205002 -5.44259977 7.412199970C18 6.86706257 1.65499997 17.3598003 -4.021800045.35920C19 6.0010376 3.15499997 15.5875998 -2.25189996 5.279600140O20 6.86706257 -0.344999999 16.9922009 -6.70349979 7.828199860C21 6.86706257 2.65499997 16.3939991 -3.25939989 4.449100020 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.46410179 0.8449999690! 4.9229598 3.237609390" 4.52443123 2.547338010# 5.39045668 0.2626619040$ 5.78898525 -0.4276093840% 7.07911491 1.072390560& 7.47764349 1.762661930' 6.39956617 3.629947420( 5.6025095 3.629947660) 7.40399837 -0.03500000010* 7.47764349 2.547338010+ 7.07911491 3.23760939045                  !"#$%&'()*+  OSA$460afd7c-c83c-4cda-a0fb-e5814598672544C1 4.2689867 1.15499997 15.7051001 -3.7644999 8.467100140N2 5.13501215 1.65499997 15.6814003 -3.84890008 7.122099880C3 4.2689867 0.155000001 14.5251999 -3.26659989 9.194700240O4 3.40296125 1.65499997 16.6989002 -4.10419989 9.080100060C5 3.40296125 -0.344999999 13.6906996 -4.14729977 9.85970020C6 5.13501215 -0.34499999914.2444 -1.89820004 9.205300330C7 3.40296125 -1.34500003 12.5797997 -3.66409993 10.55070020O8 2.53693581 0.155000001 13.9770002 -5.48799992 9.847200390C9 5.13501215 -1.34500003 13.1234999 -1.39240003 9.861700060 C10 4.2689867 -1.84500003 12.3058004 -2.30579996 10.56410030 C11 6.0010376 -1.84500003 12.8685999 0.113200001 9.950599670 O12 4.2689867 -2.84500003 11.1898003 -1.88489997 11.23289970 C13 6.86706257 -1.34500003 13.9582996 0.765500009 10.80370040 C14 6.0010376 -2.84500003 12.8906002 0.717899978 8.545299530C15 6.0010376 1.15499997 16.5599003 -4.79090023 6.415599820C16 5.13501215 2.65499997 14.7719002 -3.00500011 6.335100170C17 6.0010376 0.155000001 17.5205002 -5.44259977 7.412199970C18 6.86706257 1.65499997 17.3598003 -4.021800045.35920C19 6.0010376 3.15499997 15.5875998 -2.25189996 5.279600140O20 6.86706257 -0.344999999 16.9922009 -6.70349979 7.828199860C21 6.86706257 2.65499997 16.3939991 -3.25939989 4.449100020 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.46410179 0.8449999690! 4.9229598 3.237609390" 4.52443123 2.547338010# 5.39045668 0.2626619040$ 5.78898525 -0.4276093840% 7.07911491 1.072390560& 7.47764349 1.762661930' 6.39956617 3.629947420( 5.6025095 3.629947660) 7.40399837 -0.03500000010* 7.47764349 2.547338010+ 7.07911491 3.23760939045                   !!""##$$%%&&''(())**++,00Hae06e258-1ca7-4a42-9b03-90515aeccaa3Hae06e258-1ca7-4a42-9b03-90515aeccaa3ڷ=qHwC<@dZ ?5z]YH\Tp.????z?R?z?zz?R?Rz?zRz?R?z?z?z?z?Rhigh?`low?p8sMNCi?=A:R Compound20g9nM@B U!Q`?xU!Q`0@s>Q@Qs 6?, ?;n?(?;n?mx`?mew@$AuhMKo6dŪ#ZŪ#`Y@?}Y\?ΥҖ>^o7@b*őîwőb*c?g֐c@mL?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?R?z?z?z??z?z??z?z?R?z?z?z?z?z?z?z?zno?€yes?z8C  Hgg??z?ۅۅ =Gٙ??Q?Q?Q??(?-?G +?G8GzBϫ/L ?ֶ ?<?J 2C9 pKi? *2D6 affinity category?BBB category?B0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?|PPB90 category?O hERG pIC50?*logP?@logS?iSڌFФXlz?s?~?s?ҹ ?R?^??lU?:`@?́`?m?Q`????Q`?LU?L@?[9x%U@ȀV]yy ??1??1??1????1?-t????low?Ehigh? medium?H very high?H 8¸2@fehK?? ?洲? ???"^@?иz@??l|\@?@ӊ@}?A@?b?b?A@%d%?.O?ح-M˔d6j????`?"?`?"Ÿ?"?"Ÿ?G??@?P??C@??P?C@??C@@R`?=pIpO솗XTCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3(CC2)COC3 OSA$6066d70a-4dbf-491c-b296-7aeeb7b2234c45C1 6.33012724 0.897106767 15.7056999 -4.23939991 8.541000370N2 6.33012724 -0.102893218 15.7909002 -4.24599981 7.19600010C3 5.46410179 1.39710677 14.5485001 -3.61269999 9.202599530O4 7.19615221 1.39710677 16.5818996 -4.75519991 9.208200450C5 5.46410179 2.39710689 13.6351995 -4.38719988 9.895500180C6 4.59807634 0.897106767 14.3697004 -2.22970009 9.121800420C7 4.59807634 2.89710689 12.5466003 -3.78250003 10.52340030O8 6.33012724 2.8971068913.8216 -5.74319983 9.972700120C9 3.7320509 1.39710677 13.2735996 -1.60380006 9.713700290 C10 3.7320509 2.3971068912.3736 -2.40980005 10.44629960 C11 2.86602545 0.897106767 13.1288004 -0.0812000036 9.703499790 O12 2.86602545 2.8971068911.276 -1.86810005 11.05570030 C13 2.86602545 -0.102893218 14.2311001 0.54180002210.56250 C142 1.3971067713.2493 0.432900012 8.267499920C15 7.19615221 -0.602893233 17.0249996 -4.68300009 6.530000210C16 5.46410179 -0.602893233 14.6486998 -3.82209992 6.375299930C17 7.19615221 -1.60289323 16.6842003 -5.81640005 5.554900170C18 5.46410179 -1.60289323 14.2966995 -4.95130014 5.399499890C19 6.33012724 -2.10289311 15.5492001 -5.36450005 4.64029980C20 7.03723383 -2.80999994 15.9870996 -4.35589981 3.568399910C21 5.62302017 -2.80999994 15.2728004 -6.32889986 3.477900030O22 6.33012724 -3.51710677 15.1771002 -5.13920021 2.667399880 4.59807634 0.2771067620 4.59807634 3.517106770 6.33012724 3.517106770 2.86602545 1.517106770 2.86602545 3.517106770 2.24602556 -0.1028932180 2.86602545 -0.7228932380 3.48602533 -0.1028932180 2.30999994 1.934042570 1.46306419 1.707106710 1.69000006 0.860171020! 7.80673313 -0.7105551360" 7.40820456 -0.02028383870# 5.25204945 -0.02028380520$ 4.85352087 -0.7105550770% 7.40820456 -2.185502530& 7.80673313 -1.495231390' 4.85352087 -1.495231390( 5.25204945 -2.185502770) 7.47563982 -3.248406170* 7.47563982 -2.371593710+ 5.18461418 -2.371593710, 5.18461418 -3.24840617047                 !"#$%&'()*+,  OSA$6066d70a-4dbf-491c-b296-7aeeb7b2234c45C1 6.33012724 0.897106767 15.7056999 -4.23939991 8.541000370N2 6.33012724 -0.102893218 15.7909002 -4.24599981 7.19600010C3 5.46410179 1.39710677 14.5485001 -3.61269999 9.202599530O4 7.19615221 1.39710677 16.5818996 -4.75519991 9.208200450C5 5.46410179 2.39710689 13.6351995 -4.38719988 9.895500180C6 4.59807634 0.897106767 14.3697004 -2.22970009 9.121800420C7 4.59807634 2.89710689 12.5466003 -3.78250003 10.52340030O8 6.33012724 2.8971068913.8216 -5.74319983 9.972700120C9 3.7320509 1.39710677 13.2735996 -1.60380006 9.713700290 C10 3.7320509 2.3971068912.3736 -2.40980005 10.44629960 C11 2.86602545 0.897106767 13.1288004 -0.0812000036 9.703499790 O12 2.86602545 2.8971068911.276 -1.86810005 11.05570030 C13 2.86602545 -0.102893218 14.2311001 0.54180002210.56250 C142 1.3971067713.2493 0.432900012 8.267499920C15 7.19615221 -0.602893233 17.0249996 -4.68300009 6.530000210C16 5.46410179 -0.602893233 14.6486998 -3.82209992 6.375299930C17 7.19615221 -1.60289323 16.6842003 -5.81640005 5.554900170C18 5.46410179 -1.60289323 14.2966995 -4.95130014 5.399499890C19 6.33012724 -2.10289311 15.5492001 -5.36450005 4.64029980C20 7.03723383 -2.80999994 15.9870996 -4.35589981 3.568399910C21 5.62302017 -2.80999994 15.2728004 -6.32889986 3.477900030O22 6.33012724 -3.51710677 15.1771002 -5.13920021 2.667399880 4.59807634 0.2771067620 4.59807634 3.517106770 6.33012724 3.517106770 2.86602545 1.517106770 2.86602545 3.517106770 2.24602556 -0.1028932180 2.86602545 -0.7228932380 3.48602533 -0.1028932180 2.30999994 1.934042570 1.46306419 1.707106710 1.69000006 0.860171020! 7.80673313 -0.7105551360" 7.40820456 -0.02028383870# 5.25204945 -0.02028380520$ 4.85352087 -0.7105550770% 7.40820456 -2.185502530& 7.80673313 -1.495231390' 4.85352087 -1.495231390( 5.25204945 -2.185502770) 7.47563982 -3.248406170* 7.47563982 -2.371593710+ 5.18461418 -2.371593710, 5.18461418 -3.24840617047                ! "!#"$#%$&%'&(')(*)+*,+-,.00H7c937e4f-07af-44aa-9894-a05309786352H7c937e4f-07af-44aa-9894-a05309786352ڷ=qHwC<@+?5z]YH\Tp.?? =?????zz?z?z?Q?z?R??Rzzhigh?Glow?\ 8Y(EY.?=A:R Compound21g9nM@B ?8u??8u?E?@0ps0b?x:?`ݫ`M@}Z`???h?1G?1G(?T?T?T?z?T?z?z??z?z??z?z? >?z?z? >z?z?T?T?Tno?Qyes? @8C  Hgg{R?z?zG?z?z(ۅz((z-? +?Q8GzBϫ/L ??"?` 2C9 pKi?z*2D6 affinity category?BBB category?Tɀ0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?L1P-gp category? IPPB90 category?1 hERG pIC50?.logP?Q7logS?;W@SڌFФXlz?"z@?<?"z@?h`?p`?D?j?Ơ?ǣU?Ơ?j?+@?<?`3b@?¤;?ˠx?H`?h`?&?p?p@``?͑@x%U@ȀV]yy ?A?@?@?@?@?@?@low?high?;` medium?very high?8¸2@fehK??W.@?@?W.@?? ?f??(`?A@?A@?(`? 6܎??+޷??U`?̡@??@?W.@?W.@@ @?ح-M˔d6j????Џj??:??͒?& ?͒??ڌ??B?)?G??2?b?T??@?=pIpO솗X\CC(C)COC1CCN(CC1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C>OSA$8703a088-29a1-4117-b087-7b8986745d4e53C1 4.2689867 -0.094999998815.8673 -4.24170017 8.529700280N2 5.13501215 0.405000001 16.0104008-4.204 7.190100190C3 4.2689867 -1.09500003 14.6792002 -3.64179993 9.160699840O4 3.40296125 0.405000001 16.7166996 -4.77540016 9.217200280C5 3.40296125 -1.59500003 13.7641001 -4.43769979 9.826499940C6 5.13501215 -1.59500003 14.4729004 -2.26270008 9.078000070C7 3.40296125 -2.59500003 12.6458998 -3.85809994 10.42570020O8 2.53693581 -1.09500003 13.9773998 -5.7895999 9.906000140C9 5.13501215 -2.59500003 13.3477001 -1.66209996 9.640999790 C10 4.2689867 -3.09500003 12.4455996 -2.4893000110.34690 C11 6.0010376 -3.09500003 13.1704998 -0.142900005 9.630100250 O12 4.2689867 -4.0949997911.3202 -1.9729000310.9270 C13 6.86706257 -2.59500003 14.2442999 0.502200007 10.50870040 C14 6.0010376 -4.0949997913.30480.3759 8.196999550C15 6.0010376 -0.0949999988 15.1995001 -3.28839993 6.376100060C16 5.13501215 1.40499997 16.9846992 -5.07350016 6.516600130C17 6.86706257 0.40500000116.1341 -2.44650006 5.50190020C18 6.0010376 1.90499997 17.8955002 -4.20760012 5.64060020C19 6.86706257 1.40499997 17.0401993 -3.37479997 4.689599990O20 7.73308802 1.90499997 17.8913994 -2.59319997 3.848999980C21 7.73308802 2.90499997 18.8668995 -3.3578999 3.138000010C22 8.59911346 3.40499997 19.6823997 -2.43059993 2.234699960C23 9.46513939 2.90499997 20.8213997 -3.22129989 1.587599990C24 8.59911346 4.40500021 18.7770004 -1.85520005 1.143800020 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790! 6.0010376 -4.714999680" 6.62103748 -4.094999790# 5.6025095 -0.56994760$ 6.39956617 -0.5699474810% 4.9229598 1.987609390& 4.52443123 1.297338130' 7.07911491 -0.1776093990( 7.47764349 0.5126619340) 6.39956617 2.379947420* 5.6025095 2.379947660+ 7.40399837 1.094999910, 7.52103567 3.487609390- 7.1225071 2.797338010. 8.59911346 2.785000090/ 9.15513992 2.3680641700 10.0020752 2.5950000301 9.77513885 3.4419357802 9.21911335 4.4050002103 8.59911346 5.025000104 7.97911358 4.40500021054                ! "#$%&'()*+,-./01234 OSA$8703a088-29a1-4117-b087-7b8986745d4e53C1 4.2689867 -0.094999998815.8673 -4.24170017 8.529700280N2 5.13501215 0.405000001 16.0104008-4.204 7.190100190C3 4.2689867 -1.09500003 14.6792002 -3.64179993 9.160699840O4 3.40296125 0.405000001 16.7166996 -4.77540016 9.217200280C5 3.40296125 -1.59500003 13.7641001 -4.43769979 9.826499940C6 5.13501215 -1.59500003 14.4729004 -2.26270008 9.078000070C7 3.40296125 -2.59500003 12.6458998 -3.85809994 10.42570020O8 2.53693581 -1.09500003 13.9773998 -5.7895999 9.906000140C9 5.13501215 -2.59500003 13.3477001 -1.66209996 9.640999790 C10 4.2689867 -3.09500003 12.4455996 -2.4893000110.34690 C11 6.0010376 -3.09500003 13.1704998 -0.142900005 9.630100250 O12 4.2689867 -4.0949997911.3202 -1.9729000310.9270 C13 6.86706257 -2.59500003 14.2442999 0.502200007 10.50870040 C14 6.0010376 -4.0949997913.30480.3759 8.196999550C15 6.0010376 -0.0949999988 15.1995001 -3.28839993 6.376100060C16 5.13501215 1.40499997 16.9846992 -5.07350016 6.516600130C17 6.86706257 0.40500000116.1341 -2.44650006 5.50190020C18 6.0010376 1.90499997 17.8955002 -4.20760012 5.64060020C19 6.86706257 1.40499997 17.0401993 -3.37479997 4.689599990O20 7.73308802 1.90499997 17.8913994 -2.59319997 3.848999980C21 7.73308802 2.90499997 18.8668995 -3.3578999 3.138000010C22 8.59911346 3.40499997 19.6823997 -2.43059993 2.234699960C23 9.46513939 2.90499997 20.8213997 -3.22129989 1.587599990C24 8.59911346 4.40500021 18.7770004 -1.85520005 1.143800020 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790! 6.0010376 -4.714999680" 6.62103748 -4.094999790# 5.6025095 -0.56994760$ 6.39956617 -0.5699474810% 4.9229598 1.987609390& 4.52443123 1.297338130' 7.07911491 -0.1776093990( 7.47764349 0.5126619340) 6.39956617 2.379947420* 5.6025095 2.379947660+ 7.40399837 1.094999910, 7.52103567 3.487609390- 7.1225071 2.797338010. 8.59911346 2.785000090/ 9.15513992 2.3680641700 10.0020752 2.5950000301 9.77513885 3.4419357802 9.21911335 4.4050002103 8.59911346 5.025000104 7.97911358 4.40500021054               ! !" "##$$%%&&''(())**++,,--..//0011223344500H50e25fe9-4d57-43e3-b308-65d18f20a97fH50e25fe9-4d57-43e3-b308-65d18f20a97fڷ=qHwC<@?5z]YH\Tp.??33@??(??z??T?z?T??z?T?z?zP?z?zz? >?z???high? @low?Q8$$E *l>_?=A:R Compound22g9nM@B KP??@?h@ 4@$@4@?iX`?:)`?)6p&? Rs-`Rs-`zx ?b$AuhMKo6dM@X`u`́ր`9|k2?pdk29|t?Y7@?ҪPx? T`P5L_@_@@8?)`8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?z?z??z?T??T?z?S?T?T?m?녀?m?m?녀?z?T?z?z?zno?pyes?G 8C  HggzzzQ?zۅ?z((zzzzz-?=p+? =8GzBϫ/L ?;?{(?& 2C9 pKi? *2D6 affinity category?BBB category?]`0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?zP-gp category?`PPB90 category? hERG pIC50?logP?G=logS? SڌFФXlz?Jd?Ђ ?7?̣?d?wP@?}D?|^?}D?wP@?In?O`?j@ t?u ?* jŀ?u?!`?SW ?ŀ?ŀ@h`?Xx%U@ȀV]yy ?t?t??\?\?t?t??t?tlow?high? medium?very high?8¸2@fehK??Bf ?~`?д??օ?*?Żl ?Ż?*?./?k?\N?і?ʙ*@?줳@?і?9 ?э`?э`@DX`?ح-M˔d6j?t0?ˣ?PP?Ҩ?~?\<??T??\<?ͧ?Q?N?јX:?l?:??ϙp?Dž??@@?=pIpO솗XVCCCOC1CCN(CC1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C OSA$473c51b5-89a5-4177-a003-298459382cab50C1 4.2689867 -0.0949999988 15.8445997 -4.26819992 8.529999730N2 5.13501215 0.405000001 15.9757004 -4.24380016 7.188799860C3 4.2689867 -1.09500003 14.6639996 -3.65869999 9.165900230O4 3.40296125 0.405000001 16.6984997 -4.79799986 9.214900020C5 3.40296125 -1.59500003 13.7456999 -4.44689989 9.836400030C6 5.13501215 -1.59500003 14.4681997 -2.27800012 9.083200450C7 3.40296125 -2.59500003 12.6349001 -3.85829997 10.44009970O8 2.53693581 -1.09500003 13.9490004 -5.80039978 9.915900230C9 5.13501215 -2.59500003 13.3501997 -1.66830003 9.650699620 C10 4.2689867 -3.09500003 12.4448996 -2.48790002 10.36120030 C11 6.0010376 -3.09500003 13.1848001 -0.147699997 9.639499660 O12 4.2689867 -4.09499979 11.3261995 -1.96229994 10.94600010 C13 6.86706257 -2.59500003 14.2660999 0.489399999 10.51449970 C14 6.0010376 -4.09499979 13.3190002 0.369199991 8.205599780C15 6.0010376 -0.0949999988 15.0896997 -3.41009998 6.365200040C16 5.13501215 1.40499997 17.0114002 -5.04580021 6.523300170C17 6.86706257 0.405000001 15.9492998 -2.51309991 5.46890020C18 6.0010376 1.90499997 17.8453007 -4.126699925.6250C19 6.86706257 1.40499997 16.9207001 -3.38150001 4.666200160O20 7.73308802 1.90499997 17.7021008 -2.550699953.80530C21 7.73308802 2.90499997 18.6228008 -3.26959991 2.982399940C22 8.59911346 3.40499997 18.3628006 -2.93379998 1.512500050C23 8.59911346 4.40500021 19.3477993 -3.70490003 0.6312999730 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790 6.0010376 -4.714999680! 6.62103748 -4.094999790" 5.6025095 -0.56994760# 6.39956617 -0.5699474810$ 4.9229598 1.987609390% 4.52443123 1.297338130& 7.07911491 -0.1776093990' 7.47764349 0.5126619340( 6.39956617 2.379947420) 5.6025095 2.379947660* 7.40399837 1.094999910+ 7.52103567 3.487609390, 7.1225071 2.797338010- 8.81116581 2.822390560. 9.20969391 3.512661930/ 9.21911335 4.4050002100 8.59911346 5.025000101 7.97911358 4.40500021051                 !"#$%&'()*+,-./01 OSA$473c51b5-89a5-4177-a003-298459382cab50C1 4.2689867 -0.0949999988 15.8445997 -4.26819992 8.529999730N2 5.13501215 0.405000001 15.9757004 -4.24380016 7.188799860C3 4.2689867 -1.09500003 14.6639996 -3.65869999 9.165900230O4 3.40296125 0.405000001 16.6984997 -4.79799986 9.214900020C5 3.40296125 -1.59500003 13.7456999 -4.44689989 9.836400030C6 5.13501215 -1.59500003 14.4681997 -2.27800012 9.083200450C7 3.40296125 -2.59500003 12.6349001 -3.85829997 10.44009970O8 2.53693581 -1.09500003 13.9490004 -5.80039978 9.915900230C9 5.13501215 -2.59500003 13.3501997 -1.66830003 9.650699620 C10 4.2689867 -3.09500003 12.4448996 -2.48790002 10.36120030 C11 6.0010376 -3.09500003 13.1848001 -0.147699997 9.639499660 O12 4.2689867 -4.09499979 11.3261995 -1.96229994 10.94600010 C13 6.86706257 -2.59500003 14.2660999 0.489399999 10.51449970 C14 6.0010376 -4.09499979 13.3190002 0.369199991 8.205599780C15 6.0010376 -0.0949999988 15.0896997 -3.41009998 6.365200040C16 5.13501215 1.40499997 17.0114002 -5.04580021 6.523300170C17 6.86706257 0.405000001 15.9492998 -2.51309991 5.46890020C18 6.0010376 1.90499997 17.8453007 -4.126699925.6250C19 6.86706257 1.40499997 16.9207001 -3.38150001 4.666200160O20 7.73308802 1.90499997 17.7021008 -2.550699953.80530C21 7.73308802 2.90499997 18.6228008 -3.26959991 2.982399940C22 8.59911346 3.40499997 18.3628006 -2.93379998 1.512500050C23 8.59911346 4.40500021 19.3477993 -3.70490003 0.6312999730 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790 6.0010376 -4.714999680! 6.62103748 -4.094999790" 5.6025095 -0.56994760# 6.39956617 -0.5699474810$ 4.9229598 1.987609390% 4.52443123 1.297338130& 7.07911491 -0.1776093990' 7.47764349 0.5126619340( 6.39956617 2.379947420) 5.6025095 2.379947660* 7.40399837 1.094999910+ 7.52103567 3.487609390, 7.1225071 2.797338010- 8.81116581 2.822390560. 9.20969391 3.512661930/ 9.21911335 4.4050002100 8.59911346 5.025000101 7.97911358 4.40500021051                ! !""##$$%%&&''(())**++,,--..//0011200H05a5c8be-b5a4-489b-ad83-2cccad2c5943H05a5c8be-b5a4-489b-ad83-2cccad2c5943ڷ=qHwC<@ȴ@?5z]YH\Tp.?Q???Q?Q?`z?`?z?z?zR?P?`R? =?Q??Q?Qhigh?low?޸Q8f+N|qP?=A:R Compound23g9nM@B O;?O;=k`2 @4U \`=`?@=?uQ@?rs?|]^37@?uQ@=ج@$AuhMKo6d p` F`Π?mwFo`?˾%,>`d@iF8>@#Ġ?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?R?z?z?z?R?z?녀?z?z?녀?z?R??R?z?z?z?z?R??z?Rno?G yes?p8C  Hggzzٙٙ@€Q?R?z?z?z?z?R=p?z?R-?+?p8GzBϫ/L ? ?Ή? 2C9 pKi?*2D6 affinity category?BBB category?00BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?`P-gp category?땁 PPB90 category?@hERG pIC50?jlogP? logS?cMSڌFФXlz?t?π?t?t?t?͢8?od?{Y ? ?oA?`??[??@?u???e??@??[@=? x%U@ȀV]yy ?t??t????\?t?t?t?tlow?high? medium?very high?8¸2@fehK???H??7?0?J?րޟ?0?>δ ?l `}?V?v+m? ?Ԡ?S``?v?V@ Ѐ?ح-M˔d6j??$P???? ?HƏl?ŀ?IƏl?,vP?e???h?v?R(??@N ?=pIpO솗XVCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3(CCCO3)CC2 OOSA$15f6aafb-366f-488a-9c6a-23241f7a49f348C1 4.61999989 1.73205078 15.6983995 -4.2512002 8.536700250N2 5.61999989 1.73205078 15.7800999 -4.26140022 7.191400050C3 4.11999989 0.866025388 14.5443001 -3.62010002 9.199700360O4 4.11999989 2.59807611 16.5748005 -4.7677002 9.203000070C5 3.11999989 0.866025388 13.6329002 -4.3902998 9.89980030C6 4.61999989-8.8817842e-01614.3666 -2.23729992 9.112799640C7 2.61999989-1.77635684e-015 12.5474997 -3.78139997 10.52910040O8 2.61999989 1.73205078 13.8184004 -5.74609995 9.983099940C9 4.11999989 -0.866025388 13.2734003 -1.60739994 9.705900190 C10 3.11999989 -0.866025388 12.3755999 -2.40890002 10.44600010 C11 4.61999989 -1.73205078 13.1301003 -0.0847000033 9.688699720 O12 2.61999989 -1.73205078 11.2807999 -1.8631000511.05690 C13 5.61999989 -1.73205078 14.2322998 0.541000009 10.54590030 C14 4.11999989 -2.59807611 13.2525997 0.422899991 8.250599860C15 6.11999989 2.59807611 14.6092997 -3.93000007 6.368000030C16 6.11999989 0.866025388 17.0433998 -4.59810019 6.520999910C17 7.11999989 2.5980761114.3673 -5.0704999 5.373899940C18 7.11999989 0.866025388 16.7856998 -5.73409986 5.525599960C19 7.61999989 1.73205078 15.6477003 -5.33150005 4.580999850O20 8.20778561 2.54106784 16.0179005 -4.15939999 3.849100110C21 8.20778561 0.923033834 15.3978004 -6.46280003 3.562900070C22 9.15884209 2.2320509 16.0659008 -4.45529985 2.443599940C23 9.15884209 1.23205078 15.1255999 -5.67229986 2.253799920 5.23999977-1.04003459e-0150 1.99999988-1.97576407e-01502 1.732050780 4.92999983 -2.2689864602 -1.732050780 5.61999989 -2.352050780 6.23999977 -1.732050780 5.61999989 -1.112050770 3.58306408 -2.288076160 3.80999994 -3.135011910! 4.65693569 -2.908076050" 6.22766161 3.208657030# 5.53739023 2.810128690$ 5.53739023 0.6539729240% 6.22766161 0.2554445860& 7.70260954 2.810128690' 7.01233816 3.208657030( 7.01233816 0.2554445860) 7.70260954 0.6539729240* 7.6708498 0.6130337120+ 8.45996284 0.356635690, 9.77544594 2.167243240- 9.28774738 2.838502410. 9.28774738 0.6255992650/ 9.77544594 1.29685843050                 !"#$%&'()*+,-./  OSA$15f6aafb-366f-488a-9c6a-23241f7a49f348C1 4.61999989 1.73205078 15.6983995 -4.2512002 8.536700250N2 5.61999989 1.73205078 15.7800999 -4.26140022 7.191400050C3 4.11999989 0.866025388 14.5443001 -3.62010002 9.199700360O4 4.11999989 2.59807611 16.5748005 -4.7677002 9.203000070C5 3.11999989 0.866025388 13.6329002 -4.3902998 9.89980030C6 4.61999989-8.8817842e-1614.3666 -2.23729992 9.112799640C7 2.61999989-1.77635684e-15 12.5474997 -3.78139997 10.52910040O8 2.61999989 1.73205078 13.8184004 -5.74609995 9.983099940C9 4.11999989 -0.866025388 13.2734003 -1.60739994 9.705900190 C10 3.11999989 -0.866025388 12.3755999 -2.40890002 10.44600010 C11 4.61999989 -1.73205078 13.1301003 -0.0847000033 9.688699720 O12 2.61999989 -1.73205078 11.2807999 -1.8631000511.05690 C13 5.61999989 -1.73205078 14.2322998 0.541000009 10.54590030 C14 4.11999989 -2.59807611 13.2525997 0.422899991 8.250599860C15 6.11999989 2.59807611 14.6092997 -3.93000007 6.368000030C16 6.11999989 0.866025388 17.0433998 -4.59810019 6.520999910C17 7.11999989 2.5980761114.3673 -5.0704999 5.373899940C18 7.11999989 0.866025388 16.7856998 -5.73409986 5.525599960C19 7.61999989 1.73205078 15.6477003 -5.33150005 4.580999850O20 8.20778561 2.54106784 16.0179005 -4.15939999 3.849100110C21 8.20778561 0.923033834 15.3978004 -6.46280003 3.562900070C22 9.15884209 2.2320509 16.0659008 -4.45529985 2.443599940C23 9.15884209 1.23205078 15.1255999 -5.67229986 2.253799920 5.23999977-1.04003459e-150 1.99999988-1.97576407e-1502 1.732050780 4.92999983 -2.2689864602 -1.732050780 5.61999989 -2.352050780 6.23999977 -1.732050780 5.61999989 -1.112050770 3.58306408 -2.288076160 3.80999994 -3.135011910! 4.65693569 -2.908076050" 6.22766161 3.208657030# 5.53739023 2.810128690$ 5.53739023 0.6539729240% 6.22766161 0.2554445860& 7.70260954 2.810128690' 7.01233816 3.208657030( 7.01233816 0.2554445860) 7.70260954 0.6539729240* 7.6708498 0.6130337120+ 8.45996284 0.356635690, 9.77544594 2.167243240- 9.28774738 2.838502410. 9.28774738 0.6255992650/ 9.77544594 1.29685843050               ! " !#"$#%$&%'&(')(*)+*,+-,.-/.0/100Hd226892d-efb1-4d65-ae85-b6ab0367a367Hd226892d-efb1-4d65-ae85-b6ab0367a367ڷ=qHwC<@`?5z]YH\Tp.??R??R?z?z?zR?z?zR?RzRz?z?z?z?zzR?zzhigh?ff`low?8GFV?=A:R Compound24g9nM@B RG?۷RGvz 3A̮Y6)@]p ̀?e:@`? q`?=? q``r;c@J`:?#@l$AuhMKo6d@ J@ J@`?`@3(`?Edm?Om?vހhxhހ ?4`@hk@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z??z?R?R?R?R??R?R???z?R?T?z?z?z?T?T??R?z?zno?ٙyes?33@8C  Hgg?z@?z@ z@@???Q???R?z@?-?p+?z@8GzBϫ/L ?%?z?+@ 2C9 pKi?ڀ*2D6 affinity category?*KBBB category? 0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?}P-gp category?=pPPB90 category?hhERG pIC50?plogP?@logS?SڌFФXlz??>??D ?0?? 2?8? Y\?̞> ?s ?1?`?N?`?1?;ܥ@u?H@bA?@x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??\@? ?\@?@?Ȇ?˶ ?ъs@Y[?Ȇ? o@? @' ?`?C??C?`?If?p`??`?ح-M˔d6j*y*L`l?d D*}<*)K*@?=pIpO솗X^CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3(CC2)CNC(=O)C3 {OSA$d1810eb8-89da-4a6a-b243-dbbc45a539e748C1 4.61999989 1.73205078 15.7082996 -4.23960018 8.539199830N2 5.61999989 1.73205078 15.7868004 -4.25710011 7.193699840C3 4.11999989 0.866025388 14.5514002 -3.61310005 9.20139980O4 4.11999989 2.59807611 16.5902996 -4.74539995 9.206100460C5 3.11999989 0.866025388 13.6403999 -4.38719988 9.897700310C6 4.61999989-8.8817842e-016 14.3704004 -2.23040009 9.117699620C7 2.61999989-1.77635684e-015 12.5521002 -3.78259993 10.52620030O8 2.61999989 1.73205078 13.8290005 -5.74280024 9.977800370C9 4.11999989 -0.866025388 13.2744999 -1.60469997 9.710100170 C10 3.11999989 -0.866025388 12.3769999 -2.41030002 10.44620040 C11 4.61999989 -1.73205078 13.1274996 -0.0821999982 9.696599960 O12 2.61999989 -1.73205078 11.2797003 -1.86880004 11.05630020 C13 5.61999989 -1.73205078 14.2284002 0.543900013 10.55500030 C14 4.11999989 -2.59807611 13.2482004 0.428900003 8.259599690C15 6.11999989 2.59807611 17.0279007 -4.66779995 6.523200040C16 6.11999989 0.86602538814.6306 -3.87159991 6.37309980C17 7.11999989 2.59807611 16.7035999 -5.79659986 5.537399770C18 7.11999989 0.866025388 14.3261995 -5.00699997 5.388500210C19 7.61999989 1.73205078 15.5825005 -5.351500034.60920C20 8.20778561 2.54106784 16.0344009 -4.16349983 3.742899890C21 8.20778561 0.923033834 15.2853003 -6.43610001 3.558199880N22 9.15884209 2.2320509 15.4176998 -4.38479996 2.427799940C23 9.15884209 1.23205078 14.9927998 -5.65390015 2.294800040O24 9.96785831 0.644265532 14.4537001 -6.10620022 1.307000040 5.23999977-1.04003459e-0150 1.99999988-1.97576407e-01502 1.732050780 4.92999983 -2.2689864602 -1.732050780 5.61999989 -2.352050780 6.23999977 -1.732050780 5.61999989 -1.112050770 3.58306408 -2.288076160! 3.80999994 -3.135011910" 4.65693569 -2.908076050# 6.22766161 3.208657030$ 5.53739023 2.810128690% 5.53739023 0.6539729240& 6.22766161 0.2554445860' 7.70260954 2.810128690( 7.01233816 3.208657030) 7.01233816 0.2554445860* 7.70260954 0.6539729240+ 8.45996284 3.107465980, 7.6708498 2.851068020- 7.6708498 0.6130337120. 8.45996284 0.356635690/ 9.66043186 2.59647775050                ! "#$%&'()*+,-./  OSA$d1810eb8-89da-4a6a-b243-dbbc45a539e748C1 4.61999989 1.73205078 15.7082996 -4.23960018 8.539199830N2 5.61999989 1.73205078 15.7868004 -4.25710011 7.193699840C3 4.11999989 0.866025388 14.5514002 -3.61310005 9.20139980O4 4.11999989 2.59807611 16.5902996 -4.74539995 9.206100460C5 3.11999989 0.866025388 13.6403999 -4.38719988 9.897700310C6 4.61999989-8.8817842e-16 14.3704004 -2.23040009 9.117699620C7 2.61999989-1.77635684e-15 12.5521002 -3.78259993 10.52620030O8 2.61999989 1.73205078 13.8290005 -5.74280024 9.977800370C9 4.11999989 -0.866025388 13.2744999 -1.60469997 9.710100170 C10 3.11999989 -0.866025388 12.3769999 -2.41030002 10.44620040 C11 4.61999989 -1.73205078 13.1274996 -0.0821999982 9.696599960 O12 2.61999989 -1.73205078 11.2797003 -1.86880004 11.05630020 C13 5.61999989 -1.73205078 14.2284002 0.543900013 10.55500030 C14 4.11999989 -2.59807611 13.2482004 0.428900003 8.259599690C15 6.11999989 2.59807611 17.0279007 -4.66779995 6.523200040C16 6.11999989 0.86602538814.6306 -3.87159991 6.37309980C17 7.11999989 2.59807611 16.7035999 -5.79659986 5.537399770C18 7.11999989 0.866025388 14.3261995 -5.00699997 5.388500210C19 7.61999989 1.73205078 15.5825005 -5.351500034.60920C20 8.20778561 2.54106784 16.0344009 -4.16349983 3.742899890C21 8.20778561 0.923033834 15.2853003 -6.43610001 3.558199880N22 9.15884209 2.2320509 15.4176998 -4.38479996 2.427799940C23 9.15884209 1.23205078 14.9927998 -5.65390015 2.294800040O24 9.96785831 0.644265532 14.4537001 -6.10620022 1.307000040 5.23999977-1.04003459e-150 1.99999988-1.97576407e-1502 1.732050780 4.92999983 -2.2689864602 -1.732050780 5.61999989 -2.352050780 6.23999977 -1.732050780 5.61999989 -1.112050770 3.58306408 -2.288076160! 3.80999994 -3.135011910" 4.65693569 -2.908076050# 6.22766161 3.208657030$ 5.53739023 2.810128690% 5.53739023 0.6539729240& 6.22766161 0.2554445860' 7.70260954 2.810128690( 7.01233816 3.208657030) 7.01233816 0.2554445860* 7.70260954 0.6539729240+ 8.45996284 3.107465980, 7.6708498 2.851068020- 7.6708498 0.6130337120. 8.45996284 0.356635690/ 9.66043186 2.59647775050              ! " !# "$#%$&%'&(')(*)+*,+-,.-/.0/100Ha86ea94c-13a8-4be4-82a3-13ebbfbd531fHa86ea94c-13a8-4be4-82a3-13ebbfbd531fڷ=qHwC<@:^@?5z]YH\Tp.?z??z?z?R?zzz?zzz?(zzzzRzhigh?Qlow? @8}7KU~[7?=A:R Compound25g9nM@B ?@v ?a?@v b[`ˍ?t _)?Gy@OO ?@f 3zz 3%@(i?;```O?b$AuhMKo6dҮIa+/J` ?O+/┑?Bȣz@?d?qD@Sr@ϕr@SҦ;cvvv?4?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?z?R?z?R?z?R?z??z??R?z?z?z??z?z?Rno?=pyes?ۅ8C  HggRz\)z\)p޸R?z?zR?z?zp-? +?Q8GzBϫ/L ?~?A ? 2C9 pKi?*2D6 affinity category?--@BBB category?Tɀ0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?НP-gp category?;`PPB90 category?`AhERG pIC50?'@logP?logS?àSڌFФXlz??~e??t6?2@?@?Â`'@?Ew`?w?q@a`?Ɲ?Z?bB?В٠?bB?Z? ?J ?r$?r$?r$@i?$Cx%U@ȀV]yy ܀X*X*X*X*X*X*\low? high? medium?䴵 very high? 8¸2@fehK??֢?`?֢? ? `?2`?ч? `? .y?|@n@?Љ ?f?K`?f?Љ ?Q\`?މ=???@??ح-M˔d6jN?iN?ԅ0?`?v?<?`?<,??NT??f?օ\?f??&T ?D???@@?=pIpO솗XdCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)C(=O)C(F)(F)F OSA$adc5d294-218f-445b-9144-e0844f5cebdb45C1 4.2689867 0.15500000115.8975 -4.3137002 8.517200470N2 5.13501215 0.65499997115.9319 -4.51310015 7.184599880C3 4.2689867 -0.845000029 14.7110996 -3.70160007 9.139800070O4 3.40296125 0.654999971 16.8437004 -4.64370012 9.206000330C5 3.40296125 -1.34500003 13.8043003 -4.48260021 9.833999630C6 5.13501215 -1.34500003 14.4982004 -2.32620001 9.020400050C7 3.40296125 -2.34500003 12.6879997 -3.8914001 10.42500020O8 2.53693581 -0.845000029 14.0242996 -5.83080006 9.949399950C9 5.13501215 -2.34500003 13.3744001 -1.71500003 9.574700360 C10 4.2689867 -2.84500003 12.4809999 -2.5260999210.30970 C11 6.0010376 -2.8450000313.1903 -0.197400004 9.522800450 O12 4.2689867 -3.84500003 11.3575001 -1.9986000110.88340 C13 6.86706257 -2.34500003 14.2596998 0.475699991 10.38570020 C14 6.0010376 -3.84500003 13.3247995 0.283499986 8.076600070C15 6.0010376 0.155000001 15.0391998 -3.76160002 6.291900160C16 5.13501215 1.65499997 16.8670998 -5.48199987 6.596600060C17 6.86706257 0.654999971 15.8830004 -3.08200002 5.208799840C18 6.0010376 2.15499997 17.6863003 -4.77909994 5.509500030C19 6.86706257 1.6549999716.7402 -4.13369989 4.500899790C20 7.73308802 2.15499997 17.5464993 -3.47390008 3.411900040O21 8.59911346 1.65499997 17.7604008 -2.28620005 3.454299930C22 7.73308802 3.15499997 18.0858994 -4.29650021 2.270200010 F23 6.73308802 3.15499997 18.7950001 -3.46860003 1.393300060 F24 7.73308802 4.15500021 18.9391994 -5.28569984 2.770400050 F25 8.73308849 3.15499997 17.0240002 -4.89860011.58690 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340! 5.38103771 -3.845000030" 6.0010376 -4.465000150# 6.62103748 -3.845000030$ 5.6025095 -0.31994760% 6.39956617 -0.3199475110& 4.9229598 2.237609390' 4.52443123 1.547338130( 7.07911491 0.07239057120) 7.47764349 0.7626618740* 6.39956617 2.629947420+ 5.6025095 2.629947660, 7.40399837 1.34499991046               ! " #$%&'()*+,  ?OSA$adc5d294-218f-445b-9144-e0844f5cebdb45C1 4.2689867 0.15500000115.8975 -4.3137002 8.517200470N2 5.13501215 0.65499997115.9319 -4.51310015 7.184599880C3 4.2689867 -0.845000029 14.7110996 -3.70160007 9.139800070O4 3.40296125 0.654999971 16.8437004 -4.64370012 9.206000330C5 3.40296125 -1.34500003 13.8043003 -4.48260021 9.833999630C6 5.13501215 -1.34500003 14.4982004 -2.32620001 9.020400050C7 3.40296125 -2.34500003 12.6879997 -3.8914001 10.42500020O8 2.53693581 -0.845000029 14.0242996 -5.83080006 9.949399950C9 5.13501215 -2.34500003 13.3744001 -1.71500003 9.574700360 C10 4.2689867 -2.84500003 12.4809999 -2.5260999210.30970 C11 6.0010376 -2.8450000313.1903 -0.197400004 9.522800450 O12 4.2689867 -3.84500003 11.3575001 -1.9986000110.88340 C13 6.86706257 -2.34500003 14.2596998 0.475699991 10.38570020 C14 6.0010376 -3.84500003 13.3247995 0.283499986 8.076600070C15 6.0010376 0.155000001 15.0391998 -3.76160002 6.291900160C16 5.13501215 1.65499997 16.8670998 -5.48199987 6.596600060C17 6.86706257 0.654999971 15.8830004 -3.08200002 5.208799840C18 6.0010376 2.15499997 17.6863003 -4.77909994 5.509500030C19 6.86706257 1.6549999716.7402 -4.13369989 4.500899790C20 7.73308802 2.15499997 17.5464993 -3.47390008 3.411900040O21 8.59911346 1.65499997 17.7604008 -2.28620005 3.454299930C22 7.73308802 3.15499997 18.0858994 -4.29650021 2.270200010 F23 6.73308802 3.15499997 18.7950001 -3.46860003 1.393300060 F24 7.73308802 4.15500021 18.9391994 -5.28569984 2.770400050 F25 8.73308849 3.15499997 17.0240002 -4.89860011.58690 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340! 5.38103771 -3.845000030" 6.0010376 -4.465000150# 6.62103748 -3.845000030$ 5.6025095 -0.31994760% 6.39956617 -0.3199475110& 4.9229598 2.237609390' 4.52443123 1.547338130( 7.07911491 0.07239057120) 7.47764349 0.7626618740* 6.39956617 2.629947420+ 5.6025095 2.629947660, 7.40399837 1.34499991046              ! !" "# #$$%%&&''(())**++,,-00H44d83a05-59ad-46e8-95e0-6c5ebf2c468bH44d83a05-59ad-46e8-95e0-6c5ebf2c468bڷ=qHwC<@ ?5z]YH\Tp.?z?z?z?z?R?z?zR?z?zz?zz?z?z??z?z?zz?z?z?z?zhigh?=plow?G8r٭IQ`d7To ?=A:R Compound26g9nM@B i1? i107s?0z2?w?E%@"`"k`$AuhMKo6dG`(KG`g@p?'Y?V9 ??0؀fD؀N?u?0 VԠ@ t?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(??z??z?z?z??P?z??z?P?z?z?z??zno?ۅyes?=p8C  HggRRz@z@z@z@Rz@ə?z@?z@Rz@ə?z@?z@?z@-? =+?Q8GzBϫ/L ?Ct?@?m 2C9 pKi?Š*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?C. P-gp category?+PPB90 category?zhERG pIC50?logP?elogS?vSڌFФXlz??F??җ`?@?A?cT?4u?- O ?::??{D ?ƕ?{D ?fh?)`??`?[@? x%U@ȀV]yy n| n| n| HڠHڠn| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??1? ?1?-Ā?Ɇ?^?ҷM?Ɇ?0q ر?Yd?o7?*, ?`?*, ??D ?o7?0`?MK???ح-M˔d6j?????)P?:@??)P???@?U?7?8H?7?`??@??@@?=pIpO솗X\CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(C2)C(=O)N3CCC3 OSA$42bcb701-601d-4e0d-855d-921e684e8b0245C1 4.2689867 0.0943398252 15.8781996 -4.35239983 8.560600280N2 5.13501215 0.594339848 16.0177002-4.3908 7.220499990C3 4.2689867 -0.905660152 14.6857004 -3.72860003 9.159399990O4 3.40296125 0.594339848 16.7346992 -4.83710003 9.274900440C5 3.40296125 -1.40566015 13.7671003 -4.49790001 9.85120010C6 5.13501215 -1.40566015 14.4790001 -2.35409999 9.019900320C7 3.40296125 -2.40566015 12.6449003 -3.89569998 10.41950040O8 2.53693581 -0.905660152 13.9809999 -5.8453002 9.986499790C9 5.13501215 -2.40566015 13.3499002 -1.73239994 9.551300050 C10 4.2689867 -2.90566015 12.4441996 -2.5313000710.28440 C11 6.0010376 -2.90566015 13.1717997 -0.215100005 9.477899550 O12 4.2689867 -3.90566015 11.3148003 -1.99300003 10.83619980 C13 6.86706257 -2.40566015 14.2390003 0.465700001 10.33730030 C14 6.0010376 -3.90566015 13.3157997 0.245800003 8.026100160C15 6.10093784 0.335520774 15.3058996 -3.82389998 6.065199850C16 5.39383078 1.56026566 16.9521999 -5.01270008 6.270500180C17 6.35975695 1.30144656 15.8130999 -5.01319981 5.237800120C18 7.22578239 1.80144656 16.2490005 -4.65290022 3.841000080O19 8.09180737 1.30144656 17.0261002 -3.73839998 3.66510010N20 7.22578239 2.80144668 15.7756004 -5.34700012 2.787100080C21 7.93288898 3.5085535 14.8767996 -6.49469995 2.592600110C22 6.51867533 3.5085535 15.9252005 -5.28599977 1.325399990C23 7.22578239 4.2156601 15.6300001 -6.79449987 1.289199950 5.67194796 -1.095660090 2.86602545 -2.715660102 -1.215660210 6.5379734 -3.21566010 3.7320509 -4.21566010 7.17706251 -2.942595720 7.40399837 -2.095659970 6.55706263 -1.868724470 5.38103771 -3.905660150 6.0010376 -4.525660040! 6.62103748 -3.905660150" 5.94047022 -0.2633532290# 6.69981194 0.1750529260$ 5.5542984 2.159139630% 4.79495668 1.720733280& 6.27883053 1.916142340' 8.37129498 3.070147280( 8.37129498 3.946959730) 6.08026934 3.946959730* 6.08026934 3.070147280+ 7.66418886 4.654066090, 6.7873764 4.65406656047                 !"#$%&'()*+,  OSA$42bcb701-601d-4e0d-855d-921e684e8b0245C1 4.2689867 0.0943398252 15.8781996 -4.35239983 8.560600280N2 5.13501215 0.594339848 16.0177002-4.3908 7.220499990C3 4.2689867 -0.905660152 14.6857004 -3.72860003 9.159399990O4 3.40296125 0.594339848 16.7346992 -4.83710003 9.274900440C5 3.40296125 -1.40566015 13.7671003 -4.49790001 9.85120010C6 5.13501215 -1.40566015 14.4790001 -2.35409999 9.019900320C7 3.40296125 -2.40566015 12.6449003 -3.89569998 10.41950040O8 2.53693581 -0.905660152 13.9809999 -5.8453002 9.986499790C9 5.13501215 -2.40566015 13.3499002 -1.73239994 9.551300050 C10 4.2689867 -2.90566015 12.4441996 -2.5313000710.28440 C11 6.0010376 -2.90566015 13.1717997 -0.215100005 9.477899550 O12 4.2689867 -3.90566015 11.3148003 -1.99300003 10.83619980 C13 6.86706257 -2.40566015 14.2390003 0.465700001 10.33730030 C14 6.0010376 -3.90566015 13.3157997 0.245800003 8.026100160C15 6.10093784 0.335520774 15.3058996 -3.82389998 6.065199850C16 5.39383078 1.56026566 16.9521999 -5.01270008 6.270500180C17 6.35975695 1.30144656 15.8130999 -5.01319981 5.237800120C18 7.22578239 1.80144656 16.2490005 -4.65290022 3.841000080O19 8.09180737 1.30144656 17.0261002 -3.73839998 3.66510010N20 7.22578239 2.80144668 15.7756004 -5.34700012 2.787100080C21 7.93288898 3.5085535 14.8767996 -6.49469995 2.592600110C22 6.51867533 3.5085535 15.9252005 -5.28599977 1.325399990C23 7.22578239 4.2156601 15.6300001 -6.79449987 1.289199950 5.67194796 -1.095660090 2.86602545 -2.715660102 -1.215660210 6.5379734 -3.21566010 3.7320509 -4.21566010 7.17706251 -2.942595720 7.40399837 -2.095659970 6.55706263 -1.868724470 5.38103771 -3.905660150 6.0010376 -4.525660040! 6.62103748 -3.905660150" 5.94047022 -0.2633532290# 6.69981194 0.1750529260$ 5.5542984 2.159139630% 4.79495668 1.720733280& 6.27883053 1.916142340' 8.37129498 3.070147280( 8.37129498 3.946959730) 6.08026934 3.946959730* 6.08026934 3.070147280+ 7.66418886 4.654066090, 6.7873764 4.65406656047               ! " !#"$#%$&%'&(')(*)+*,+-,.00H396a22c9-2a0e-4473-95ac-0f52395b9d89H396a22c9-2a0e-4473-95ac-0f52395b9d89ڷ=qHwC<@k ?5z]YH\Tp.?z?z?z?zzzzzzR?@RzzzzRhigh?33@low?ff`8Y0l|L݄1<#o?=A:R Compound27g9nM@B F-|@?4F-|@e_V@@`?(^R@?y p@ ?`Yy@w|?t?``?b$AuhMKo6dſ`ֹNſ`뀗-T? M@-.?ӊ`?veN@1`K`jѪ@foހ@h7 ?8d+@]/{?ݝ+?@-?e8:J[&A61.>(zzzPPzz?zzz?z?zzzzzzz?zzno?z@yes? =8C  HggzzzzGzGz =Rzzzzz?zz-?`+?p8GzBϫ/L ?;?{?͋ 2C9 pKi?ƕ`*2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?< HIA category?k`"Hyde pKi estimate?G P-gp category?CPPB90 category?hERG pIC50?logP?} logS?SڌFФXlz?q?ђ`?q?Ӓ5?7?αZ ?G??;.`0R? ?3^?f?^?€??̲[`?=l?U@@?`x%U@ȀV]yy ?-t?-t?1?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??m ?M?m ?Ǡ?\܀?X`?# b?\܀?O.@?ݠ^J@??2f?B`?qZ ?@?ns?c@M@?ح-M˔d6j?`?ܜ?`???܉?Yt?QF?Yt?d@?ŕ?G@?<??ޖ???G@@7w?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC[C@@H](CF)C2 OSA$f6efff2c-2259-49c7-b773-6a6454793adb43C1 4.2689867 1.15499997 15.8135996 -4.3059001 8.554400440N2 5.13501215 1.65499997 15.9055004 -4.3671999 7.211200240C3 4.2689867 0.155000001 14.6375999 -3.68169999 9.18439960O4 3.40296125 1.65499997 16.6991997 -4.77050018 9.246199610C5 3.40296125 -0.344999999 13.7117996 -4.45720005 9.859600070C6 5.13501215 -0.344999999 14.4534998 -2.30010009 9.091300010C7 3.40296125 -1.34500003 12.6054001 -3.85470009 10.45779990O8 2.53693581 0.155000001 13.9035997 -5.81160021 9.949299810C9 5.13501215 -1.34500003 13.3401003-1.6767 9.652999880 C10 4.2689867 -1.84500003 12.4271002 -2.48340011 10.36849980 C11 6.0010376 -1.84500003 13.1878004 -0.155000001 9.630499840 O12 4.2689867 -2.84500003 11.3122997 -1.94410002 10.94820020 C13 6.86706257 -1.34500003 14.2763996 0.479699999 10.49820040 C14 6.0010376 -2.84500003 13.3228998 0.349799991 8.192399980C15 6.0010376 1.15499997 14.9359999 -3.66230011 6.361499790C16 5.13501215 2.65499997 16.9810009 -5.13500023 6.568600180C17 6.86706257 1.65499997 15.6993999 -2.76979995 5.378099920C18 6.0010376 3.15499997 17.7168007 -4.22249985 5.582300190C19 7.73308802 1.15499997 14.7138996 -2.13150001 4.396999840C20 6.86706257 2.65499997 16.7119007 -3.61829996 4.605599880 F21 8.59911346 1.6549999715.4122 -1.32099998 3.495500090 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.33455992 0.68005240( 8.13161659 0.68005240) 7.47764349 2.547338010* 7.07911491 3.23760939044                  !"#$%&'()*  ?OSA$f6efff2c-2259-49c7-b773-6a6454793adb43C1 4.2689867 1.15499997 15.8135996 -4.3059001 8.554400440N2 5.13501215 1.65499997 15.9055004 -4.3671999 7.211200240C3 4.2689867 0.155000001 14.6375999 -3.68169999 9.18439960O4 3.40296125 1.65499997 16.6991997 -4.77050018 9.246199610C5 3.40296125 -0.344999999 13.7117996 -4.45720005 9.859600070C6 5.13501215 -0.344999999 14.4534998 -2.30010009 9.091300010C7 3.40296125 -1.34500003 12.6054001 -3.85470009 10.45779990O8 2.53693581 0.155000001 13.9035997 -5.81160021 9.949299810C9 5.13501215 -1.34500003 13.3401003-1.6767 9.652999880 C10 4.2689867 -1.84500003 12.4271002 -2.48340011 10.36849980 C11 6.0010376 -1.84500003 13.1878004 -0.155000001 9.630499840 O12 4.2689867 -2.84500003 11.3122997 -1.94410002 10.94820020 C13 6.86706257 -1.34500003 14.2763996 0.479699999 10.49820040 C14 6.0010376 -2.84500003 13.3228998 0.349799991 8.192399980C15 6.0010376 1.15499997 14.9359999 -3.66230011 6.361499790C16 5.13501215 2.65499997 16.9810009 -5.13500023 6.568600180C17 6.86706257 1.65499997 15.6993999 -2.76979995 5.378099920C18 6.0010376 3.15499997 17.7168007 -4.22249985 5.582300190C19 7.73308802 1.15499997 14.7138996 -2.13150001 4.396999840C20 6.86706257 2.65499997 16.7119007 -3.61829996 4.605599880 F21 8.59911346 1.6549999715.4122 -1.32099998 3.495500090 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.33455992 0.68005240( 8.13161659 0.68005240) 7.47764349 2.547338010* 7.07911491 3.23760939044                   !!""##$$%%&&''(())**+00H1bd6fa1e-130d-4dbd-95d1-a831733ae7d1H1bd6fa1e-130d-4dbd-95d1-a831733ae7d1ڷ=qHwC<@f`?5z]YH\Tp.?R?R?R???R?z?z?R? =zQ?R?R?R??z?z?zhigh?zlow?€8-a6JAnoq?=A:R Compound28g9nM@B ?( ?-?( ^>@l?T .=? ޒ@QȠ?H`'L`L`'?d? ??&@ 55?b$AuhMKo6dku`kg+F ?l`+㑏?)`ģӠk*?R@43C?34`Kx?? ?&@?&@@ހ?8d+@]/{?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z??z?R?T?z?z?z?T?z?z?z?z??no?z@yes?`8C  Hgg?zz?zz?zzz33@?zz33@Q?z?zz?z?zQRR@?z?z-?33@+?33@8GzBϫ/L ?vn@?h?\ 2C9 pKi?`*2D6 affinity category?BBB category?x0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?$P-gp category?xPPB90 category?5?hERG pIC50?SlogP?@logS?ESڌFФXlz?s? ?s?Ӎn?ZV??1? X@?5 _?& m?A?H??v??H?̤e?֡"?ڲ.@?¼?u@?@te ? x%U@ȀV]yy ??????????1?1?1?1?1low?Ehigh? medium?H very high?H 8¸2@fehK??d?蒒?d?G ?ť?㮟?ѳݫ ?ť? lr?? pT?/ ?B@?`?B@?/ ?P ?E@? ]?3?3@}?ح-M˔d6j@i@?0?L?Ûd?lYt?L?l)\?oz0??P?U(?ܰ?U(?P? @@?=pIpO솗XZCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)OCCN(C)COSA$886ee31f-fe0d-4404-a999-48a369767f1855C1 4.2689867 -0.34499999916.0084 -4.31209993 8.477399830N2 5.13501215 0.155000001 16.1674004 -4.26879978 7.139699940C3 4.2689867 -1.34500003 14.8133001 -3.71390009 9.096799850O4 3.40296125 0.155000001 16.8491993 -4.84919977 9.172599790C5 3.40296125 -1.84500003 13.9076004 -4.5072999 9.778300290C6 5.13501215 -1.84500003 14.5909004 -2.33920002 8.987199780C7 3.40296125 -2.84500003 12.7827997 -3.92930007 10.36639980O8 2.53693581 -1.34500003 14.1370001 -5.85470009 9.88420010C9 5.13501215 -2.84500003 13.4587002 -1.74100006 9.538599970 C10 4.2689867 -3.34500003 12.5664997 -2.56469989 10.26080040 C11 6.0010376 -3.34500003 13.2636995 -0.224399999 9.498000140 O12 4.2689867 -4.34499979 11.4350996 -2.05029988 10.83100030 C13 6.86706257 -2.84500003 14.3218002 0.449400008 10.37380030 C14 6.0010376 -4.34499979 13.4047003 0.269499987 8.056799890C15 6.0010376 -0.344999999 15.3266001 -3.39129996 6.314099790C16 5.13501215 1.15499997 17.1888008 -5.0935998 6.480100150C17 6.86706257 0.155000001 16.2336998 -2.50839996 5.451099870C18 6.0010376 1.6549999718.0709 -4.1880002 5.615099910C19 6.86706257 1.15499997 17.1912994 -3.39540005 4.651999950O20 7.73308802 1.65499997 18.0174007 -2.57649994 3.82170010C21 7.73308802 2.65499997 19.0182991 -3.30049992 3.103399990C22 8.59911346 3.15499997 19.8794994 -2.32189989 2.302400110N23 8.59911346 4.15500021 20.8861008 -3.06879997 1.536499980C24 7.73308802 4.65500021 20.2131004 -3.99909997 0.6201000210C25 9.46513939 4.65500021 21.7092991 -2.12949991 0.7631999850 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850 6.55706263 -2.308064460! 5.38103771 -4.344999790" 6.0010376 -4.964999680# 6.62103748 -4.344999790$ 5.6025095 -0.81994760% 6.39956617 -0.8199474810& 4.9229598 1.737609390' 4.52443123 1.047338130( 7.07911491 -0.4276093840) 7.47764349 0.2626619040* 6.39956617 2.129947420+ 5.6025095 2.129947660, 7.40399837 0.8449999690- 7.52103567 3.237609390. 7.1225071 2.547338010/ 8.81116581 2.5723905600 9.20969391 3.2626619301 8.04308796 5.1919360202 7.19615221 4.9650001503 7.42308807 4.118064404 9.77513885 4.118064405 10.0020752 4.9650001506 9.15513992 5.19193602056               ! " #$%&'()*+,-./0123456 UOSA$886ee31f-fe0d-4404-a999-48a369767f1855C1 4.2689867 -0.34499999916.0084 -4.31209993 8.477399830N2 5.13501215 0.155000001 16.1674004 -4.26879978 7.139699940C3 4.2689867 -1.34500003 14.8133001 -3.71390009 9.096799850O4 3.40296125 0.155000001 16.8491993 -4.84919977 9.172599790C5 3.40296125 -1.84500003 13.9076004 -4.5072999 9.778300290C6 5.13501215 -1.84500003 14.5909004 -2.33920002 8.987199780C7 3.40296125 -2.84500003 12.7827997 -3.92930007 10.36639980O8 2.53693581 -1.34500003 14.1370001 -5.85470009 9.88420010C9 5.13501215 -2.84500003 13.4587002 -1.74100006 9.538599970 C10 4.2689867 -3.34500003 12.5664997 -2.56469989 10.26080040 C11 6.0010376 -3.34500003 13.2636995 -0.224399999 9.498000140 O12 4.2689867 -4.34499979 11.4350996 -2.05029988 10.83100030 C13 6.86706257 -2.84500003 14.3218002 0.449400008 10.37380030 C14 6.0010376 -4.34499979 13.4047003 0.269499987 8.056799890C15 6.0010376 -0.344999999 15.3266001 -3.39129996 6.314099790C16 5.13501215 1.15499997 17.1888008 -5.0935998 6.480100150C17 6.86706257 0.155000001 16.2336998 -2.50839996 5.451099870C18 6.0010376 1.6549999718.0709 -4.1880002 5.615099910C19 6.86706257 1.15499997 17.1912994 -3.39540005 4.651999950O20 7.73308802 1.65499997 18.0174007 -2.57649994 3.82170010C21 7.73308802 2.65499997 19.0182991 -3.30049992 3.103399990C22 8.59911346 3.15499997 19.8794994 -2.32189989 2.302400110N23 8.59911346 4.15500021 20.8861008 -3.06879997 1.536499980C24 7.73308802 4.65500021 20.2131004 -3.99909997 0.6201000210C25 9.46513939 4.65500021 21.7092991 -2.12949991 0.7631999850 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850 6.55706263 -2.308064460! 5.38103771 -4.344999790" 6.0010376 -4.964999680# 6.62103748 -4.344999790$ 5.6025095 -0.81994760% 6.39956617 -0.8199474810& 4.9229598 1.737609390' 4.52443123 1.047338130( 7.07911491 -0.4276093840) 7.47764349 0.2626619040* 6.39956617 2.129947420+ 5.6025095 2.129947660, 7.40399837 0.8449999690- 7.52103567 3.237609390. 7.1225071 2.547338010/ 8.81116581 2.5723905600 9.20969391 3.2626619301 8.04308796 5.1919360202 7.19615221 4.9650001503 7.42308807 4.118064404 9.77513885 4.118064405 10.0020752 4.9650001506 9.15513992 5.19193602056              ! !" "# #$$%%&&''(())**++,,--..//00112233445566700He0ba5fc0-f83f-419e-9fdf-37e036a18168He0ba5fc0-f83f-419e-9fdf-37e036a18168ڷ=qHwC<@{`?5z]YH\Tp.?@?z@?@?R?z?z?zz?z?z?z??z??z??z?z? =? =?z?z?zhigh? low? =8sZ1J`KJT?=A:R Compound29g9nM@B X@?ix@X@T0?bgZ`?UWu .? @X~~@@°e ~@X~q?`R zzzR ?b$AuhMKo6d?\?]| <*] 嫄?$ր<I@?Մ 8?@?if@?4Af@|<<<<<@X?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?Tz?Tz??T?z?T?T?zz?z?z?z?z?T??z?z?z?z?z?z?zno?Qyes? @8C  Hggzzzzz =z =ҏ\@G?z?z?z?zzzzzz-?z@+?(8GzBϫ/L ?x?/`?k` 2C9 pKi?*2D6 affinity category?BBB category?`0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?GP-gp category? IPPB90 category?ZhERG pIC50?<logP?logS?RSڌFФXlz?;`?ѡ?;`??S ?@?P]@?6@??ѿM ?.9@m?Y@?X?`?;Ŋ@?`?X? @? @? ?B? ? @@@?8@x%U@ȀV]yy ?1?1?1?1?-t?-t?1low?Ehigh? medium?H very high?H 8¸2@fehK??Ћ?@?Ћ?E?Ce?+@?Лr?Ce?HZ4?H ?@?Mf?y@?SРg?y@?Mf?{?Ce?Ce?Ce?Ce?Ce@ x`?ح-M˔d6j??|?????R?SPc??c?XU??[??ڌ??[?Ͷ?ƛ8??p??ƛ8@g?=pIpO솗XfCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(O)(CC2)C3=CC=CC=C3=OSA$5d2c3db0-3ed0-48eb-850d-030924a6c91651C1 4.2689867 0.105961896 15.7363005 -4.21689987 8.559900280N2 5.13501215 0.605961919 15.9134998 -4.07180023 7.231699940C3 4.2689867 -0.894038081 14.5714998 -3.60159993 9.218999860O4 3.40296125 0.605961919 16.5352993 -4.86000013 9.213199620C5 3.40296125 -1.39403808 13.6367998-4.3901 9.866000180C6 5.13501215 -1.39403808 14.4074001 -2.21490002 9.182200430C7 3.40296125 -2.3940382 12.5412998 -3.79629993 10.49209980O8 2.53693581 -0.89403808113.809 -5.74980021 9.900300030C9 5.13501215 -2.3940382 13.3051004 -1.59860003 9.772899630 C10 4.2689867 -2.894038212.3827 -2.42009997 10.45890050 C11 6.0010376 -2.8940382 13.1747999 -0.0750999972 9.812199590 O12 4.2689867 -3.8940382 11.2777004 -1.88859999 11.06400010 C13 6.86706257 -2.3940382 14.2904997 0.510100007 10.68019960 C14 6.0010376 -3.8940382 13.2875996 0.483099997 8.392100330C15 6.0010376 0.10596189614.9712 -3.27609992 6.433199880C16 5.13501215 1.60596192 17.0561008 -4.70130014 6.555699830C17 6.86706257 0.605961919 14.4685001 -4.13199997 5.266399860C18 6.0010376 2.1059618 16.5347996 -5.54440022 5.387800220C19 6.86706257 1.60596192 15.6661997 -4.66580009 4.477300170O20 7.86706257 1.60596192 16.4475994 -3.56929994 3.998199940C21 7.36706257 2.47198725 15.1746998 -5.48029995 3.308599950C22 8.36706257 2.47198725 14.2206001 -4.95870018 2.454999920C23 6.86706257 3.3380127 15.6822004 -6.74679995 3.086499930C24 8.86706257 3.3380127 13.7698002 -5.70580006 1.383000020C25 7.36706257 4.20403814 15.2313995 -7.49399996 2.01449990C26 8.36706257 4.20403814 14.2735004 -6.97429991 1.164100050 5.67194796 -1.084038020 2.86602545 -2.7040381402 -1.204038140 6.5379734 -3.204038140 3.7320509 -4.204038140 7.17706251 -2.930973770 7.40399837 -2.084038020! 6.55706263 -1.857102510" 5.38103771 -3.89403820# 6.0010376 -4.514038090$ 6.62103748 -3.89403820% 5.6025095 -0.3689856830& 6.39956617 -0.3689855930' 4.9229598 2.188571450( 4.52443123 1.498300080) 7.07911491 0.02335252430* 7.47764349 0.7136238220+ 6.39956617 2.580909250, 5.6025095 2.580909490- 8.17706299 1.069026110. 8.67706299 1.935051440/ 6.24706268 3.338012700 9.48706245 3.338012701 7.05706263 4.7409739502 8.67706299 4.74097395053              ! " # $%&'()*+,-./012 OSA$5d2c3db0-3ed0-48eb-850d-030924a6c91651C1 4.2689867 0.105961896 15.7363005 -4.21689987 8.559900280N2 5.13501215 0.605961919 15.9134998 -4.07180023 7.231699940C3 4.2689867 -0.894038081 14.5714998 -3.60159993 9.218999860O4 3.40296125 0.605961919 16.5352993 -4.86000013 9.213199620C5 3.40296125 -1.39403808 13.6367998-4.3901 9.866000180C6 5.13501215 -1.39403808 14.4074001 -2.21490002 9.182200430C7 3.40296125 -2.3940382 12.5412998 -3.79629993 10.49209980O8 2.53693581 -0.89403808113.809 -5.74980021 9.900300030C9 5.13501215 -2.3940382 13.3051004 -1.59860003 9.772899630 C10 4.2689867 -2.894038212.3827 -2.42009997 10.45890050 C11 6.0010376 -2.8940382 13.1747999 -0.0750999972 9.812199590 O12 4.2689867 -3.8940382 11.2777004 -1.88859999 11.06400010 C13 6.86706257 -2.3940382 14.2904997 0.510100007 10.68019960 C14 6.0010376 -3.8940382 13.2875996 0.483099997 8.392100330C15 6.0010376 0.10596189614.9712 -3.27609992 6.433199880C16 5.13501215 1.60596192 17.0561008 -4.70130014 6.555699830C17 6.86706257 0.605961919 14.4685001 -4.13199997 5.266399860C18 6.0010376 2.1059618 16.5347996 -5.54440022 5.387800220C19 6.86706257 1.60596192 15.6661997 -4.66580009 4.477300170O20 7.86706257 1.60596192 16.4475994 -3.56929994 3.998199940C21 7.36706257 2.47198725 15.1746998 -5.48029995 3.308599950C22 8.36706257 2.47198725 14.2206001 -4.95870018 2.454999920C23 6.86706257 3.3380127 15.6822004 -6.74679995 3.086499930C24 8.86706257 3.3380127 13.7698002 -5.70580006 1.383000020C25 7.36706257 4.20403814 15.2313995 -7.49399996 2.01449990C26 8.36706257 4.20403814 14.2735004 -6.97429991 1.164100050 5.67194796 -1.084038020 2.86602545 -2.7040381402 -1.204038140 6.5379734 -3.204038140 3.7320509 -4.204038140 7.17706251 -2.930973770 7.40399837 -2.084038020! 6.55706263 -1.857102510" 5.38103771 -3.89403820# 6.0010376 -4.514038090$ 6.62103748 -3.89403820% 5.6025095 -0.3689856830& 6.39956617 -0.3689855930' 4.9229598 2.188571450( 4.52443123 1.498300080) 7.07911491 0.02335252430* 7.47764349 0.7136238220+ 6.39956617 2.580909250, 5.6025095 2.580909490- 8.17706299 1.069026110. 8.67706299 1.935051440/ 6.24706268 3.338012700 9.48706245 3.338012701 7.05706263 4.7409739502 8.67706299 4.74097395053            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/102132400H0cef2487-987e-4e8c-a43b-23cf599240dbH0cef2487-987e-4e8c-a43b-23cf599240dbڷ=qHwC<@`?5z]YH\Tp.?z??z?R?R?(? =z? =?zz?z?z?z? >?z?z?(?R?R?R?R?Rhigh?=plow?ۅ8B@,ˤ/a?=A:R Compound30g9nM@B @?@_W$`m@ ?\#@k5?2ƒ@'`?59ZB`{e|ͺ`w@?b$AuhMKo6d`@"؀`@ZvSU@豫@?3ESe?Ǹ\@RVo`ű\@kߡ@d@?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?R?R?zno?`yes?z@8C  Hgg?z?z?z?zzG?zzG?z =(?z?z?z?z-?`+?p8GzBϫ/L ?Ų@?̫@?/ 2C9 pKi?, *2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?? HIA category?k`"Hyde pKi estimate?Ӭ.P-gp category?`PPB90 category?zhERG pIC50?~logP?logS?: SڌFФXlz?O@??O@?o?i??t>@?W??Wp?O??@?@?l@@?x%U@ȀV]yy ??1??1?1??1?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??rZ`?쳢 ?rZ`?z?w`?s?ԏ۽j?w`?εyL?]`ݛz`( ?@?%?[@?\@M?ح-M˔d6jx x?&?P??TI?P?0ILX4??`?`?@5#?=pIpO솗XDCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCCC2 LOSA$624c838f-d55b-409a-8eab-3e810489c7b137C1 4.2689867 1.30378318 15.8077002 -4.36539984 8.548500060N2 5.13501215 1.80378318 15.8289003 -4.57700014 7.217500210C3 4.2689867 0.303783208 14.6368999 -3.72740006 9.174200060O4 3.40296125 1.80378318 16.7530994 -4.70569992 9.233400340C5 3.40296125 -0.196216792 13.7137003 -4.48850012 9.869099620C6 5.13501215 -0.196216792 14.4549999 -2.34730005 9.057200430C7 3.40296125 -1.19621682 12.6122999 -3.87290001 10.46290020O8 2.53693581 0.303783208 13.9032001 -5.84149981 9.982099530C9 5.13501215 -1.19621682 13.3465004 -1.71140003 9.614399910 C10 4.2689867 -1.69621682 12.4362001 -2.50309992 10.35000040 C11 6.0010376 -1.69621682 13.1969995 -0.189999998 9.565299990 O12 4.2689867 -2.69621682 11.3261003 -1.95089996 10.92669960 C13 6.86706257 -1.19621682 14.2930002 0.457800001 10.41380020 C14 6.0010376 -2.69621682 13.3233995 0.288199991 8.117500310C15 6.04855728 1.39704657 16.9433994 -5.16629982 6.461200240C16 5.23954058 2.79830503 14.7356005 -4.26210022 6.280099870C17 6.71768808 2.14019132 16.5282993 -5.18720007 4.97499990C18 6.21768808 3.00621676 15.4287996 -4.09259987 4.905000210 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960 5.17473269 3.414908650 4.61954069 2.798305030! 7.13254881 1.679441450" 7.21927881 2.504618170# 6.78408623 3.258393530$ 6.0260973 3.59587169038                  !"#$  OSA$624c838f-d55b-409a-8eab-3e810489c7b137C1 4.2689867 1.30378318 15.8077002 -4.36539984 8.548500060N2 5.13501215 1.80378318 15.8289003 -4.57700014 7.217500210C3 4.2689867 0.303783208 14.6368999 -3.72740006 9.174200060O4 3.40296125 1.80378318 16.7530994 -4.70569992 9.233400340C5 3.40296125 -0.196216792 13.7137003 -4.48850012 9.869099620C6 5.13501215 -0.196216792 14.4549999 -2.34730005 9.057200430C7 3.40296125 -1.19621682 12.6122999 -3.87290001 10.46290020O8 2.53693581 0.303783208 13.9032001 -5.84149981 9.982099530C9 5.13501215 -1.19621682 13.3465004 -1.71140003 9.614399910 C10 4.2689867 -1.69621682 12.4362001 -2.50309992 10.35000040 C11 6.0010376 -1.69621682 13.1969995 -0.189999998 9.565299990 O12 4.2689867 -2.69621682 11.3261003 -1.95089996 10.92669960 C13 6.86706257 -1.19621682 14.2930002 0.457800001 10.41380020 C14 6.0010376 -2.69621682 13.3233995 0.288199991 8.117500310C15 6.04855728 1.39704657 16.9433994 -5.16629982 6.461200240C16 5.23954058 2.79830503 14.7356005 -4.26210022 6.280099870C17 6.71768808 2.14019132 16.5282993 -5.18720007 4.97499990C18 6.21768808 3.00621676 15.4287996 -4.09259987 4.905000210 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960 5.17473269 3.414908650 4.61954069 2.798305030! 7.13254881 1.679441450" 7.21927881 2.504618170# 6.78408623 3.258393530$ 6.0260973 3.59587169038                   !!""##$$%00H11992a8e-0f3f-4f0f-b4ae-17789652e597H11992a8e-0f3f-4f0f-b4ae-17789652e597ڷ=qHwC<@\ ?5z]YH\Tp.?R?z?R????Rz?z?z?@Q?z?zhigh?33@low?ff`8$~pwsFJT-+e?=A:R Compound31g9nM@B ?Sg?SΠ?SgaJ"란?[L@q ?z`?@@?D?`?c==}f?b$AuhMKo6dKhsKhka0Q[ ?c@`ϓ@?U"j* ?j@?~xҀ?=Y pf?e8?V?V@g?8d+@]/{?ݝ?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?R?z?z?z???R?R?z?R?R?z?R??R?Rno?ᙙyes?8C  Hgg?z?z?zzR?zR =\ ޸RRRR\)-? +?Q8GzBϫ/L ?ҷ ?`?֮ 2C9 pKi?`*2D6 affinity category?*KBBB category?Tɀ0BBB log([brain]:[blood])?; HIA category?k`"Hyde pKi estimate??P-gp category?PPB90 category?hERG pIC50?logP?@logS?/ SڌFФXlz?7`?Ф@?7`?V?>?Տ?j™?y?M.@?tw ?Ӄ@?q{`?ٳ?!C??ʌ}`??`@`?x%U@ȀV]yy n| ޛޛn| ޛn| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??ўI?" ?ўI???@?WD`I??ͻ|@ ?l c?vi??/)?-?{RF@?e ?e ?kK?ح-M˔d6j??@?t$??*?P???D?SҀ?"?3?w?3?"?"@$*`?=pIpO솗XNCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)CCCN(C)C OSA$d1638e97-9d71-4162-9310-6c832837d98447C1 4.2689867 -0.0949999988 15.8486004 -4.30130005 8.566900250N2 5.13501215 0.405000001 15.9505997 -4.37069988 7.224899770C3 4.2689867 -1.09500003 14.6620998 -3.68429995 9.18439960O4 3.40296125 0.405000001 16.7338009 -4.75239992 9.268099780C5 3.40296125 -1.59500003 13.7299995 -4.46649981 9.843000410C6 5.13501215 -1.5950000314.4747 -2.30290008 9.096199990C7 3.40296125 -2.59500003 12.6136999 -3.87089992 10.42949960O8 2.53693581 -1.09500003 13.9250002 -5.82089996 9.928000450C9 5.13501215 -2.59500003 13.3519001 -1.68620002 9.646400450 C10 4.2689867 -3.09500003 12.4320002 -2.49979997 10.34529970 C11 6.0010376 -3.09500003 13.1946001 -0.164800003 9.630000110 O12 4.2689867 -4.09499979 11.3077002 -1.9672000410.91290 C13 6.0010376 -4.09499979 14.2826004 0.469900012 10.49839970 C14 6.86706257 -2.59500003 13.3259001 0.345899999 8.193699840C15 5.13501215 1.40499997 15.0944004 -3.53349996 6.381000040C16 6.0010376 -0.0949999988 16.9178009 -5.28319979 6.609799860C17 6.0010376 1.90499997 13.8699999 -4.33780003 5.939799790C18 6.0010376 2.90499997 14.1620998 -5.01849985 4.601099970N19 6.86706257 3.40499997 13.9750996 -4.05310011 3.509799960C20 7.73308802 2.90499997 14.0586996 -4.75029993 2.219500060C21 6.86706257 4.40500021 12.6568003 -3.41779995 3.638499980 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 5.38103771 -4.094999790 6.0010376 -4.714999680 6.62103748 -4.094999790 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 4.9229598 1.987609390! 4.52443123 1.297338130" 5.69103765 -0.6319357750# 6.5379734 -0.4050000010$ 6.31103754 0.4419357480% 6.21308994 1.322390560& 6.61161852 2.012661930' 5.78898525 3.487609390( 5.39045668 2.797338010) 7.42308807 2.368064170* 8.27002335 2.595000030+ 8.04308796 3.441935780, 7.48706245 4.405000210- 6.86706257 5.02500010. 6.24706268 4.40500021047                  !"#$%&'()*+,-.  OSA$d1638e97-9d71-4162-9310-6c832837d98447C1 4.2689867 -0.0949999988 15.8486004 -4.30130005 8.566900250N2 5.13501215 0.405000001 15.9505997 -4.37069988 7.224899770C3 4.2689867 -1.09500003 14.6620998 -3.68429995 9.18439960O4 3.40296125 0.405000001 16.7338009 -4.75239992 9.268099780C5 3.40296125 -1.59500003 13.7299995 -4.46649981 9.843000410C6 5.13501215 -1.5950000314.4747 -2.30290008 9.096199990C7 3.40296125 -2.59500003 12.6136999 -3.87089992 10.42949960O8 2.53693581 -1.09500003 13.9250002 -5.82089996 9.928000450C9 5.13501215 -2.59500003 13.3519001 -1.68620002 9.646400450 C10 4.2689867 -3.09500003 12.4320002 -2.49979997 10.34529970 C11 6.0010376 -3.09500003 13.1946001 -0.164800003 9.630000110 O12 4.2689867 -4.09499979 11.3077002 -1.9672000410.91290 C13 6.0010376 -4.09499979 14.2826004 0.469900012 10.49839970 C14 6.86706257 -2.59500003 13.3259001 0.345899999 8.193699840C15 5.13501215 1.40499997 15.0944004 -3.53349996 6.381000040C16 6.0010376 -0.0949999988 16.9178009 -5.28319979 6.609799860C17 6.0010376 1.90499997 13.8699999 -4.33780003 5.939799790C18 6.0010376 2.90499997 14.1620998 -5.01849985 4.601099970N19 6.86706257 3.40499997 13.9750996 -4.05310011 3.509799960C20 7.73308802 2.90499997 14.0586996 -4.75029993 2.219500060C21 6.86706257 4.40500021 12.6568003 -3.41779995 3.638499980 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 5.38103771 -4.094999790 6.0010376 -4.714999680 6.62103748 -4.094999790 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 4.9229598 1.987609390! 4.52443123 1.297338130" 5.69103765 -0.6319357750# 6.5379734 -0.4050000010$ 6.31103754 0.4419357480% 6.21308994 1.322390560& 6.61161852 2.012661930' 5.78898525 3.487609390( 5.39045668 2.797338010) 7.42308807 2.368064170* 8.27002335 2.595000030+ 8.04308796 3.441935780, 7.48706245 4.405000210- 6.86706257 5.02500010. 6.24706268 4.40500021047                   !!""##$$%%&&''(())**++,,--..00H79041f72-1fd1-4fd3-9fc7-664f2f1652e7H79041f72-1fd1-4fd3-9fc7-664f2f1652e7ڷ=qHwC<@%`?5z]YH\Tp.?zz?zzRzzzzzzRz?z?zzzhigh? low?8aPC!v<?=A:R Compound32g9nM@B U ?`U u `` W`o])@ ?SWA]V U`]V A! `?ws6r@},} },6r@ޣm?b$AuhMKo6d@Ѿ @ @v ?@䅷?s@?"@?H-3 ;+ ;-3Ȑn N`??8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?zz?zz?P?z?P??P?P??z? =?z?z??z?z?P?P?z?z?z?z?zno?Gyes?\ 8C  Hggzᙙzᙙ =Q?zQ?zQz-?=p+? =8GzBϫ/L ???$ 2C9 pKi?n*2D6 affinity category?BBB category?]`0BBB log([brain]:[blood])?(HIA category?k`"Hyde pKi estimate?`@P-gp category?nPPB90 category?hERG pIC50?0logP?䰙logS?8 SڌFФXlz?k`?I?k`?`?$?͉_????SvZ?%@?j?<`??X ??<`?ϱ@??7? ?`? ?7@?n@x%U@ȀV]yy ?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??8?*?8??˱݀?h ?D[o ?˱݀?ʎ3(? P܀?@? ?f? ?@?\C?`?˱݀?˱݀?˱݀?˱݀?˱݀@ ȡ?ح-M˔d6j?Ѱ?p?Ѱ?ʤ?ƦP?ʤ?Ř?Ɩ?Ř? p?h?ŭ?‹?8?‹?ŭ???*?*?*?@?=pIpO솗XbCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)OC3=CC=CC=C3VOSA$e8761249-6088-433b-990f-36390560241f51C1 4.2689867 -0.344999999 15.7047997 -4.23780012 8.532799720N2 5.13501215 0.155000001 15.7440004 -4.30929995 7.187399860C3 4.2689867 -1.34500003 14.5539999 -3.60899997 9.203499790O4 3.40296125 0.155000001 16.6170006 -4.69700003 9.19289970C5 3.40296125 -1.84500003 13.6452999 -4.3815999 9.904500010C6 5.13501215 -1.84500003 14.3766003 -2.2256999 9.123200420C7 3.40296125 -2.84500003 12.5629997 -3.77480006 10.54109950O8 2.53693581 -1.34500003 13.8304005 -5.73780012 9.981200220C9 5.13501215 -2.84500003 13.2862997 -1.59780002 9.723799710 C10 4.2689867 -3.34500003 12.3913002 -2.40190005 10.46440030 C11 6.0010376 -3.34500003 13.1436996 -0.0749000013 9.713600160 O12 4.2689867 -4.34499979 11.2995005 -1.85810006 11.08250050 C13 6.86706257 -2.84500003 14.2461004 0.546299994 10.57390020 C14 6.0010376 -4.34499979 13.2665997 0.439200014 8.277899740C15 6.0010376 -0.344999999 14.6068001 -3.84789991 6.379799840C16 5.13501215 1.15499997 16.9272995 -4.8446002 6.500599860C17 6.86706257 0.155000001 14.1836004 -4.97629976 5.433800220C18 6.0010376 1.65499997 16.4836006 -5.96400023 5.553699970C19 6.86706257 1.15499997 15.3937998 -5.42999983 4.614200120O20 7.73308802 1.65499997 14.9954996 -6.4605999 3.707900050C21 7.73308802 2.65499997 15.5643997 -6.45060015 2.473799940C22 8.59911346 3.15499997 15.0367002 -7.23570013 1.458999990C23 6.86706257 3.15499997 16.6704998 -5.65100002 2.225100040C24 8.59911346 4.15500021 15.6169004 -7.22380018 0.2053000030C25 6.86706257 4.15500021 17.2469997 -5.6427002 0.9696999790C26 7.73308802 4.65500021 16.7229996 -6.43069983 -0.03830000010 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 5.38103771 -4.344999790# 6.0010376 -4.964999680$ 6.62103748 -4.344999790% 5.6025095 -0.81994760& 6.39956617 -0.8199474810' 4.9229598 1.737609390( 4.52443123 1.047338130) 7.07911491 -0.4276093840* 7.47764349 0.2626619040+ 6.39956617 2.129947420, 5.6025095 2.129947660- 7.40399837 0.8449999690. 9.13604927 2.845000030/ 6.33012676 2.8450000300 9.13604927 4.4650001501 6.33012676 4.4650001502 7.73308802 5.2750001053              ! " # $%&'()*+,-./012 OSA$e8761249-6088-433b-990f-36390560241f51C1 4.2689867 -0.344999999 15.7047997 -4.23780012 8.532799720N2 5.13501215 0.155000001 15.7440004 -4.30929995 7.187399860C3 4.2689867 -1.34500003 14.5539999 -3.60899997 9.203499790O4 3.40296125 0.155000001 16.6170006 -4.69700003 9.19289970C5 3.40296125 -1.84500003 13.6452999 -4.3815999 9.904500010C6 5.13501215 -1.84500003 14.3766003 -2.2256999 9.123200420C7 3.40296125 -2.84500003 12.5629997 -3.77480006 10.54109950O8 2.53693581 -1.34500003 13.8304005 -5.73780012 9.981200220C9 5.13501215 -2.84500003 13.2862997 -1.59780002 9.723799710 C10 4.2689867 -3.34500003 12.3913002 -2.40190005 10.46440030 C11 6.0010376 -3.34500003 13.1436996 -0.0749000013 9.713600160 O12 4.2689867 -4.34499979 11.2995005 -1.85810006 11.08250050 C13 6.86706257 -2.84500003 14.2461004 0.546299994 10.57390020 C14 6.0010376 -4.34499979 13.2665997 0.439200014 8.277899740C15 6.0010376 -0.344999999 14.6068001 -3.84789991 6.379799840C16 5.13501215 1.15499997 16.9272995 -4.8446002 6.500599860C17 6.86706257 0.155000001 14.1836004 -4.97629976 5.433800220C18 6.0010376 1.65499997 16.4836006 -5.96400023 5.553699970C19 6.86706257 1.15499997 15.3937998 -5.42999983 4.614200120O20 7.73308802 1.65499997 14.9954996 -6.4605999 3.707900050C21 7.73308802 2.65499997 15.5643997 -6.45060015 2.473799940C22 8.59911346 3.15499997 15.0367002 -7.23570013 1.458999990C23 6.86706257 3.15499997 16.6704998 -5.65100002 2.225100040C24 8.59911346 4.15500021 15.6169004 -7.22380018 0.2053000030C25 6.86706257 4.15500021 17.2469997 -5.6427002 0.9696999790C26 7.73308802 4.65500021 16.7229996 -6.43069983 -0.03830000010 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 5.38103771 -4.344999790# 6.0010376 -4.964999680$ 6.62103748 -4.344999790% 5.6025095 -0.81994760& 6.39956617 -0.8199474810' 4.9229598 1.737609390( 4.52443123 1.047338130) 7.07911491 -0.4276093840* 7.47764349 0.2626619040+ 6.39956617 2.129947420, 5.6025095 2.129947660- 7.40399837 0.8449999690. 9.13604927 2.845000030/ 6.33012676 2.8450000300 9.13604927 4.4650001501 6.33012676 4.4650001502 7.73308802 5.2750001053            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/102132400H4d1d219b-be62-4c84-9f21-5f7492553bc2H4d1d219b-be62-4c84-9f21-5f7492553bc2ڷ=qHwC<@M?5z]YH\Tp.z?Tz?z?R?z?Rz?R?@z??zzzz?zzz?z?33@?@?@?@?@?@high?low?€8_ظDiw O?=A:R Compound33g9nM@B ?3u??3u78`-Ƹ?*\-? ~BV?jI` '-? &ـ\@\@ ~?b$AuhMKo6d_͖_0j`A?ۀ_?@& m?`aj`¶6`K?O$?b?bj`@?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?R?z?R?z?z?z?z?z?z?z??R?z?R?R?z?z?z?R?R?Rno?=pyes?ۅ8C  HggzzzGG=p\)zz{-? +?Q8GzBϫ/L ?ay?N@? 2C9 pKi?`*2D6 affinity category?*KBBB category?Tɀ0BBB log([brain]:[blood])?AiHIA category?k`"Hyde pKi estimate?@P-gp category?;`PPB90 category?V hERG pIC50?}`logP?@logS?oSڌFФXlz??z??ӝ=@?e<@?;?&? @?5 `??NjM?/?x?7 ? ?j3??/@ u?ۿx%U@ȀV]yy n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??L@?躺?L@??jx@?F ?ls?jx@?Ө޴ ?r?`?(?P?PRzz?z?zz?zz?P?z?Pzz?zno?yes?€8C  HggPzzzGzGz =RzzzzPP?z-?`+?p8GzBϫ/L ?ܛ ?L?k` 2C9 pKi?@*2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?@HIA category?k`"Hyde pKi estimate?P-gp category?A@PPB90 category?`hERG pIC50?logP?elogS?7 SڌFФXlz?Qp?Ѵ?Qp?Æ?bl ?ܝ`?4?`?HݠI?/ ?ǁЀ???] ?,?,G?ϻ ?b]@?BE@<.@?x%U@ȀV]yy ?-t?1?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??,1`?q?,1`?U?@??ҙ*?@?迠㓊?`ͪ?@?6?ϗ`?ʃ?N?{`?@`?Q@+t`?ح-M˔d6j?f?Ж&?f?ܚ??۲,?lF??lF?ds?ı,??->?C ??ޕ^?@?@2?=pIpO솗XRCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCCC[C@H]2CF OSA$5a42b1ae-8a1a-4a01-8ffc-f857198c37b443C1 4.2689867 1.15499997 15.2880001 -3.64590001 7.513000010N2 5.13501215 1.65499997 14.9183998 -4.37200022 6.439300060C3 4.2689867 0.15500000114.276 -3.20709991 8.489199640O4 3.40296125 1.65499997 16.4577007 -3.35719991 7.678400040C5 3.40296125 -0.344999999 13.5609999 -4.13810015 9.221400260C6 5.13501215 -0.344999999 14.0326004-1.8434 8.668999670C7 3.40296125 -1.34500003 12.6097002 -3.711100110.14750O8 2.53693581 0.155000001 13.8100996 -5.47399998 9.041000370C9 5.13501215 -1.34500003 13.0655003 -1.39069998 9.565299990 C10 4.2689867 -1.84500003 12.3731003 -2.35780001 10.32820030 C11 6.0010376 -1.8450000312.8652 0.102600001 9.828700070 O12 4.2689867 -2.84500003 11.4112997 -1.9908000211.22820 C13 6.86706257 -1.34500003 13.8423004 0.564999998 10.91139980 C14 6.0010376 -2.8450000313.1229 0.886799991 8.540399550C15 6.0010376 1.15499997 15.7466002 -5.49209976 5.972099780C16 5.13501215 2.65499997 13.6766996 -4.062300215.71770C17 6.0010376 0.155000001 17.0538998 -5.52950001 6.766200070C18 6.86706257 1.65499997 16.0545998 -5.29059982 4.485000130C19 6.0010376 3.15499997 14.0031996 -3.87389994 4.232900140 F20 6.86706257 -0.344999999 16.8299007 -6.1402998 8.004799840C21 6.86706257 2.65499997 14.7433004 -5.11490011 3.715699910 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.46410179 0.8449999690! 4.9229598 3.237609390" 4.52443123 2.547338010# 5.39045668 0.2626619040$ 5.78898525 -0.4276093840% 7.07911491 1.072390560& 7.47764349 1.762661930' 6.39956617 3.629947420( 5.6025095 3.629947660) 7.47764349 2.547338010* 7.07911491 3.23760939044                  !"#$%&'()*  7OSA$5a42b1ae-8a1a-4a01-8ffc-f857198c37b443C1 4.2689867 1.15499997 15.2880001 -3.64590001 7.513000010N2 5.13501215 1.65499997 14.9183998 -4.37200022 6.439300060C3 4.2689867 0.15500000114.276 -3.20709991 8.489199640O4 3.40296125 1.65499997 16.4577007 -3.35719991 7.678400040C5 3.40296125 -0.344999999 13.5609999 -4.13810015 9.221400260C6 5.13501215 -0.344999999 14.0326004-1.8434 8.668999670C7 3.40296125 -1.34500003 12.6097002 -3.711100110.14750O8 2.53693581 0.155000001 13.8100996 -5.47399998 9.041000370C9 5.13501215 -1.34500003 13.0655003 -1.39069998 9.565299990 C10 4.2689867 -1.84500003 12.3731003 -2.35780001 10.32820030 C11 6.0010376 -1.8450000312.8652 0.102600001 9.828700070 O12 4.2689867 -2.84500003 11.4112997 -1.9908000211.22820 C13 6.86706257 -1.34500003 13.8423004 0.564999998 10.91139980 C14 6.0010376 -2.8450000313.1229 0.886799991 8.540399550C15 6.0010376 1.15499997 15.7466002 -5.49209976 5.972099780C16 5.13501215 2.65499997 13.6766996 -4.062300215.71770C17 6.0010376 0.155000001 17.0538998 -5.52950001 6.766200070C18 6.86706257 1.65499997 16.0545998 -5.29059982 4.485000130C19 6.0010376 3.15499997 14.0031996 -3.87389994 4.232900140 F20 6.86706257 -0.344999999 16.8299007 -6.1402998 8.004799840C21 6.86706257 2.65499997 14.7433004 -5.11490011 3.715699910 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.46410179 0.8449999690! 4.9229598 3.237609390" 4.52443123 2.547338010# 5.39045668 0.2626619040$ 5.78898525 -0.4276093840% 7.07911491 1.072390560& 7.47764349 1.762661930' 6.39956617 3.629947420( 5.6025095 3.629947660) 7.47764349 2.547338010* 7.07911491 3.23760939044                   !!""##$$%%&&''(())**+00Hae0f7072-fa19-43f8-8037-3d568501be6aHae0f7072-fa19-43f8-8037-3d568501be6aڷ=qHwC<@ $?5z]YH\Tp.?R?Q?R? =?z??R >?R?R >?(z?R??R??R?z?zhigh?low?ᙙ8s`MUAI_ȓV?=A:R Compound35g9nM@B  "j~.}}&( 꺠?`|? ?Ȁp(J ?@O0@O0@p`?b$AuhMKo6d?e>{IŒ@çW"??/`g`#?LD@?e@wD@A]ҳҳ@ V; ?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z??R?z?z?z?z?z?z?zz?z?z?zno? @yes?Q8C  Hgg?z{z?z?z?zۅ?zۅzۅ?zzۅ?z?z?z-? +?Q8GzBϫ/L ?3`? `?һ@ 2C9 pKi?'*2D6 affinity category?BBB category?Tɀ0BBB log([brain]:[blood])?;HIA category?k`"Hyde pKi estimate?ۇ4P-gp category?ZPPB90 category?@hERG pIC50?fG`logP?logS?\SڌFФXlz?u@?߀?ȩ(??t??@?q\? `m:?@?A?.?:`@?ӪB ?z?ќx??@]?8`x%U@ȀV]yy ??1?1??1?low?Ehigh? medium?H very high?H 8¸2@fehK???և?j`?g?Ϲ??}?^?b"9ޠ? `?Ӹ `8?^?ኀ`?P?^? ?-`?-`@?ح-M˔d6j?o?w?W?????A`? ?Ɓ?hܼ? ?E`Њ?E`?E`Њ?ź?E`?I ??@`?=pIpO솗XZCO[C@H]1CCCN(C1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C OSA$9d56f9f4-5c97-4364-b588-9ebd26d8108a44C1 4.2689867 1.15499997 15.8776999 -4.34619999 8.528300290N2 5.13501215 1.65499997 16.0762997 -4.25930023 7.198100090C3 4.2689867 0.155000001 14.6890001 -3.72589993 9.137800220O4 3.40296125 1.6549999716.6777 -4.94110012 9.224800110C5 3.40296125 -0.344999999 13.7695999 -4.50040007 9.822799680C6 5.13501215 -0.344999999 14.4863005 -2.34920001 9.015099530C7 3.40296125 -1.34500003 12.6508999 -3.90140009 10.40130040O8 2.53693581 0.15500000113.9796 -5.8499999 9.941399570C9 5.13501215 -1.34500003 13.3606997 -1.73029995 9.556900020 C10 4.2689867 -1.84500003 12.4540997 -2.53489995 10.28279970 C11 6.0010376 -1.84500003 13.1871996 -0.211500004 9.502099990 O12 4.2689867 -2.84500003 11.3280001 -1.99960005 10.84420010 C13 6.86706257 -1.34500003 14.2620001 0.455900013 10.36250020 C14 6.0010376 -2.84500003 13.3235998 0.265500009 8.05469990C15 6.0010376 1.15499997 14.9987001 -3.8045001 6.308700080C16 5.13501215 2.65499997 17.3759003 -4.61170006 6.61040020C17 6.86706257 1.65499997 14.7962999 -4.84789991 5.205599780C18 6.0010376 3.15499997 17.1522007 -5.6479001 5.504600050O19 7.73308802 1.15499997 13.8402004 -4.36369991 4.260600090C20 6.86706257 2.65499997 16.1296997 -5.10220003 4.498700140C21 8.59911346 1.65499997 12.5951996 -3.97180009 4.842100140 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.47764349 2.547338010( 7.07911491 3.237609390) 8.90911388 1.118064170* 9.13604927 1.964999910+ 8.28911304 2.19193578045                  !"#$%&'()*+  tOSA$9d56f9f4-5c97-4364-b588-9ebd26d8108a44C1 4.2689867 1.15499997 15.8776999 -4.34619999 8.528300290N2 5.13501215 1.65499997 16.0762997 -4.25930023 7.198100090C3 4.2689867 0.155000001 14.6890001 -3.72589993 9.137800220O4 3.40296125 1.6549999716.6777 -4.94110012 9.224800110C5 3.40296125 -0.344999999 13.7695999 -4.50040007 9.822799680C6 5.13501215 -0.344999999 14.4863005 -2.34920001 9.015099530C7 3.40296125 -1.34500003 12.6508999 -3.90140009 10.40130040O8 2.53693581 0.15500000113.9796 -5.8499999 9.941399570C9 5.13501215 -1.34500003 13.3606997 -1.73029995 9.556900020 C10 4.2689867 -1.84500003 12.4540997 -2.53489995 10.28279970 C11 6.0010376 -1.84500003 13.1871996 -0.211500004 9.502099990 O12 4.2689867 -2.84500003 11.3280001 -1.99960005 10.84420010 C13 6.86706257 -1.34500003 14.2620001 0.455900013 10.36250020 C14 6.0010376 -2.84500003 13.3235998 0.265500009 8.05469990C15 6.0010376 1.15499997 14.9987001 -3.8045001 6.308700080C16 5.13501215 2.65499997 17.3759003 -4.61170006 6.61040020C17 6.86706257 1.65499997 14.7962999 -4.84789991 5.205599780C18 6.0010376 3.15499997 17.1522007 -5.6479001 5.504600050O19 7.73308802 1.15499997 13.8402004 -4.36369991 4.260600090C20 6.86706257 2.65499997 16.1296997 -5.10220003 4.498700140C21 8.59911346 1.65499997 12.5951996 -3.97180009 4.842100140 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.47764349 2.547338010( 7.07911491 3.237609390) 8.90911388 1.118064170* 9.13604927 1.964999910+ 8.28911304 2.19193578045                   !!""##$$%%&&''(())**++,00H43d28b11-2a93-4cc7-addf-9de513219549H43d28b11-2a93-4cc7-addf-9de513219549ڷ=qHwC<@?5z]YH\Tp.?z?z??R?R?z =?z?z?R?zz?R?Rz???z??high?ff`low?8"q#WE5imY?=A:R Compound36g9nM@B  "j~.}}&( 꺠?`|? ?Ȁp(J ?@O0@O0@p`?b$AuhMKo6d?e>{IŒ@çW"??/`g`#?LD@?e@wD@A]ҳҳ@ V; ?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z??R?z?z?z?z?z?z?zz?z?z?zno? @yes?Q8C  Hgg?z{z?z?z?zۅ?zۅzۅ?zzۅ?z?z?z-? +?Q8GzBϫ/L ?2?怒?w` 2C9 pKi?'*2D6 affinity category?BBB category?Tɀ0BBB log([brain]:[blood])?;HIA category?k`"Hyde pKi estimate?g@P-gp category?ZPPB90 category?@hERG pIC50?fG`logP?logS?\SڌFФXlz?u@?߀?ȩ(??t??@?q\? `m:?@?A?.?:`@?ӪB ?z?ќx??@]?8`x%U@ȀV]yy ??1?1??1?low?Ehigh? medium?H very high?H 8¸2@fehK???և?j`?g?Ϲ??}?^?b"9ޠ? `?Ӹ `8?^?ኀ`?P?^? ?-`?-`@?ح-M˔d6j?o?w?W?????A`? ?Ɓ?hܼ? ?E`Њ?E`?E`Њ?ź?E`?I ??@`?=pIpO솗X\CO[C@@H]1CCCN(C1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C OSA$339c8000-b67c-496b-a8a8-344f81d5cd0344C1 4.2689867 1.15499997 15.8514004 -4.27769995 8.567299840N2 5.13501215 1.65499997 15.9549999 -4.34019995 7.224800110C3 4.2689867 0.155000001 14.6626997 -3.66709995 9.186599730O4 3.40296125 1.65499997 16.7371006 -4.72989988 9.26700020C5 3.40296125 -0.344999999 13.7340002 -4.45459986 9.843600270C6 5.13501215 -0.344999999 14.4694996 -2.28620005 9.101699830C7 3.40296125 -1.34500003 12.6154003 -3.8650000110.43190O8 2.53693581 0.155000001 13.9345999 -5.80830002 9.925299640C9 5.13501215 -1.34500003 13.3443003 -1.67550004 9.653699870 C10 4.2689867 -1.84500003 12.4280996 -2.49449992 10.35089970 C11 6.0010376 -1.84500003 13.1808996 -0.154699996 9.640999790 O12 4.2689867 -2.84500003 11.3017998 -1.96790004 10.92010020 C13 6.86706257 -1.3450000314.276 0.483099997 10.49810030 C14 6.0010376 -2.84500003 13.2941999 0.358399987 8.204000470C15 6.0010376 1.15499997 15.2250996 -3.3914001 6.372799870C16 5.13501215 2.65499997 16.8047009 -5.35430002 6.585999970C17 6.86706257 1.65499997 16.2192001 -2.716700085.42240C18 6.0010376 3.15499997 17.7773991 -4.65310001 5.632699970O19 7.73308802 1.15499997 15.5095997 -1.88479996 4.502299790C20 6.86706257 2.65499997 16.9899998-3.7902 4.650700090C21 8.59911346 1.65499997 14.8449001 -0.777199984 5.113599780 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.47764349 2.547338010( 7.07911491 3.237609390) 8.90911388 1.118064170* 9.13604927 1.964999910+ 8.28911304 2.19193578045                  !"#$%&'()*+  oOSA$339c8000-b67c-496b-a8a8-344f81d5cd0344C1 4.2689867 1.15499997 15.8514004 -4.27769995 8.567299840N2 5.13501215 1.65499997 15.9549999 -4.34019995 7.224800110C3 4.2689867 0.155000001 14.6626997 -3.66709995 9.186599730O4 3.40296125 1.65499997 16.7371006 -4.72989988 9.26700020C5 3.40296125 -0.344999999 13.7340002 -4.45459986 9.843600270C6 5.13501215 -0.344999999 14.4694996 -2.28620005 9.101699830C7 3.40296125 -1.34500003 12.6154003 -3.8650000110.43190O8 2.53693581 0.155000001 13.9345999 -5.80830002 9.925299640C9 5.13501215 -1.34500003 13.3443003 -1.67550004 9.653699870 C10 4.2689867 -1.84500003 12.4280996 -2.49449992 10.35089970 C11 6.0010376 -1.84500003 13.1808996 -0.154699996 9.640999790 O12 4.2689867 -2.84500003 11.3017998 -1.96790004 10.92010020 C13 6.86706257 -1.3450000314.276 0.483099997 10.49810030 C14 6.0010376 -2.84500003 13.2941999 0.358399987 8.204000470C15 6.0010376 1.15499997 15.2250996 -3.3914001 6.372799870C16 5.13501215 2.65499997 16.8047009 -5.35430002 6.585999970C17 6.86706257 1.65499997 16.2192001 -2.716700085.42240C18 6.0010376 3.15499997 17.7773991 -4.65310001 5.632699970O19 7.73308802 1.15499997 15.5095997 -1.88479996 4.502299790C20 6.86706257 2.65499997 16.9899998-3.7902 4.650700090C21 8.59911346 1.65499997 14.8449001 -0.777199984 5.113599780 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.47764349 2.547338010( 7.07911491 3.237609390) 8.90911388 1.118064170* 9.13604927 1.964999910+ 8.28911304 2.19193578045                   !!""##$$%%&&''(())**++,00H5871143a-909f-42e2-9546-5be1cfa1e86fH5871143a-909f-42e2-9546-5be1cfa1e86fڷ=qHwC<@G?5z]YH\Tp.?z?z??R?R?z =?z?z?R?zz?R?Rz???z??high?ff`low?8˺y&8A9?=A:R Compound37g9nM@B Y#X?NY#XtҠAD`eҠt?b$AuhMKo6dÓHsÓY`ؠ@$ ?jؠχ?Ӯl?n@?t ^g? tq@ؠؠCؠؠ@`?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?P?P?z??z?P?P?P?P?P?P?z?R?z?z?z?P?P?P?P?P?Pno?ff`yes?8C  HggzzzRҏ\ Rҏ\ z@УθRz@=pzzzzz-? @+?8GzBϫ/L ?Ż`?:_@?ѽE 2C9 pKi?;z@*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?fHIA category?k`"Hyde pKi estimate?*`P-gp category?@PPB90 category?9XhERG pIC50?ʠlogP?'@logS?C;SڌFФXlz???K8?o`?)/? `?Ab?I_?T??`ũ?T?I_?<? ?$I???$I? @S?@x%U@ȀV]yy ?-t?-t?-t?1?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??% ?`?% ?|? ?ˆ@?ڽ? ?5E@A?۲P?TH`?TY?̗?I֠G5?̗?TY?? ? ?ԖK ?ˤ? ? @?ح-M˔d6j?? ?ě?nf?<d??d?_ ?ٸ?d??Ӄrd??d?K?ß?Dd?c?s?Dd?ß@?=pIpO솗XlCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(O)(CC2)C3=CC=C(C)C=C3OSA$501ff109-305f-462b-b78e-d6263105798354C1 4.2689867 -0.327050805 15.7384996 -4.21070004 8.564700130N2 5.13501215 0.17294919515.915 -4.06860018 7.236000060C3 4.2689867 -1.32705081 14.5724001 -3.59660006 9.222499850O4 3.40296125 0.172949195 16.5393009 -4.8499999 9.219400410C5 3.40296125 -1.82705081 13.6380997 -4.38609982 9.869000430C6 5.13501215 -1.82705081 14.4064999 -2.21009994 9.18509960C7 3.40296125 -2.82705092 12.5411997 -3.79340005 10.49400040O8 2.53693581 -1.32705081 13.8119001 -5.74550009 9.904000280C9 5.13501215 -2.82705092 13.3029003 -1.59500003 9.774600030 C10 4.2689867 -3.32705092 12.3809004 -2.4173998810.460 C11 6.0010376 -3.32705092 13.1705999 -0.0716999993 9.813099860 O12 4.2689867 -4.32705069 11.2748003 -1.88699996 11.06400010 C13 6.86706257 -2.82705092 14.2848997 0.515299976 10.68179990 C14 6.0010376 -4.32705069 13.2838001 0.486099988 8.392900470C15 6.0010376 -0.327050805 14.9738998 -3.272099976.43680C16 5.13501215 1.17294919 17.0554008 -4.70230007 6.560400010C17 6.86706257 0.172949195 14.4680996 -4.12890005 5.272099970C18 6.0010376 1.67294919 16.5310001 -5.54640007 5.394499780C19 6.86706257 1.17294919 15.6638002 -4.66730022 4.483099940O20 7.86706257 1.17294919 16.4475994 -3.57369995 4.00120020C21 7.36706257 2.03897452 15.1694002 -5.48280001 3.316299920C22 8.36706257 2.03897452 14.2125998 -4.96220016 2.465100050C23 6.86706257 2.90499997 15.6766996-6.7493 3.093699930C24 8.86706257 2.9049999713.7591 -5.71019983 1.394899960C25 7.36706257 3.77102542 15.2231998 -7.49739981 2.023499970C26 8.36706257 3.77102542 14.2625999 -6.97870016 1.175500040C27 8.86706257 4.63705063 13.7676001 -7.79449987 0.008999999610 5.67194796 -1.517050740 2.86602545 -3.1370508702 -1.637050870 6.5379734 -3.637050870 3.7320509 -4.637050630 7.17706251 -3.363986490! 7.40399837 -2.517050740" 6.55706263 -2.290115360# 5.38103771 -4.327050690$ 6.0010376 -4.947050570% 6.62103748 -4.327050690& 5.6025095 -0.8019983770' 6.39956617 -0.8019983170( 4.9229598 1.755558610) 4.52443123 1.065287350* 7.07911491 -0.409660190+ 7.47764349 0.2806110980, 6.39956617 2.147896770- 5.6025095 2.147896770. 8.17706299 0.6360134480/ 8.67706299 1.5020387200 6.24706268 2.9049999701 9.48706245 2.9049999702 7.05706263 4.3079609903 9.40399837 4.3270506904 9.17706299 5.1739864305 8.33012676 4.94705057056             ! " # $ %&'()*+,-./012345 wOSA$501ff109-305f-462b-b78e-d6263105798354C1 4.2689867 -0.327050805 15.7384996 -4.21070004 8.564700130N2 5.13501215 0.17294919515.915 -4.06860018 7.236000060C3 4.2689867 -1.32705081 14.5724001 -3.59660006 9.222499850O4 3.40296125 0.172949195 16.5393009 -4.8499999 9.219400410C5 3.40296125 -1.82705081 13.6380997 -4.38609982 9.869000430C6 5.13501215 -1.82705081 14.4064999 -2.21009994 9.18509960C7 3.40296125 -2.82705092 12.5411997 -3.79340005 10.49400040O8 2.53693581 -1.32705081 13.8119001 -5.74550009 9.904000280C9 5.13501215 -2.82705092 13.3029003 -1.59500003 9.774600030 C10 4.2689867 -3.32705092 12.3809004 -2.4173998810.460 C11 6.0010376 -3.32705092 13.1705999 -0.0716999993 9.813099860 O12 4.2689867 -4.32705069 11.2748003 -1.88699996 11.06400010 C13 6.86706257 -2.82705092 14.2848997 0.515299976 10.68179990 C14 6.0010376 -4.32705069 13.2838001 0.486099988 8.392900470C15 6.0010376 -0.327050805 14.9738998 -3.272099976.43680C16 5.13501215 1.17294919 17.0554008 -4.70230007 6.560400010C17 6.86706257 0.172949195 14.4680996 -4.12890005 5.272099970C18 6.0010376 1.67294919 16.5310001 -5.54640007 5.394499780C19 6.86706257 1.17294919 15.6638002 -4.66730022 4.483099940O20 7.86706257 1.17294919 16.4475994 -3.57369995 4.00120020C21 7.36706257 2.03897452 15.1694002 -5.48280001 3.316299920C22 8.36706257 2.03897452 14.2125998 -4.96220016 2.465100050C23 6.86706257 2.90499997 15.6766996-6.7493 3.093699930C24 8.86706257 2.9049999713.7591 -5.71019983 1.394899960C25 7.36706257 3.77102542 15.2231998 -7.49739981 2.023499970C26 8.36706257 3.77102542 14.2625999 -6.97870016 1.175500040C27 8.86706257 4.63705063 13.7676001 -7.79449987 0.008999999610 5.67194796 -1.517050740 2.86602545 -3.1370508702 -1.637050870 6.5379734 -3.637050870 3.7320509 -4.637050630 7.17706251 -3.363986490! 7.40399837 -2.517050740" 6.55706263 -2.290115360# 5.38103771 -4.327050690$ 6.0010376 -4.947050570% 6.62103748 -4.327050690& 5.6025095 -0.8019983770' 6.39956617 -0.8019983170( 4.9229598 1.755558610) 4.52443123 1.065287350* 7.07911491 -0.409660190+ 7.47764349 0.2806110980, 6.39956617 2.147896770- 5.6025095 2.147896770. 8.17706299 0.6360134480/ 8.67706299 1.5020387200 6.24706268 2.9049999701 9.48706245 2.9049999702 7.05706263 4.3079609903 9.40399837 4.3270506904 9.17706299 5.1739864305 8.33012676 4.94705057056           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/102132435465700H50f49586-0601-498c-b3fd-1c388f7c3dd9H50f49586-0601-498c-b3fd-1c388f7c3dd9ڷ=qHwC<@ =?5z]YH\Tp.?z?(?z?R???PR?z?zR?(z?z?zR?z????P??high?Glow?=p8l.uGΩĆG*쑁?=A:R Compound38g9nM@B oB?oB@q?F)Ơ?+gѿ ?w;9@@ŠŠ@@,^p;X{j` ۠$AuhMKo6dÂ&ѥm@Â&$}͌3@?Ӧ@͌_\?Ǭ ?V3?`c33c6C 1^?/p ``@`u?)`8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?????R?R?R??R?R???R??z?z??z?z?????Rno?ҏ\ yes?Q8C  HggRRz@-? =+?Q8GzBϫ/L ?t?ӲG ?  2C9 pKi?`*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?ּ P-gp category?/PPB90 category?EhERG pIC50?logP?`logS?`SڌFФXlz??<??>R? ?Π`?e ?§$ ? ?S J-?Z`?Q0?B ?ʢ_?B ?Q0?`?)M Ц@⮀?x%U@ȀV]yy n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??X?Px?X?@> ??&Z?հ`מ ??r `?󇹀{?P ,?kI?-?W4?-?kI??D?1H+ ?\`?ح-M˔d6jkX?p?ä?i?ä?ä?`{?@?Kx?+(?y?#?y?+(` @]#?=pIpO솗XZCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)OCC(N)=O OSA$57d0ee55-c40b-48cd-a65a-86865215d42d48C1 4.2689867-0.25 15.8170996 -4.30539989 8.568900110N2 5.135012150.25 15.9797001 -4.25979996 7.231800080C3 4.2689867-1.25 14.6337004 -3.68449998 9.188400270O4 3.402961250.25 16.6445999 -4.86350012 9.263500210C5 3.40296125-1.75 13.6913004 -4.46540022 9.833600040C6 5.13501215-1.75 14.4596996 -2.30040002 9.115900040C7 3.40296125-2.75 12.5780001 -3.86630011 10.42220020O8 2.53693581-1.25 13.8731003 -5.82250023 9.903300290C9 5.13501215-2.75 13.3403997-1.6796 9.668299670 C10 4.2689867-3.25 12.4097004 -2.49250007 10.35340020 C11 6.0010376-3.25 13.1976004-0.1567 9.669199940 O12 4.2689867-4.2511.2879 -1.95609999 10.92220020 C13 6.86706257-2.75 14.2918997 0.457700014 10.54440020 C14 6.0010376-4.25 13.3332996 0.368999988 8.238800050C15 6.0010376-0.25 15.1555996 -3.36540008 6.407400130C16 5.135012151.25 16.9890003 -5.09899998 6.571499820C17 6.867062570.25 16.0792007 -2.49469995 5.549900050C18 6.00103761.75 17.8880997 -4.20480013 5.711699960C19 6.867062571.25 17.0240002 -3.39420009 4.749599930O20 7.733088021.75 17.8654003-2.5862 3.924299960C21 7.733088022.75 18.9044991 -3.3131001 3.26589990C22 8.599113463.25 19.8414993 -2.34689999 2.587800030O23 9.465139392.75 19.5279007 -1.18159997 2.467000010N24 8.599113464.25 21.0279007 -2.77789998 2.115299940 5.67194796 -1.439999940 2.86602545 -3.0599999402 -1.559999940 6.5379734 -3.559999940 3.7320509 -4.559999940 7.17706251 -3.286935570 7.40399837 -2.439999820 6.55706263 -2.213064430 5.38103771-4.250! 6.0010376 -4.869999890" 6.62103748-4.250# 5.6025095 -0.7249475720$ 6.39956617 -0.7249475120% 4.9229598 1.832609420& 4.52443123 1.142338160' 7.07911491 -0.3326093850( 7.47764349 0.3576619030) 6.39956617 2.224947450* 5.6025095 2.224947690+ 7.40399837 0.9399999980, 7.52103567 3.332609420- 7.1225071 2.642338040. 8.06217766 4.559999940/ 9.13604927 4.55999994049                ! "#$%&'()*+,-./  OSA$57d0ee55-c40b-48cd-a65a-86865215d42d48C1 4.2689867-0.25 15.8170996 -4.30539989 8.568900110N2 5.135012150.25 15.9797001 -4.25979996 7.231800080C3 4.2689867-1.25 14.6337004 -3.68449998 9.188400270O4 3.402961250.25 16.6445999 -4.86350012 9.263500210C5 3.40296125-1.75 13.6913004 -4.46540022 9.833600040C6 5.13501215-1.75 14.4596996 -2.30040002 9.115900040C7 3.40296125-2.75 12.5780001 -3.86630011 10.42220020O8 2.53693581-1.25 13.8731003 -5.82250023 9.903300290C9 5.13501215-2.75 13.3403997-1.6796 9.668299670 C10 4.2689867-3.25 12.4097004 -2.49250007 10.35340020 C11 6.0010376-3.25 13.1976004-0.1567 9.669199940 O12 4.2689867-4.2511.2879 -1.95609999 10.92220020 C13 6.86706257-2.75 14.2918997 0.457700014 10.54440020 C14 6.0010376-4.25 13.3332996 0.368999988 8.238800050C15 6.0010376-0.25 15.1555996 -3.36540008 6.407400130C16 5.135012151.25 16.9890003 -5.09899998 6.571499820C17 6.867062570.25 16.0792007 -2.49469995 5.549900050C18 6.00103761.75 17.8880997 -4.20480013 5.711699960C19 6.867062571.25 17.0240002 -3.39420009 4.749599930O20 7.733088021.75 17.8654003-2.5862 3.924299960C21 7.733088022.75 18.9044991 -3.3131001 3.26589990C22 8.599113463.25 19.8414993 -2.34689999 2.587800030O23 9.465139392.75 19.5279007 -1.18159997 2.467000010N24 8.599113464.25 21.0279007 -2.77789998 2.115299940 5.67194796 -1.439999940 2.86602545 -3.0599999402 -1.559999940 6.5379734 -3.559999940 3.7320509 -4.559999940 7.17706251 -3.286935570 7.40399837 -2.439999820 6.55706263 -2.213064430 5.38103771-4.250! 6.0010376 -4.869999890" 6.62103748-4.250# 5.6025095 -0.7249475720$ 6.39956617 -0.7249475120% 4.9229598 1.832609420& 4.52443123 1.142338160' 7.07911491 -0.3326093850( 7.47764349 0.3576619030) 6.39956617 2.224947450* 5.6025095 2.224947690+ 7.40399837 0.9399999980, 7.52103567 3.332609420- 7.1225071 2.642338040. 8.06217766 4.559999940/ 9.13604927 4.55999994049               ! !" "##$$%%&&''(())**++,,--..//000H173fc7a0-5700-4f9b-926a-b75efc71ab95H173fc7a0-5700-4f9b-926a-b75efc71ab95ڷ=qHwC<@$ ?5z]YH\Tp.?? =??z?z?z?S?z?zz?@z?z?z?R?z?z??z?zRRhigh?G low?\)8~ I:$(?z?z?z??z?T?z?T?z?z?z?z?T?z? >?z?z?T?T?T?T?Tno?`yes?p8C  HggzRzRzRz`z`33 ҏ\ RzRzzzzz-?`+? =8GzBϫ/L ?.`?ɪj?]o 2C9 pKi?`*2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?㇐P-gp category?hPPB90 category?(hERG pIC50?†logP?logS?wSڌFФXlz?@??@?ҷ ?R ?͍j ?p ?/?[_`b ?% @?Ȼm?$(@?$@?͒=?$@?$(@?Ԁ!ũd?oe?`?`?\`?`?`@?Tx%U@ȀV]yy ?@?@?@?A?@?@?A?@low?high?;` medium?very high?8¸2@fehK??b?0?b?@?ʟ@?IC@?@~ ?ʟ@?o ?, :Z?B!?v?ұ?G@?ұ?v?@3!?N?ʟ@?ʟ@?ʟ@?ʟ@?ʟ@@ڌ?ح-M˔d6j@?X@?M?9 ?#"?D$P?D$?1P?=X???? ??? ?:?&?e?e?e?&@*@?=pIpO솗XrCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)[C@@H](O)C3=CC=CC=C3OSA$b95baf34-1651-415a-891a-0b37336d94f954C1 4.2689867 -0.344999999 15.7262001 -4.29239988 8.524200440N2 5.13501215 0.155000001 15.8450003 -4.26410007 7.182000160C3 4.2689867 -1.34500003 14.5661001 -3.65910006 9.174300190O4 3.40296125 0.155000001 16.5739994 -4.84520006 9.198200230C5 3.40296125 -1.84500003 13.6556997 -4.42500019 9.88039970C6 5.13501215 -1.84500003 14.3815002 -2.27830005 9.069100380C7 3.40296125 -2.84500003 12.5643997 -3.81389999 10.49730010O8 2.53693581 -1.34500003 13.8478003 -5.77869987 9.981699940C9 5.13501215 -2.84500003 13.2825003 -1.64680004 9.649600030 C10 4.2689867 -3.34500003 12.3857002 -2.44350004 10.39599990 C11 6.0010376 -3.34500003 13.1314001 -0.125100002 9.612400050 O12 4.2689867 -4.34499979 11.2854996 -1.89569998 10.99530030 C13 6.86706257 -2.84500003 14.2242002 0.51700002 10.46920010 C14 6.0010376 -4.34499979 13.2610998 0.365200013 8.168999670C15 6.0010376 -0.344999999 14.6632996 -4.07520008 6.329599860C16 5.13501215 1.15499997 17.1595993 -4.41550016 6.543499950C17 6.86706257 0.155000001 14.6076002 -5.2125001 5.304900170C18 6.0010376 1.65499997 17.0814991 -5.54979992 5.516900060C19 6.86706257 1.15499997 15.9317999 -5.26989985 4.539800170C20 7.73308802 1.65499997 15.8670998 -6.38250017 3.491600040O21 8.59911346 1.15499997 14.5019999 -6.65170002 3.166399960C22 7.73308802 2.65499997 16.6026993 -5.94680023 2.250499960C23 8.59911346 3.15499997 16.4633007 -6.6638999 1.077000020C24 6.86706257 3.15499997 17.4123001 -4.82700014 2.284100060C25 8.59911346 4.15500021 17.1380005 -6.26440001-0.06140C26 6.86706257 4.15500021 18.0869999 -4.42729998 1.145799990C27 7.73308802 4.65500021 17.9517994 -5.14750004 -0.02649999970 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 1.9650000300 9.13604927 1.4650000301 9.13604927 2.8450000302 6.33012676 2.8450000303 9.13604927 4.4650001504 6.33012676 4.4650001505 7.73308802 5.2750001056             ! " # $ %&'()*+,-./012345 OSA$b95baf34-1651-415a-891a-0b37336d94f954C1 4.2689867 -0.344999999 15.7262001 -4.29239988 8.524200440N2 5.13501215 0.155000001 15.8450003 -4.26410007 7.182000160C3 4.2689867 -1.34500003 14.5661001 -3.65910006 9.174300190O4 3.40296125 0.155000001 16.5739994 -4.84520006 9.198200230C5 3.40296125 -1.84500003 13.6556997 -4.42500019 9.88039970C6 5.13501215 -1.84500003 14.3815002 -2.27830005 9.069100380C7 3.40296125 -2.84500003 12.5643997 -3.81389999 10.49730010O8 2.53693581 -1.34500003 13.8478003 -5.77869987 9.981699940C9 5.13501215 -2.84500003 13.2825003 -1.64680004 9.649600030 C10 4.2689867 -3.34500003 12.3857002 -2.44350004 10.39599990 C11 6.0010376 -3.34500003 13.1314001 -0.125100002 9.612400050 O12 4.2689867 -4.34499979 11.2854996 -1.89569998 10.99530030 C13 6.86706257 -2.84500003 14.2242002 0.51700002 10.46920010 C14 6.0010376 -4.34499979 13.2610998 0.365200013 8.168999670C15 6.0010376 -0.344999999 14.6632996 -4.07520008 6.329599860C16 5.13501215 1.15499997 17.1595993 -4.41550016 6.543499950C17 6.86706257 0.155000001 14.6076002 -5.2125001 5.304900170C18 6.0010376 1.65499997 17.0814991 -5.54979992 5.516900060C19 6.86706257 1.15499997 15.9317999 -5.26989985 4.539800170C20 7.73308802 1.65499997 15.8670998 -6.38250017 3.491600040O21 8.59911346 1.15499997 14.5019999 -6.65170002 3.166399960C22 7.73308802 2.65499997 16.6026993 -5.94680023 2.250499960C23 8.59911346 3.15499997 16.4633007 -6.6638999 1.077000020C24 6.86706257 3.15499997 17.4123001 -4.82700014 2.284100060C25 8.59911346 4.15500021 17.1380005 -6.26440001-0.06140C26 6.86706257 4.15500021 18.0869999 -4.42729998 1.145799990C27 7.73308802 4.65500021 17.9517994 -5.14750004 -0.02649999970 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 1.9650000300 9.13604927 1.4650000301 9.13604927 2.8450000302 6.33012676 2.8450000303 9.13604927 4.4650001504 6.33012676 4.4650001505 7.73308802 5.2750001056           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/102132435465700He599357d-5727-4c9c-887f-d3f619c2ce65He599357d-5727-4c9c-887f-d3f619c2ce65ڷ=qHwC<@r?5z]YH\Tp.?z? >?z?(? >? ?zz??z?Rz? ?(z?(? ? ? ? ? high?33@low?ٙ8FU34?=A:R Compound40g9nM@B vn<?Mvn< ɓ?{?^!`?Ā)@)@_v?`Q!H$AuhMKo6dazqa>À* z?p%Às?~?7?oiȀ>ÀsÀÀÀ?~?*@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?zz?zz?zz?z?S?z?z?Sz?zz?z?zz?z?zz?z?z?z?z?z?Sno?pyes?G 8C  Hggzzzz@=pfzz-?z@+?(8GzBϫ/L ?)?*;? 2C9 pKi?D *2D6 affinity category?BBB category?`0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?|P-gp category?`PPB90 category?lhERG pIC50?稖logP?РlogS?!SڌFФXlz??Ў??X??? E?Į? e ?)֠}F ?z? ? ?:? ? ?{?l?C`??`? Ov@??k x%U@ȀV]yy ?-t?-t?-t?-t?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??́<? ?́<?Cɀ?i@?M-?ͨv?i@?I@?P??ƕ ?d?ƕ ??Cɀ?i@?I?i@?i@?i@@@ dr?ح-M˔d6j????M ?D??6ń?6?6ń??U?_??S??_??6?6?6?D?Dń@j?=pIpO솗XfCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)C3=CC(=CC=C3)OGOSA$4983f216-9298-4024-addd-5a2db46e528c51C1 4.2689867 0.405000001 15.8636999 -4.31510019 8.557299610N2 5.13501215 0.904999971 15.9098997 -4.49980021 7.223000050C3 4.2689867 -0.595000029 14.6778002 -3.69679999 9.174500470O4 3.40296125 0.904999971 16.7987995 -4.6637001 9.252099990C5 3.40296125 -1.0950000313.7556 -4.47520018 9.85120010C6 5.13501215 -1.09500003 14.4809999 -2.31789994 9.067999840C7 3.40296125 -2.09500003 12.6398001 -3.87820005 10.43719960O8 2.53693581 -0.595000029 13.9597998 -5.82690001 9.954099660C9 5.13501215 -2.09500003 13.3584003 -1.70039999 9.617500310 C10 4.2689867 -2.59500003 12.4488001 -2.50950003 10.33469960 C11 6.0010376 -2.59500003 13.1913996 -0.180500001 9.580400470 O12 4.2689867 -3.59500003 11.3253002 -1.97590005 10.90279960 C13 6.86706257 -2.09500003 14.27330020.4727 10.44279960 C14 6.0010376 -3.59500003 13.3228998 0.31189999 8.137700080C15 6.0010376 0.405000001 15.0886002 -3.67709994 6.324500080C16 5.13501215 1.90499997 16.7870998 -5.52370024 6.638999940C17 6.86706257 0.90499997115.9979 -3.04419994 5.266600130C18 6.0010376 2.40499997 17.6735992 -4.86590004 5.576900010C19 6.86706257 1.90499997 16.7940006 -4.14379978 4.559899810C20 7.73308802 2.40499997 17.6646996 -3.52800012 3.495199920C21 8.59911346 1.90499997 17.1084003-3.1243 2.297100070C22 7.73308802 3.40499997 19.0188999 -3.36220002 3.720700030C23 9.46513939 2.40499997 17.9106007 -2.55730009 1.317199950C24 8.59911346 3.90499997 19.8202991 -2.7974999 2.746000050O25 10.3311644 1.90499997 17.3654995 -2.15890002 0.1377000060C26 9.46513939 3.40499997 19.2698002 -2.39720011 1.543699980 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970! 6.55706263 -1.558064340" 5.38103771 -3.595000030# 6.0010376 -4.215000150$ 6.62103748 -3.595000030% 5.6025095 -0.06994759290& 6.39956617 -0.06994749610' 4.9229598 2.487609390( 4.52443123 1.797338130) 7.07911491 0.3223905860* 7.47764349 1.012661930+ 6.39956617 2.879947420, 5.6025095 2.879947660- 7.40399837 1.594999910. 8.59911346 1.284999970/ 7.19615221 3.7149999100 8.59911346 4.525000101 10.8681002 2.2149999102 10.0020752 3.71500015053              ! " # $%&'()*+,-./012 OSA$4983f216-9298-4024-addd-5a2db46e528c51C1 4.2689867 0.405000001 15.8636999 -4.31510019 8.557299610N2 5.13501215 0.904999971 15.9098997 -4.49980021 7.223000050C3 4.2689867 -0.595000029 14.6778002 -3.69679999 9.174500470O4 3.40296125 0.904999971 16.7987995 -4.6637001 9.252099990C5 3.40296125 -1.0950000313.7556 -4.47520018 9.85120010C6 5.13501215 -1.09500003 14.4809999 -2.31789994 9.067999840C7 3.40296125 -2.09500003 12.6398001 -3.87820005 10.43719960O8 2.53693581 -0.595000029 13.9597998 -5.82690001 9.954099660C9 5.13501215 -2.09500003 13.3584003 -1.70039999 9.617500310 C10 4.2689867 -2.59500003 12.4488001 -2.50950003 10.33469960 C11 6.0010376 -2.59500003 13.1913996 -0.180500001 9.580400470 O12 4.2689867 -3.59500003 11.3253002 -1.97590005 10.90279960 C13 6.86706257 -2.09500003 14.27330020.4727 10.44279960 C14 6.0010376 -3.59500003 13.3228998 0.31189999 8.137700080C15 6.0010376 0.405000001 15.0886002 -3.67709994 6.324500080C16 5.13501215 1.90499997 16.7870998 -5.52370024 6.638999940C17 6.86706257 0.90499997115.9979 -3.04419994 5.266600130C18 6.0010376 2.40499997 17.6735992 -4.86590004 5.576900010C19 6.86706257 1.90499997 16.7940006 -4.14379978 4.559899810C20 7.73308802 2.40499997 17.6646996 -3.52800012 3.495199920C21 8.59911346 1.90499997 17.1084003-3.1243 2.297100070C22 7.73308802 3.40499997 19.0188999 -3.36220002 3.720700030C23 9.46513939 2.40499997 17.9106007 -2.55730009 1.317199950C24 8.59911346 3.90499997 19.8202991 -2.7974999 2.746000050O25 10.3311644 1.90499997 17.3654995 -2.15890002 0.1377000060C26 9.46513939 3.40499997 19.2698002 -2.39720011 1.543699980 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970! 6.55706263 -1.558064340" 5.38103771 -3.595000030# 6.0010376 -4.215000150$ 6.62103748 -3.595000030% 5.6025095 -0.06994759290& 6.39956617 -0.06994749610' 4.9229598 2.487609390( 4.52443123 1.797338130) 7.07911491 0.3223905860* 7.47764349 1.012661930+ 6.39956617 2.879947420, 5.6025095 2.879947660- 7.40399837 1.594999910. 8.59911346 1.284999970/ 7.19615221 3.7149999100 8.59911346 4.525000101 10.8681002 2.2149999102 10.0020752 3.71500015053            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/102132400H6e416c5a-dab4-4262-a840-ad465e964042H6e416c5a-dab4-4262-a840-ad465e964042ڷ=qHwC<@ ?5z]YH\Tp.?z? =?z?G?Q?G?Qz?Q?Qz?(?z?z? =?z?G?Q?Q?Q?Q?Qzhigh?z@low? =83D+jGQ?=A:R Compound41g9nM@B V@?5V@7b?Z@j(̠?8pVp?@w!dgxߓ xߓdgc y@x`y@ϭ?b$AuhMKo6d4o84o׀[4`a ?Μc[4`q?:`ɲs?t?Ӏ,@z?Чz,@|[4`[4`еM[4`[4`?vW`?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?T?z?T?z??T??????z?z??z?z?z?R?z?z?T?T?T??z?T?Tno?`yes?`8C  Hggz =`z =`R@ҏ\ -?(+?Q8GzBϫ/L ?˨@?Ⱦ ? 2C9 pKi?c^*2D6 affinity category?BBB category?ݠ0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?g@P-gp category?PPB90 category?lhERG pIC50?logP?*logS?LSڌFФXlz?l ?d@?l ? ?f?G?Y$ ??Rf? ?Pɠ?T? ? ų? ?T???b??r`?b?@B?7 x%U@ȀV]yy ?1?1?1?1?-t?-t?1low?Ehigh? medium?H very high?H 8¸2@fehK??C@?D?C@?/?S?:<?:I?S?e?Hb= ??;?D?ᑬ@m`?D?;?@?S?S?ͻ=@?' ?S?S@?ح-M˔d6j??ˏ(??׎?,?/G@ J@$AuhMKo6dj>ͦ6`j>U"```O?v` C?G1@??;-?A ?}}??}@?}@@ ?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(zzzPzzz?Rzz?R?z?Tz?zzz?z?zzz?zzzno?Уyes?8C  HggR@R@R@R@R@R@?z-?(+?Q8GzBϫ/L ?`?t?Ԑ 2C9 pKi? *2D6 affinity category?*KBBB category?ݠ0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate??P-gp category?`@PPB90 category?ThERG pIC50?SlogP?_@logS?@SڌFФXlz?`???`?ҝ@??%`?T[? ?# ?`ޛ?H`mj?hd ?q!?@?n?@?q!?z  ?M_?F?(@@?mS@?q @nf?x%U@ȀV]yy n| n| n| HڠHڠn| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK???`??@?V?T?юL?V?5@?Y$3zt?c?dt? ?dt?c?4'Z ?b ??! ?@?@?j?ح-M˔d6jxx???f@??s???`?s?? @'@??^?`?^?qP?P@w???0??@,?=pIpO솗XdCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)C(=O)N3CCOCC37OSA$0816e50d-35f7-456b-bbf6-1138134512f355C1 4.2689867 -0.344999999 15.9021997 -4.31099987 8.524700160N2 5.13501215 0.155000001 15.9404001 -4.5145998 7.192999840C3 4.2689867 -1.3450000314.7128 -3.70009995 9.142600060O4 3.40296125 0.155000001 16.8477993 -4.63609982 9.216799740C5 3.40296125 -1.84500003 13.8044004 -4.48190022 9.833800320C6 5.13501215 -1.84500003 14.4984999 -2.32500005 9.021900180C7 3.40296125 -2.84500003 12.6850996 -3.89199996 10.42029950O8 2.53693581 -1.34500003 14.0256996 -5.82989979 9.950599670C9 5.13501215 -2.84500003 13.3718996 -1.71510005 9.57170010 C10 4.2689867 -3.3450000312.4768 -2.52690005 10.30370040 C11 6.0010376 -3.3450000313.1861 -0.197699994 9.518600460 O12 4.2689867 -4.3449997911.3504-2.0007 10.87300010 C13 6.86706257 -2.84500003 14.2533998 0.477200001 10.38239960 C14 6.0010376 -4.34499979 13.3220997 0.282200009 8.072199820C15 6.0010376 -0.344999999 15.0630999 -3.75270009 6.293799880C16 5.13501215 1.15499997 16.8644009 -5.49840021 6.612199780C17 6.86706257 0.155000001 15.9217997 -3.08839989 5.213099960C18 6.0010376 1.65499997 17.6989002 -4.8105998 5.527299880C19 6.86706257 1.15499997 16.7672997 -4.15420008 4.512100220C20 7.73308802 1.65499997 17.5881996 -3.50929999 3.425499920O21 8.59911346 1.15499997 17.7602005 -2.30870008 3.427000050N22 7.73308802 2.65499997 18.1315994 -4.26660013 2.451900010C23 8.59911346 3.15499997 17.8808002 -5.71519995 2.39000010C24 6.86706257 3.15499997 18.9881992 -3.66799998 1.415799980C25 8.59911346 4.15500021 17.4267006 -6.06699991 0.9686999920C26 6.86706257 4.15500021 18.4778996 -4.12370014 0.04399999980O27 7.73308802 4.65500021 18.3707008 -5.5454998 0.03030000070 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.81116581 2.5723905600 9.20969391 3.2626619301 6.25648165 3.2626619302 6.65501022 2.5723905603 9.20969391 4.0473384904 8.81116581 4.7376098605 6.65501022 4.7376098606 6.25648165 4.04733849057             ! " # $ %&'()*+,-./0123456 OSA$0816e50d-35f7-456b-bbf6-1138134512f355C1 4.2689867 -0.344999999 15.9021997 -4.31099987 8.524700160N2 5.13501215 0.155000001 15.9404001 -4.5145998 7.192999840C3 4.2689867 -1.3450000314.7128 -3.70009995 9.142600060O4 3.40296125 0.155000001 16.8477993 -4.63609982 9.216799740C5 3.40296125 -1.84500003 13.8044004 -4.48190022 9.833800320C6 5.13501215 -1.84500003 14.4984999 -2.32500005 9.021900180C7 3.40296125 -2.84500003 12.6850996 -3.89199996 10.42029950O8 2.53693581 -1.34500003 14.0256996 -5.82989979 9.950599670C9 5.13501215 -2.84500003 13.3718996 -1.71510005 9.57170010 C10 4.2689867 -3.3450000312.4768 -2.52690005 10.30370040 C11 6.0010376 -3.3450000313.1861 -0.197699994 9.518600460 O12 4.2689867 -4.3449997911.3504-2.0007 10.87300010 C13 6.86706257 -2.84500003 14.2533998 0.477200001 10.38239960 C14 6.0010376 -4.34499979 13.3220997 0.282200009 8.072199820C15 6.0010376 -0.344999999 15.0630999 -3.75270009 6.293799880C16 5.13501215 1.15499997 16.8644009 -5.49840021 6.612199780C17 6.86706257 0.155000001 15.9217997 -3.08839989 5.213099960C18 6.0010376 1.65499997 17.6989002 -4.8105998 5.527299880C19 6.86706257 1.15499997 16.7672997 -4.15420008 4.512100220C20 7.73308802 1.65499997 17.5881996 -3.50929999 3.425499920O21 8.59911346 1.15499997 17.7602005 -2.30870008 3.427000050N22 7.73308802 2.65499997 18.1315994 -4.26660013 2.451900010C23 8.59911346 3.15499997 17.8808002 -5.71519995 2.39000010C24 6.86706257 3.15499997 18.9881992 -3.66799998 1.415799980C25 8.59911346 4.15500021 17.4267006 -6.06699991 0.9686999920C26 6.86706257 4.15500021 18.4778996 -4.12370014 0.04399999980O27 7.73308802 4.65500021 18.3707008 -5.5454998 0.03030000070 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.81116581 2.5723905600 9.20969391 3.2626619301 6.25648165 3.2626619302 6.65501022 2.5723905603 9.20969391 4.0473384904 8.81116581 4.7376098605 6.65501022 4.7376098606 6.25648165 4.04733849057           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/10213243546576800Hcdf3ecc9-6256-4d19-9cff-bd299636a952Hcdf3ecc9-6256-4d19-9cff-bd299636a952ڷ=qHwC<@C?5z]YH\Tp.??R??R?z?R?R?z?R?z?z?z?z? =?z?z?z?z?z?zz?z?zhigh?`low?p8SV6 CtVb?=A:R Compound43g9nM@B mH`?@mH`)/x>?V@d/?R.@7i?π7@A#`rH `!@8$AuhMKo6dß Z@ß `k&?I@ ?ȭV5 g?v±Vh_@? @  @ U?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?R?z?z?z?z?z?z?z?zz?R?z?R?zno?ᙙyes?8C  HggQQQ Qz@Rz@QQ z@-?\)+?z@8GzBϫ/L ?`?6?#8@ 2C9 pKi?N *2D6 affinity category?*KBBB category?@0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate??P-gp category?PPB90 category?RhERG pIC50?ﷵlogP? logS?Z@SڌFФXlz?;>?z`?;>?b~?n?f> ?;`?’`?Yp?;`?A|?q?ʀ?p?P & `DlзO@/?o"x%U@ȀV]yy n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??ŀ?9?ŀ?r? ?Me`?C7 &ڠ? ?Vf?׀?y ?B?A?̲?+?n0 z ??ح-M˔d6j??šp???ϐ?О?ϐ?.?ϐ?ϐ?.?r??Яd?ͺ?p?? H??$?V@?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC[C@H]2C(N)=O OSA$6870f05e-b7e6-4572-91ba-56bc3e8cf2f041C1 4.2689867 0.376669466 15.9182997 -4.32000017 8.501899720N2 5.13501215 0.876669466 16.1989002 -4.08379984 7.204999920C3 4.2689867 -0.623330534 14.7308998 -3.70740008 9.12189960O4 3.40296125 0.876669466 16.6427994 -5.04269981 9.158900260C5 3.40296125 -1.12333059 13.8035002 -4.49300003 9.782999990C6 5.13501215 -1.12333059 14.5376997 -2.32680011 9.033699990C7 3.40296125 -2.12333059 12.6862001 -3.90159988 10.37180040O8 2.53693581 -0.623330534 14.0040998 -5.84649992 9.868000030C9 5.13501215 -2.12333059 13.4138002 -1.71430004 9.586199760 C10 4.2689867 -2.62333059 12.4988003 -2.53119993 10.28750040 C11 6.0010376 -2.62333059 13.2504997 -0.193599999 9.569499970 O12 4.2689867 -3.62333059 11.3738003 -2.00289989 10.85750010 C13 6.86706257 -2.12333059 14.3608999 0.447699994 10.40419960 C14 6.0010376 -3.62333059 13.3383999 0.312999994 8.128499980C15 5.23954058 1.87119138 15.4119997 -3.2342999 6.299099920C16 6.04855728 0.469932824 17.3488998 -4.62939978 6.461500170C17 4.49639559 2.54032207 14.0045004 -3.76270008 6.194300170C18 6.21768808 2.07910299 16.0951004 -3.28329992 4.916100030C19 6.71768808 1.21307766 16.9090996 -4.60430002 4.976299760O20 3.54533911 2.23130488 13.0628004 -3.00880003 6.319900040N21 4.70430708 3.51846957 13.7922001 -5.07299995 5.960899830 5.67194796 -0.8133305910 2.86602545 -2.4333305402 -0.9333305360 6.5379734 -2.933330540 3.7320509 -3.933330540 7.17706251 -2.660266160 7.40399837 -1.813330530 6.55706263 -1.586394910 5.38103771 -3.623330590 6.0010376 -4.243330480 6.62103748 -3.623330590 4.66072083 1.649003270! 5.73855734 -0.0670028850" 6.55014801 0.1055059060# 6.78408623 2.331279750$ 6.02609777 2.668758150% 7.13254881 0.7523278590& 7.21927881 1.577504520' 4.24355745 3.933330540( 5.29396248 3.71006012042                  !"#$%&'(  OSA$6870f05e-b7e6-4572-91ba-56bc3e8cf2f041C1 4.2689867 0.376669466 15.9182997 -4.32000017 8.501899720N2 5.13501215 0.876669466 16.1989002 -4.08379984 7.204999920C3 4.2689867 -0.623330534 14.7308998 -3.70740008 9.12189960O4 3.40296125 0.876669466 16.6427994 -5.04269981 9.158900260C5 3.40296125 -1.12333059 13.8035002 -4.49300003 9.782999990C6 5.13501215 -1.12333059 14.5376997 -2.32680011 9.033699990C7 3.40296125 -2.12333059 12.6862001 -3.90159988 10.37180040O8 2.53693581 -0.623330534 14.0040998 -5.84649992 9.868000030C9 5.13501215 -2.12333059 13.4138002 -1.71430004 9.586199760 C10 4.2689867 -2.62333059 12.4988003 -2.53119993 10.28750040 C11 6.0010376 -2.62333059 13.2504997 -0.193599999 9.569499970 O12 4.2689867 -3.62333059 11.3738003 -2.00289989 10.85750010 C13 6.86706257 -2.12333059 14.3608999 0.447699994 10.40419960 C14 6.0010376 -3.62333059 13.3383999 0.312999994 8.128499980C15 5.23954058 1.87119138 15.4119997 -3.2342999 6.299099920C16 6.04855728 0.469932824 17.3488998 -4.62939978 6.461500170C17 4.49639559 2.54032207 14.0045004 -3.76270008 6.194300170C18 6.21768808 2.07910299 16.0951004 -3.28329992 4.916100030C19 6.71768808 1.21307766 16.9090996 -4.60430002 4.976299760O20 3.54533911 2.23130488 13.0628004 -3.00880003 6.319900040N21 4.70430708 3.51846957 13.7922001 -5.07299995 5.960899830 5.67194796 -0.8133305910 2.86602545 -2.4333305402 -0.9333305360 6.5379734 -2.933330540 3.7320509 -3.933330540 7.17706251 -2.660266160 7.40399837 -1.813330530 6.55706263 -1.586394910 5.38103771 -3.623330590 6.0010376 -4.243330480 6.62103748 -3.623330590 4.66072083 1.649003270! 5.73855734 -0.0670028850" 6.55014801 0.1055059060# 6.78408623 2.331279750$ 6.02609777 2.668758150% 7.13254881 0.7523278590& 7.21927881 1.577504520' 4.24355745 3.933330540( 5.29396248 3.71006012042                   !!""##$$%%&&''(()00H2d734030-f024-4487-92ec-80f32b4093a9H2d734030-f024-4487-92ec-80f32b4093a9ڷ=qHwC<@+?5z]YH\Tp.?R??R?z?z?RRR?RzRz?z?z?R?z@Rhigh?əlow?陙8R`Lmж?=A:R Compound44g9nM@B m?أ@mTq J ?phgq ?l鮀/`?   F H@@I`o@$AuhMKo6d3+ҟ݀3+ b߀@?b߀+@?K@D`~?q~4`Ŋy ?ҷ@O@ ?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(??R??z?z?z?z?z?z?z?z?R?z?? =?z??zno?(yes?׮8C  HggQQQ((Q@RQQ(@-?\)+?z@8GzBϫ/L ?? (@?є 2C9 pKi? *2D6 affinity category?*KBBB category?@0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?[߀P-gp category?r PPB90 category?5?hERG pIC50?;logP?ﰙlogS?@SڌFФXlz?I?h?I?by@? ?۷ ?Ël?¬>@?'xe ?υ ˹?S?1?9`?y?i$֡`Ж{@5?l@x%U@ȀV]yy n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK?????3?"@?G?%?"@?n@ى?)ڏ ???Y?%Ԡ??B``ف??ح-M˔d6j?O?:$?O?d?̨L?U,?̨L? ?̨L?̨L? ??5|???̨L?г&????žd@`?=pIpO솗X\CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC[C@H](C2)C(N)=O zOSA$cdcea6a4-1561-4a27-b3c3-660e61a9cca941C1 4.2689867 1.10135257 15.8353996 -4.31260014 8.558699610N2 5.13501215 1.6013525715.9586 -4.33500004 7.216800210C3 4.2689867 0.10135255 14.6532001 -3.69099998 9.179599760O4 3.40296125 1.6013525716.698 -4.81010008 9.25679970C5 3.40296125 -0.398647457 13.7302999 -4.46700001 9.858099940C6 5.13501215 -0.398647457 14.4604998 -2.31139994 9.074500080C7 3.40296125 -1.39864743 12.6178999 -3.86680007 10.44750020O8 2.53693581 0.1013525513.9305 -5.81939983 9.959500310C9 5.13501215 -1.39864743 13.3411999 -1.69079995 9.62740040 C10 4.2689867 -1.89864743 12.4309998 -2.49749994 10.34640030 C11 6.0010376 -1.89864743 13.1788998 -0.170300007 9.59169960 O12 4.2689867 -2.89864755 11.3107004 -1.96080005 10.91779990 C13 6.86706257 -1.39864743 14.2672997 0.478899986 10.44900040 C14 6.0010376 -2.89864755 13.3046999 0.322299987 8.14879990C15 6.04855728 1.19461596 15.1372995 -3.56890011 6.268000130C16 5.23954058 2.59587455 16.9435005 -5.12669992 6.457399850C17 6.71768808 1.93776071 15.6203003 -3.93079996 4.847599980C18 6.21768808 2.80378604 16.3113995 -5.30600023 5.054599760C19 7.7122097 1.83323228 14.4528999 -4.05389977 3.902800080O20 8.11894703 0.91968679414.2858 -5.07859993 3.275599960N21 8.29999542 2.64224935 13.5944004 -3.02559996 3.754499910 5.67194796 -0.0886474550 2.86602545 -1.7086474902 -0.2086474450 6.5379734 -2.208647250 3.7320509 -3.208647490 7.17706251 -1.935583110 7.40399837 -1.088647370 6.55706263 -0.861711740 5.38103771 -2.898647550 6.0010376 -3.518647430 6.62103748 -2.898647550 5.73855734 0.6576802730! 6.55014753 0.8301890490" 5.17473316 3.212478160# 4.61954069 2.595874550$ 6.93987608 1.358940840% 6.78408623 3.05596280& 6.02609777 3.39344120' 8.04781818 3.208647490( 8.91659832 2.57744169042                  !"#$%&'(  OSA$cdcea6a4-1561-4a27-b3c3-660e61a9cca941C1 4.2689867 1.10135257 15.8353996 -4.31260014 8.558699610N2 5.13501215 1.6013525715.9586 -4.33500004 7.216800210C3 4.2689867 0.10135255 14.6532001 -3.69099998 9.179599760O4 3.40296125 1.6013525716.698 -4.81010008 9.25679970C5 3.40296125 -0.398647457 13.7302999 -4.46700001 9.858099940C6 5.13501215 -0.398647457 14.4604998 -2.31139994 9.074500080C7 3.40296125 -1.39864743 12.6178999 -3.86680007 10.44750020O8 2.53693581 0.1013525513.9305 -5.81939983 9.959500310C9 5.13501215 -1.39864743 13.3411999 -1.69079995 9.62740040 C10 4.2689867 -1.89864743 12.4309998 -2.49749994 10.34640030 C11 6.0010376 -1.89864743 13.1788998 -0.170300007 9.59169960 O12 4.2689867 -2.89864755 11.3107004 -1.96080005 10.91779990 C13 6.86706257 -1.39864743 14.2672997 0.478899986 10.44900040 C14 6.0010376 -2.89864755 13.3046999 0.322299987 8.14879990C15 6.04855728 1.19461596 15.1372995 -3.56890011 6.268000130C16 5.23954058 2.59587455 16.9435005 -5.12669992 6.457399850C17 6.71768808 1.93776071 15.6203003 -3.93079996 4.847599980C18 6.21768808 2.80378604 16.3113995 -5.30600023 5.054599760C19 7.7122097 1.83323228 14.4528999 -4.05389977 3.902800080O20 8.11894703 0.91968679414.2858 -5.07859993 3.275599960N21 8.29999542 2.64224935 13.5944004 -3.02559996 3.754499910 5.67194796 -0.0886474550 2.86602545 -1.7086474902 -0.2086474450 6.5379734 -2.208647250 3.7320509 -3.208647490 7.17706251 -1.935583110 7.40399837 -1.088647370 6.55706263 -0.861711740 5.38103771 -2.898647550 6.0010376 -3.518647430 6.62103748 -2.898647550 5.73855734 0.6576802730! 6.55014753 0.8301890490" 5.17473316 3.212478160# 4.61954069 2.595874550$ 6.93987608 1.358940840% 6.78408623 3.05596280& 6.02609777 3.39344120' 8.04781818 3.208647490( 8.91659832 2.57744169042                   !!""##$$%%&&''(()00H5417394b-bc67-48a0-8db3-d7937ffc9006H5417394b-bc67-48a0-8db3-d7937ffc9006ڷ=qHwC<@??5z]YH\Tp.?R?R?R?R?z?R?zz?z?zz?zz?z??z?zRzhigh? low? =8 OIՑSsms?=A:R Compound45g9nM@B AY?& ?eY|&?uB( ? ?`c*C?#*# c<SS@O?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?P?P?zz?P?z?z?z?z?z?z?Pz?z?z?P?P?P?P?z?P?z?P?Pno?(yes?€8C  Hgg?RRQR??z`?R =zzzzzzQ =R`zR` =zR?z?z-?Q+?ҏ\ 8GzBϫ/L ? ?x@?푠 2C9 pKi?着*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?@HIA category?k`"Hyde pKi estimate?AP-gp category?`PPB90 category?(hERG pIC50?logP? logS?\SڌFФXlz? ?F. ?gv?˔?Q@?8U`? ?;?،z??) ? `?`? `?) ?͝S?Я?` ?` @r@?x%U@ȀV]yy ?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??ʙ: ?K@?@??IJ"?$^?v ?%1?U?ʄ?ʄ?ʄ?ʄ?ʄ??`?P"?ѧ?\?ʄ?reN`?@?ʄ?)?϶?϶@  ?ح-M˔d6j?@?c?$vS7 W0W?V@?@?[?[?[?[?[?p?`?xQ?GQ?n ?G??@?@@'?=pIpO솗XxCCN([C@@H]1CCN(C1)CC2=CC=CC=C2)C(=O)C3=C(O)C=C(O)C(=C3)C(C)COSA$10f7d097-8109-4487-9ef7-bf005d235b4d58C1 4.2689867 -1.13924754 15.7349997 -4.17430019 8.519900320N2 5.13501215 -0.639247596 15.8667002 -4.07130003 7.182499890C3 4.2689867 -2.13924766 14.5750999 -3.56680012 9.194600110O4 3.40296125 -0.63924759616.5709 -4.7730999 9.168899540C5 3.40296125 -2.6392476613.6636-4.3599 9.868399620C6 5.13501215 -2.63924766 14.3919001 -2.18269992 9.145600320C7 3.40296125 -3.63924766 12.5725002 -3.77340007 10.50899980O8 2.53693581 -2.13924766 13.8542995 -5.71680021 9.914500240C9 5.13501215 -3.63924766 13.2931004 -1.574200039.75070 C10 4.2689867 -4.13924742 12.3950996 -2.3998000610.46350 C11 6.0010376 -4.13924742 13.1435003 -0.0522000007 9.775400160 O12 4.2689867 -5.13924742 11.2951002 -1.87580001 11.08409980 C13 6.0010376 -5.13924742 14.24629970.5546 10.64529990 C14 6.86706257 -3.63924766 13.2585001 0.494800001 8.351099970C15 5.13501215 0.360752434 17.0207005 -4.67479992 6.511499880C16 6.0010376 -1.13924754 14.8561001 -3.35549998 6.399799820C17 4.32599497 0.948537707 16.5678997 -5.84250021 5.615600110C18 5.94402885 0.948537707 17.6744003 -3.65709996 5.548699860C19 6.86706257 -0.639247596 13.7804003 -4.33920002 5.934899810N20 4.63501215 1.89959419 16.9200001 -5.48409986 4.224599840C21 5.63501215 1.89959419 18.0545998-4.5309 4.327000140C22 4.04722691 2.7086112517.3013 -6.67539978 3.454400060C23 4.45396328 3.62215662 17.4708004 -6.30289984 2.004100080C24 5.44848537 3.72668505 16.3682003 -6.24350023 1.172299980C25 3.86617804 4.4311738 18.7280006 -6.01490021 1.506800060C26 5.85522175 4.64023066 16.5237007 -5.90180016 -0.1580999940C27 4.27291489 5.34471893 18.8834991 -5.67309999 0.1764000060C28 5.2674365 5.44924736 17.7817001 -5.61899996 -0.6564999820 5.67194796 -2.329247710 2.86602545 -3.949247602 -2.44924760 6.0010376 -3.519247530 3.7320509 -5.449247360! 5.38103771 -5.139247420" 6.0010376 -5.75924730# 6.62103748 -5.139247420$ 7.17706251 -4.176183220% 7.40399837 -3.329247710& 6.55706263 -3.102311850' 5.6874361 0.07927837220( 5.6025095 -1.614195110) 6.39956617 -1.614194990* 3.75959682 1.200714470+ 4.01599503 0.4116019610, 6.2540288 0.4116019610-6.510427 1.200714350. 7.17706251 -1.176183340/ 7.40399837 -0.32924750400 6.55706263 -0.10231189401 6.24146366 2.0284993602 5.57020473 2.5161976803 3.53322363 3.0553107304 3.61653876 2.2626204505 5.81291246 3.2250945606 3.24957442 4.3663663907 6.47182512 4.7050385508 3.90848804 5.8463096609 5.51961327 6.0156455060            ! " # $ % &'()*+,-./0123456789 kOSA$10f7d097-8109-4487-9ef7-bf005d235b4d58C1 4.2689867 -1.13924754 15.7349997 -4.17430019 8.519900320N2 5.13501215 -0.639247596 15.8667002 -4.07130003 7.182499890C3 4.2689867 -2.13924766 14.5750999 -3.56680012 9.194600110O4 3.40296125 -0.63924759616.5709 -4.7730999 9.168899540C5 3.40296125 -2.6392476613.6636-4.3599 9.868399620C6 5.13501215 -2.63924766 14.3919001 -2.18269992 9.145600320C7 3.40296125 -3.63924766 12.5725002 -3.77340007 10.50899980O8 2.53693581 -2.13924766 13.8542995 -5.71680021 9.914500240C9 5.13501215 -3.63924766 13.2931004 -1.574200039.75070 C10 4.2689867 -4.13924742 12.3950996 -2.3998000610.46350 C11 6.0010376 -4.13924742 13.1435003 -0.0522000007 9.775400160 O12 4.2689867 -5.13924742 11.2951002 -1.87580001 11.08409980 C13 6.0010376 -5.13924742 14.24629970.5546 10.64529990 C14 6.86706257 -3.63924766 13.2585001 0.494800001 8.351099970C15 5.13501215 0.360752434 17.0207005 -4.67479992 6.511499880C16 6.0010376 -1.13924754 14.8561001 -3.35549998 6.399799820C17 4.32599497 0.948537707 16.5678997 -5.84250021 5.615600110C18 5.94402885 0.948537707 17.6744003 -3.65709996 5.548699860C19 6.86706257 -0.639247596 13.7804003 -4.33920002 5.934899810N20 4.63501215 1.89959419 16.9200001 -5.48409986 4.224599840C21 5.63501215 1.89959419 18.0545998-4.5309 4.327000140C22 4.04722691 2.7086112517.3013 -6.67539978 3.454400060C23 4.45396328 3.62215662 17.4708004 -6.30289984 2.004100080C24 5.44848537 3.72668505 16.3682003 -6.24350023 1.172299980C25 3.86617804 4.4311738 18.7280006 -6.01490021 1.506800060C26 5.85522175 4.64023066 16.5237007 -5.90180016 -0.1580999940C27 4.27291489 5.34471893 18.8834991 -5.67309999 0.1764000060C28 5.2674365 5.44924736 17.7817001 -5.61899996 -0.6564999820 5.67194796 -2.329247710 2.86602545 -3.949247602 -2.44924760 6.0010376 -3.519247530 3.7320509 -5.449247360! 5.38103771 -5.139247420" 6.0010376 -5.75924730# 6.62103748 -5.139247420$ 7.17706251 -4.176183220% 7.40399837 -3.329247710& 6.55706263 -3.102311850' 5.6874361 0.07927837220( 5.6025095 -1.614195110) 6.39956617 -1.614194990* 3.75959682 1.200714470+ 4.01599503 0.4116019610, 6.2540288 0.4116019610-6.510427 1.200714350. 7.17706251 -1.176183340/ 7.40399837 -0.32924750400 6.55706263 -0.10231189401 6.24146366 2.0284993602 5.57020473 2.5161976803 3.53322363 3.0553107304 3.61653876 2.2626204505 5.81291246 3.2250945606 3.24957442 4.3663663907 6.47182512 4.7050385508 3.90848804 5.8463096609 5.51961327 6.0156455060          ! " !# "$ #% $& %' &(')(*)+*,+-,.-/.0/102132435465768798:9;00H55d7b644-e0cf-4e4d-8b1d-4d083b3dc1b1H55d7b644-e0cf-4e4d-8b1d-4d083b3dc1b1ڷ=qHwC<@ ?5z]YH\Tp.?z???R?T?Tz?T?z?'?R?R?R?R?R?z?R??z?R?R?z?'?R??z?zhigh?33@low?ٙ8XML鷁a?=A:R Compound46g9nM@B _ ?¥`_ l$65`,? ?65`?-"@?|?߈?Np`bdo` `b⓾@?b$AuhMKo6d۞\ Xx@ F@?Xd`?v"N|*ך?pL@|@ OQ ?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?R?z?R?R?z?Rz?R?zno? @yes?Q8C  HggRRR=p=pRz@@RR\@-?p+?z@8GzBϫ/L ?? ? 2C9 pKi?*2D6 affinity category?*KBBB category? 0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?P-gp category?ZPPB90 category?hhERG pIC50?j logP?logS?nSڌFФXlz? +?k? +?W`?* ?؇?@&`?´w?`N?{`bj?8 ?C?˦?LJʠ?C@W@?[@x%U@ȀV]yy n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??џ?*?џ??b`?̰?``?Yy?̰? {?O ? ?DЀ?D??DЀ?ˎ?ح-M˔d6j?}Shh@ph@}(p;?$׈@C?=pIpO솗XJCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(CO)C2 OSA$4650b425-0c5c-4576-bb8e-d49feadf62c338C1 4.2689867 0.646446586 15.8689003 -4.36329985 8.537899970N2 5.13501215 1.14644659 15.9331999 -4.51569986 7.200300220C3 4.2689867 -0.353553385 14.6858997 -3.73600006 9.151599880O4 3.40296125 1.14644659 16.7852993 -4.74819994 9.238400460C5 3.40296125 -0.853553414 13.7756996 -4.5019002 9.858099940C6 5.13501215 -0.853553414 14.4794998 -2.36159992 9.011199950C7 3.40296125 -1.85355341 12.6625996 -3.89630008 10.44040010O8 2.53693581 -0.353553385 13.9893999 -5.84919977 9.994099620C9 5.13501215 -1.85355341 13.3589001 -1.73650002 9.556500430 C10 4.2689867 -2.3535533 12.4619999 -2.53200006 10.30420020 C11 6.0010376 -2.3535533 13.1821003 -0.219099998 9.481499670 O12 4.2689867 -3.353553311.3413 -1.99039996 10.87030030 C13 6.86706257 -1.8535534114.2549 0.46200001210.33360 C14 6.0010376 -3.3535533 13.3183002 0.238999993 8.028100010C15 6.10093784 0.88762754215.0091 -4.34399986 6.069300170C16 5.39383078 2.1123724 16.9605999 -4.92070007 6.228899960C17 6.35975695 1.85355341 15.8233004 -5.402999885.31320C18 7.22578239 2.3535533 16.0387993 -5.08879995 3.831500050O19 7.22578239 3.3535533 16.8036995 -6.13479996 3.229000090 5.67194796 -0.5435534120 2.86602545 -2.1635534802 -0.6635534170 6.5379734 -2.663553240 3.7320509 -3.663553480 7.17706251 -2.39048910 7.40399837 -1.543553350 6.55706263 -1.316617730 5.38103771 -3.35355330 6.0010376 -3.973553180 6.62103748 -3.35355330 5.94047022 0.2887535390 6.69981194 0.7271597390 5.5542984 2.711246490! 4.79495668 2.272840020" 6.27883053 2.468249320# 7.43783474 1.770943880$ 7.83636332 2.461215260% 7.7627182 3.66355348039                  !"#$%  OSA$4650b425-0c5c-4576-bb8e-d49feadf62c338C1 4.2689867 0.646446586 15.8689003 -4.36329985 8.537899970N2 5.13501215 1.14644659 15.9331999 -4.51569986 7.200300220C3 4.2689867 -0.353553385 14.6858997 -3.73600006 9.151599880O4 3.40296125 1.14644659 16.7852993 -4.74819994 9.238400460C5 3.40296125 -0.853553414 13.7756996 -4.5019002 9.858099940C6 5.13501215 -0.853553414 14.4794998 -2.36159992 9.011199950C7 3.40296125 -1.85355341 12.6625996 -3.89630008 10.44040010O8 2.53693581 -0.353553385 13.9893999 -5.84919977 9.994099620C9 5.13501215 -1.85355341 13.3589001 -1.73650002 9.556500430 C10 4.2689867 -2.3535533 12.4619999 -2.53200006 10.30420020 C11 6.0010376 -2.3535533 13.1821003 -0.219099998 9.481499670 O12 4.2689867 -3.353553311.3413 -1.99039996 10.87030030 C13 6.86706257 -1.8535534114.2549 0.46200001210.33360 C14 6.0010376 -3.3535533 13.3183002 0.238999993 8.028100010C15 6.10093784 0.88762754215.0091 -4.34399986 6.069300170C16 5.39383078 2.1123724 16.9605999 -4.92070007 6.228899960C17 6.35975695 1.85355341 15.8233004 -5.402999885.31320C18 7.22578239 2.3535533 16.0387993 -5.08879995 3.831500050O19 7.22578239 3.3535533 16.8036995 -6.13479996 3.229000090 5.67194796 -0.5435534120 2.86602545 -2.1635534802 -0.6635534170 6.5379734 -2.663553240 3.7320509 -3.663553480 7.17706251 -2.39048910 7.40399837 -1.543553350 6.55706263 -1.316617730 5.38103771 -3.35355330 6.0010376 -3.973553180 6.62103748 -3.35355330 5.94047022 0.2887535390 6.69981194 0.7271597390 5.5542984 2.711246490! 4.79495668 2.272840020" 6.27883053 2.468249320# 7.43783474 1.770943880$ 7.83636332 2.461215260% 7.7627182 3.66355348039                   !!""##$$%%&00Hacd9c808-00cd-4817-a348-8f0e6a8e951cHacd9c808-00cd-4817-a348-8f0e6a8e951cڷ=qHwC<@/?5z]YH\Tp.?z?z?z????Rz?z?zz?zz?z?z??z?zhigh?Qlow? @8JKFR?=A:R Compound47g9nM@B (@(? 3 @?8?+3? ?L@n`? H@<`Ӏ Ǐk`=jBP@?b$AuhMKo6d  Ӻ8!z?|V~q?Oͬ5\?;>`Әɝ!Hȧ'?O@GH`@ @?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z?R?z?R??z?z??zno?yes?ff`8C  HggRRR((R QRRQ -?+?z@8GzBϫ/L ?E?ֽ`?ևL` 2C9 pKi? *2D6 affinity category?*KBBB category? 0BBB log([brain]:[blood])?=HIA category?k`"Hyde pKi estimate? P-gp category?PPB90 category??|hERG pIC50?logP?٠logS? SڌFФXlz? `?? `?@? ?ͻ?6r@?‹2?}?~$ ?/?E`?\?@?rw~O`@ *?D x%U@ȀV]yy n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??]?( ?]??̸@?I ?֑3ߠ?̸@?9r`F ?6 u`Ɵd`?O`??ߣ?Y1?k#ʠ?d`?ح-M˔d6j?;?T?;?0?ϱ?@?ͯ??ϱ?ͯ??Ŵ?ʸ?x??ϱ?7?К|?C?e?Ƽ@Z?=pIpO솗X\CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC[C@H](C2)C(O)=O LOSA$70e1ed28-67d9-4c45-a2b1-6c100863a27940C1 4.2689867 1.30378318 15.7733002 -4.3670001 8.524299620N2 5.13501215 1.80378318 15.7662001 -4.60010004 7.196899890C3 4.2689867 0.303783208 14.6134996 -3.72410011 9.165399550O4 3.40296125 1.80378318 16.7353001 -4.69169998 9.193499570C5 3.40296125 -0.196216792 13.6971998 -4.48120022 9.873700140C6 5.13501215 -0.196216792 14.4349003-2.3434 9.049400330C7 3.40296125 -1.19621682 12.6062002 -3.86100006 10.48209950O8 2.53693581 0.30378320813.8834 -5.83479977 9.985600470C9 5.13501215 -1.19621682 13.3365002 -1.70319998 9.621199610 C10 4.2689867 -1.69621682 12.4336004 -2.49070001 10.36999990 C11 6.0010376 -1.6962168213.1917 -0.181199998 9.572400090 O12 4.2689867 -2.69621682 11.3333998 -1.93400002 10.96129990 C13 6.86706257 -1.19621682 14.2923002 0.463099986 10.41759970 C14 6.0010376 -2.6962168213.3153 0.296700001 8.124099730C15 6.04855728 1.39704657 16.9078999 -5.09250021 6.404799940C16 5.23954058 2.79830503 14.6164999 -4.41160011 6.300000190C17 6.71768808 2.14019132 16.2689991 -5.76609993 5.164700030C18 6.21768808 3.00621676 15.0665998 -4.82870007 4.883999820C19 7.7122097 2.03566289 17.2283993 -5.77909994 4.002799990O20 8.11894703 1.12211752 18.2768993 -4.94099998 3.988699910O21 8.29999542 2.84467983 17.0538998 -6.54360008 3.083499910 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790! 6.55014753 1.03261960" 5.17473269 3.414908650# 4.61954069 2.798305030$ 6.93987608 1.561371450% 6.78408623 3.258393530& 6.0260973 3.595871690' 8.91659832 2.77987218041                  !"#$%&'  OSA$70e1ed28-67d9-4c45-a2b1-6c100863a27940C1 4.2689867 1.30378318 15.7733002 -4.3670001 8.524299620N2 5.13501215 1.80378318 15.7662001 -4.60010004 7.196899890C3 4.2689867 0.303783208 14.6134996 -3.72410011 9.165399550O4 3.40296125 1.80378318 16.7353001 -4.69169998 9.193499570C5 3.40296125 -0.196216792 13.6971998 -4.48120022 9.873700140C6 5.13501215 -0.196216792 14.4349003-2.3434 9.049400330C7 3.40296125 -1.19621682 12.6062002 -3.86100006 10.48209950O8 2.53693581 0.30378320813.8834 -5.83479977 9.985600470C9 5.13501215 -1.19621682 13.3365002 -1.70319998 9.621199610 C10 4.2689867 -1.69621682 12.4336004 -2.49070001 10.36999990 C11 6.0010376 -1.6962168213.1917 -0.181199998 9.572400090 O12 4.2689867 -2.69621682 11.3333998 -1.93400002 10.96129990 C13 6.86706257 -1.19621682 14.2923002 0.463099986 10.41759970 C14 6.0010376 -2.6962168213.3153 0.296700001 8.124099730C15 6.04855728 1.39704657 16.9078999 -5.09250021 6.404799940C16 5.23954058 2.79830503 14.6164999 -4.41160011 6.300000190C17 6.71768808 2.14019132 16.2689991 -5.76609993 5.164700030C18 6.21768808 3.00621676 15.0665998 -4.82870007 4.883999820C19 7.7122097 2.03566289 17.2283993 -5.77909994 4.002799990O20 8.11894703 1.12211752 18.2768993 -4.94099998 3.988699910O21 8.29999542 2.84467983 17.0538998 -6.54360008 3.083499910 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790! 6.55014753 1.03261960" 5.17473269 3.414908650# 4.61954069 2.798305030$ 6.93987608 1.561371450% 6.78408623 3.258393530& 6.0260973 3.595871690' 8.91659832 2.77987218041                   !!""##$$%%&&''(00H5e2eef69-2279-4258-90cd-85b33b7c3c24H5e2eef69-2279-4258-90cd-85b33b7c3c24ڷ=qHwC<@+?5z]YH\Tp.??z??R?z??Rz?R?R?RRz?z?z?z@?z?z?zhigh?ۅlow?=p87n jJK{V\d?=A:R Compound48g9nM@B cp?rg cpLhr* y @|@2ʀt ? H`RH`?vJ<%ՠ?@h_h_h_?b$AuhMKo6dÛv`"Ûv`Y8(@{ '?C&(@?#t2 ??a@_@ _@u @˛?Ȅ߀d@d@d@@@?8d+@]/{?ݝ?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(zz?zz?R?z?z?Rz?z?zzz?z? >zno?Gyes?G 8C  HggR-?`+? =8GzBϫ/L ?*?!`?- 2C9 pKi?*2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?Qn@HIA category?k`"Hyde pKi estimate?`@P-gp category?jPPB90 category?@hERG pIC50? logP?logS?§ SڌFФXlz?l)??l)? :@??O ?iK@?~ ? 4 @?hj?i0?,??ʁ??,?tT ?K?Ũ `??̍ ?kh?kh?kh@?x%U@ȀV]yy ?G?G?G?G??G?G?G?G?G?Glow?high? medium?very high?8¸2@fehK??mX?΍@?mX?/?˝)?`?a`[@`?˝)?@V?C9@?@?@?+@?`?+@?@?:p`??`?@?t?-?-?-@M?ح-M˔d6j?gp?g?x?# ??sXض?sX?ض?܄?2?5x?(??(?5x}r@ʋ@Ȍ ??2 ?2 ?2 @Oe?=pIpO솗XjCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)OCC(=O)NC(C)(C)CTOSA$7daa8b6a-de20-429f-b6b1-4e45c6682aaa60C1 4.2689867 -0.77801269315.8069 -4.29949999 8.572500230N2 5.13501215 -0.278012693 15.9661999 -4.2565999 7.234799860C3 4.2689867 -1.77801275 14.6246996 -3.67810011 9.193699840O4 3.40296125 -0.278012693 16.6364994 -4.85570002 9.265999790C5 3.40296125 -2.27801275 13.6810999 -4.45889997 9.837400440C6 5.13501215 -2.27801275 14.4530001 -2.29340005 9.124199870C7 3.40296125 -3.27801275 12.5691004-3.8592 10.42749980O8 2.53693581 -1.77801275 13.8606997 -5.81640005 9.904100420C9 5.13501215 -3.27801275 13.3346996 -1.67219996 9.67829990 C10 4.2689867 -3.77801275 12.4028997 -2.4849999 10.36180020 C11 6.0010376 -3.7780127513.1945 -0.149000004 9.682499890 O12 4.2689867 -4.77801275 11.2821999 -1.94799995 10.93210030 C13 6.86706257 -3.27801275 14.2912998 0.461699992 10.55710030 C14 6.0010376 -4.77801275 13.3285999 0.379500002 8.252900120C15 6.0010376 -0.778012693 15.1417999 -3.36190009 6.410999770C16 5.13501215 0.721987307 16.9717999 -5.09929991 6.573299880C17 6.86706257 -0.278012693 16.0650005 -2.49460006 5.549600120C18 6.0010376 1.22198725 17.8705006 -4.20849991 5.709700110C19 6.86706257 0.721987307 17.0056992 -3.39770007 4.748400210O20 7.73308802 1.22198725 17.8467999 -2.59290004 3.919399980C21 7.73308802 2.22198725 18.8624992 -3.3282001 3.23429990C22 8.59911346 2.72198725 19.7851009 -2.36999989 2.525899890O23 9.46513939 2.22198725 19.5265999 -1.18540001 2.501800060N24 8.59911346 3.72198725 20.8973007 -2.82969999 1.919199940C25 9.46513939 4.22198725 21.1679001 -2.47900009 0.5227000120C26 9.96513939 3.3559618 21.6938992 -1.04410005 0.4499000010C27 10.3311644 4.72198725 22.2155991 -3.43589997 -0.04969999940C28 8.96513939 5.0880127 19.8766994 -2.59080005 -0.2906999890 5.67194796 -1.968012690 2.86602545 -3.588012702 -2.08801270 6.5379734 -4.08801270 3.7320509 -5.08801270! 7.17706251 -3.814948320" 7.40399837 -2.968012570# 6.55706263 -2.741077180$ 5.38103771 -4.778012750% 6.0010376 -5.398012640& 6.62103748 -4.778012750' 5.6025095 -1.252960320( 6.39956617 -1.252960210) 4.9229598 1.304596780* 4.52443123 0.6143254640+ 7.07911491 -0.8606221080, 7.47764349 -0.1703507750- 6.39956617 1.69693470. 5.6025095 1.696934820/ 7.40399837 0.41198727500 7.52103567 2.8045966601 7.1225071 2.1143252802 8.06217766 4.0319871903 9.42820358 3.0459618604 10.2751398 2.8190259905 10.5020752 3.6659617406 10.6411648 4.1850514407 10.8681002 5.0319871908 10.0211639 5.2589230509 9.5020752 5.398012640: 8.65513897 5.62494850; 8.42820358 4.77801275061            ! " # $ % &'()*+,-./0123456789:; OSA$7daa8b6a-de20-429f-b6b1-4e45c6682aaa60C1 4.2689867 -0.77801269315.8069 -4.29949999 8.572500230N2 5.13501215 -0.278012693 15.9661999 -4.2565999 7.234799860C3 4.2689867 -1.77801275 14.6246996 -3.67810011 9.193699840O4 3.40296125 -0.278012693 16.6364994 -4.85570002 9.265999790C5 3.40296125 -2.27801275 13.6810999 -4.45889997 9.837400440C6 5.13501215 -2.27801275 14.4530001 -2.29340005 9.124199870C7 3.40296125 -3.27801275 12.5691004-3.8592 10.42749980O8 2.53693581 -1.77801275 13.8606997 -5.81640005 9.904100420C9 5.13501215 -3.27801275 13.3346996 -1.67219996 9.67829990 C10 4.2689867 -3.77801275 12.4028997 -2.4849999 10.36180020 C11 6.0010376 -3.7780127513.1945 -0.149000004 9.682499890 O12 4.2689867 -4.77801275 11.2821999 -1.94799995 10.93210030 C13 6.86706257 -3.27801275 14.2912998 0.461699992 10.55710030 C14 6.0010376 -4.77801275 13.3285999 0.379500002 8.252900120C15 6.0010376 -0.778012693 15.1417999 -3.36190009 6.410999770C16 5.13501215 0.721987307 16.9717999 -5.09929991 6.573299880C17 6.86706257 -0.278012693 16.0650005 -2.49460006 5.549600120C18 6.0010376 1.22198725 17.8705006 -4.20849991 5.709700110C19 6.86706257 0.721987307 17.0056992 -3.39770007 4.748400210O20 7.73308802 1.22198725 17.8467999 -2.59290004 3.919399980C21 7.73308802 2.22198725 18.8624992 -3.3282001 3.23429990C22 8.59911346 2.72198725 19.7851009 -2.36999989 2.525899890O23 9.46513939 2.22198725 19.5265999 -1.18540001 2.501800060N24 8.59911346 3.72198725 20.8973007 -2.82969999 1.919199940C25 9.46513939 4.22198725 21.1679001 -2.47900009 0.5227000120C26 9.96513939 3.3559618 21.6938992 -1.04410005 0.4499000010C27 10.3311644 4.72198725 22.2155991 -3.43589997 -0.04969999940C28 8.96513939 5.0880127 19.8766994 -2.59080005 -0.2906999890 5.67194796 -1.968012690 2.86602545 -3.588012702 -2.08801270 6.5379734 -4.08801270 3.7320509 -5.08801270! 7.17706251 -3.814948320" 7.40399837 -2.968012570# 6.55706263 -2.741077180$ 5.38103771 -4.778012750% 6.0010376 -5.398012640& 6.62103748 -4.778012750' 5.6025095 -1.252960320( 6.39956617 -1.252960210) 4.9229598 1.304596780* 4.52443123 0.6143254640+ 7.07911491 -0.8606221080, 7.47764349 -0.1703507750- 6.39956617 1.69693470. 5.6025095 1.696934820/ 7.40399837 0.41198727500 7.52103567 2.8045966601 7.1225071 2.1143252802 8.06217766 4.0319871903 9.42820358 3.0459618604 10.2751398 2.8190259905 10.5020752 3.6659617406 10.6411648 4.1850514407 10.8681002 5.0319871908 10.0211639 5.2589230509 9.5020752 5.398012640: 8.65513897 5.62494850; 8.42820358 4.77801275061           ! !" "# #$ $% %& &''(())**++,,--..//00112233445566778899::;;<00H517a7ce8-65b0-48ff-bec5-0dbe743cdc29H517a7ce8-65b0-48ff-bec5-0dbe743cdc29ڷ=qHwC<@M?5z]YH\Tp.?R?z?R??z?Rz?zzzzz?R?z?zRzhigh?ff`low?8LuN5ß_?W ?=A:R Compound49g9nM@B \@?\@{Tf8@Rb`Qei`8P?'Ó@@`R``@@? ki`~=~(v@(?z?R?z?R?z?R?R?z?z??z??z?z?z?z?z?z?zzno?G yes?p8C  HggRRR =` =`R@R@RzzR-?Q+?z@8GzBϫ/L ??]`? 2C9 pKi?>@*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?M@P-gp category?땁 PPB90 category?hERG pIC50?_logP?@logS?{`SڌFФXlz??`??ҧ`?ԉ?̬?5[?&`?D 8@?6&9?[?? ?NK? ??9`? `?>h?@?+?'??u@g@@?@x%U@ȀV]yy ?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??|y?h!?|y??A?X?)@i$`?A?``?@0@???ï?_̠?ï????d?Ǐ`?A?A?A?A?ѩ=@ ?ح-M˔d6j? ?~@? ?ל?\?ל?Ā ?? ?d?((?p????p?P`??ל????m??@*?=pIpO솗XlCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)OC3=C(C=CC=C3)C#NOSA$8624a30e-c3e6-44b1-9a16-f8e7691e800452C1 4.2689867 -0.34499999915.6931 -4.29020023 8.52849960N2 5.13501215 0.15500000115.7872 -4.29419994 7.183899880C3 4.2689867 -1.34500003 14.5387001 -3.65210009 9.184000020O4 3.40296125 0.155000001 16.5587006 -4.81759977 9.200099950C5 3.40296125 -1.84500003 13.6224003 -4.41580009 9.885000230C6 5.13501215 -1.84500003 14.3654003 -2.26920009 9.089300160C7 3.40296125 -2.84500003 12.5366001 -3.80029988 10.50720020O8 2.53693581 -1.3450000313.8034 -5.77169991 9.975999830C9 5.13501215 -2.84500003 13.2721004-1.6329 9.675200460 C10 4.2689867 -3.34500003 12.3691998 -2.42770004 10.41619970 C11 6.0010376 -3.34500003 13.1336002 -0.109800003 9.649600030 O12 4.2689867 -4.34499979 11.2740002 -1.87530005 11.02050020 C13 6.86706257 -2.84500003 14.2365999 0.51700002 10.50479980 C14 6.0010376 -4.34499979 13.2594995 0.389499992 8.208900450C15 6.0010376 -0.344999999 14.6163998 -3.98830009 6.35069990C16 5.13501215 1.15499997 17.0641003 -4.59870005 6.523900030C17 6.86706257 0.155000001 14.4153004 -5.12720013 5.346000190C18 6.0010376 1.65499997 16.8409004 -5.73199987 5.51770020C19 6.86706257 1.15499997 15.7094002 -5.34089994 4.557499890O20 7.73308802 1.65499997 15.5152998 -6.38100004 3.596899990C21 7.73308802 2.65499997 16.2453995 -6.30940008 2.455300090C22 8.59911346 3.15499997 15.7040005 -6.76090002 1.243899940C23 6.86706257 3.15499997 17.5282001 -5.78420019 2.480999950C24 9.46513939 2.65499997 14.3775997 -7.29939985 1.204100010C25 8.59911346 4.15500021 16.4654999 -6.68200016 0.07519999890C26 6.86706257 4.15500021 18.2700996 -5.71150017 1.318400030N27 10.3311644 2.15499997 13.3254995 -7.72669983 1.172600030C28 7.73308802 4.65500021 17.7411003 -6.16219997 0.1202000010 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210! 7.17706251 -3.38193560" 7.40399837 -2.534999850# 6.55706263 -2.308064460$ 5.38103771 -4.344999790% 6.0010376 -4.964999680& 6.62103748 -4.344999790' 5.6025095 -0.81994760( 6.39956617 -0.8199474810) 4.9229598 1.737609390* 4.52443123 1.047338130+ 7.07911491 -0.4276093840, 7.47764349 0.2626619040- 6.39956617 2.129947420. 5.6025095 2.129947660/ 7.40399837 0.84499996900 6.33012676 2.8450000301 9.13604927 4.4650001502 6.33012676 4.4650001503 7.73308802 5.2750001054            ! " # $ % &'()*+,-./0123 9OSA$8624a30e-c3e6-44b1-9a16-f8e7691e800452C1 4.2689867 -0.34499999915.6931 -4.29020023 8.52849960N2 5.13501215 0.15500000115.7872 -4.29419994 7.183899880C3 4.2689867 -1.34500003 14.5387001 -3.65210009 9.184000020O4 3.40296125 0.155000001 16.5587006 -4.81759977 9.200099950C5 3.40296125 -1.84500003 13.6224003 -4.41580009 9.885000230C6 5.13501215 -1.84500003 14.3654003 -2.26920009 9.089300160C7 3.40296125 -2.84500003 12.5366001 -3.80029988 10.50720020O8 2.53693581 -1.3450000313.8034 -5.77169991 9.975999830C9 5.13501215 -2.84500003 13.2721004-1.6329 9.675200460 C10 4.2689867 -3.34500003 12.3691998 -2.42770004 10.41619970 C11 6.0010376 -3.34500003 13.1336002 -0.109800003 9.649600030 O12 4.2689867 -4.34499979 11.2740002 -1.87530005 11.02050020 C13 6.86706257 -2.84500003 14.2365999 0.51700002 10.50479980 C14 6.0010376 -4.34499979 13.2594995 0.389499992 8.208900450C15 6.0010376 -0.344999999 14.6163998 -3.98830009 6.35069990C16 5.13501215 1.15499997 17.0641003 -4.59870005 6.523900030C17 6.86706257 0.155000001 14.4153004 -5.12720013 5.346000190C18 6.0010376 1.65499997 16.8409004 -5.73199987 5.51770020C19 6.86706257 1.15499997 15.7094002 -5.34089994 4.557499890O20 7.73308802 1.65499997 15.5152998 -6.38100004 3.596899990C21 7.73308802 2.65499997 16.2453995 -6.30940008 2.455300090C22 8.59911346 3.15499997 15.7040005 -6.76090002 1.243899940C23 6.86706257 3.15499997 17.5282001 -5.78420019 2.480999950C24 9.46513939 2.65499997 14.3775997 -7.29939985 1.204100010C25 8.59911346 4.15500021 16.4654999 -6.68200016 0.07519999890C26 6.86706257 4.15500021 18.2700996 -5.71150017 1.318400030N27 10.3311644 2.15499997 13.3254995 -7.72669983 1.172600030C28 7.73308802 4.65500021 17.7411003 -6.16219997 0.1202000010 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210! 7.17706251 -3.38193560" 7.40399837 -2.534999850# 6.55706263 -2.308064460$ 5.38103771 -4.344999790% 6.0010376 -4.964999680& 6.62103748 -4.344999790' 5.6025095 -0.81994760( 6.39956617 -0.8199474810) 4.9229598 1.737609390* 4.52443123 1.047338130+ 7.07911491 -0.4276093840, 7.47764349 0.2626619040- 6.39956617 2.129947420. 5.6025095 2.129947660/ 7.40399837 0.84499996900 6.33012676 2.8450000301 9.13604927 4.4650001502 6.33012676 4.4650001503 7.73308802 5.2750001054          ! " !# "$ #% $& %' &(')(*)+*,+-,.-/.0/10213243500H4287e7a8-bffa-486e-882d-1b8389862810H4287e7a8-bffa-486e-882d-1b8389862810ڷ=qHwC<@ ?5z]YH\Tp.?z?R?z?33@??33@?R?z?R??z??zzzz?zzz?z?33@?33@?????Pzhigh?(low?׮8ݷfNЧ"c\?=A:R Compound50g9nM@B ?P<??P<?B*~qZ/ր@\\I@ ;hԌu?gX|Ű`s? \?[<?nzj@hJ`uuuhJ`~?b$AuhMKo6d` `PN '@¢?dz$ 㥤?'`ZS`?2?[?yLo4`??GA`?I@q?o @ ?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z?z?z?z?zz?z?zno?yes?8C  Hggzzzz׮`z׮`GG?z?z?z =`?zzzzzzz-?\)+?G 8GzBϫ/L ?Z? @?fĀ 2C9 pKi?ﮞ*2D6 affinity category?BBB category? 0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?bP-gp category?PPB90 category?웥hERG pIC50?JրlogP?v logS?ISڌFФXlz?@??@?ӟ?O@?7?Ua{`?5f?A`B ?Α ?P`?`?P ?d?P?jJ?(r ?ؼ@`? N ?> ??֠??> @|?Fx%U@ȀV]yy ?-t?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??7N?3?7N??]?n@?W@6?]?SZ? ?.??t`?ĵ?{u`ː@?e@?S?`?]?]?]?]?]@ >W@?ح-M˔d6j?@?I8?@?XyPzM0z?@ ?qb?Hzz??IPyPyPyPyPyP@ ?=pIpO솗XrCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)[C@@H]2CCN(C2)CC3=CC=CC=C3/OSA$7866a53a-3d8b-448c-9741-936e268d4d4755C1 4.2689867 -1.1392475415.6854 -4.24650002 8.527099610N2 5.13501215 -0.639247596 15.7062998 -4.35179996 7.183599950C3 4.2689867 -2.1392476614.5379 -3.61240005 9.198399540O4 3.40296125 -0.639247596 16.6116009 -4.67939997 9.185299870C5 3.40296125 -2.63924766 13.6386003 -4.37830019 9.918700220C6 5.13501215 -2.63924766 14.3537998 -2.23119998 9.099100110C7 3.40296125 -3.63924766 12.5591002 -3.76659989 10.55560020O8 2.53693581 -2.13924766 13.8301001 -5.73250008 10.01410010C9 5.13501215 -3.63924766 13.2660999 -1.59899998 9.699700360 C10 4.2689867 -4.13924742 12.3809996 -2.39580011 10.46010020 C11 6.0010376 -4.13924742 13.1169004 -0.0771000013 9.668100360 O12 4.2689867 -5.13924742 11.2923002 -1.84730005 11.07940010 C13 6.0010376 -5.13924742 14.2145004 0.560899973 10.52219960 C14 6.86706257 -3.6392476613.2409 0.417600006 8.225600240C15 5.13501215 0.360752434 16.9859009 -4.4387002 6.475599770C16 6.0010376 -1.13924754 14.4496002 -4.37919998 6.431399820C17 4.32599497 0.948537707 17.0266991 -5.68300009 5.553699970C18 5.94402885 0.948537707 17.1331997 -3.28390002 5.449999810N19 4.63501215 1.89959419 18.0100994-5.3427 4.503600120C20 5.63501215 1.89959419 18.0942001 -3.87459993 4.397099970C21 4.04722691 2.7086112517.6348 -5.94320011 3.216399910C22 4.45396328 3.6221566218.7486 -5.73759985 2.222500090C23 5.44848537 3.72668505 18.6224003 -4.782899861.23060C24 3.86617804 4.4311738 19.8988991 -6.49959993 2.305799960C25 5.85522175 4.64023066 19.6441002 -4.59439993 0.3188000020C26 4.27291489 5.34471893 20.9206009 -6.31110001 1.394099950C27 5.2674365 5.44924736 20.7922993 -5.36000013 0.3989999890 5.67194796 -2.329247710 2.86602545 -3.949247602 -2.44924760 6.0010376 -3.519247530 3.7320509 -5.449247360 5.38103771 -5.139247420! 6.0010376 -5.75924730" 6.62103748 -5.139247420# 7.17706251 -4.176183220$ 7.40399837 -3.329247710% 6.55706263 -3.102311850& 5.6874361 0.07927837220' 5.69103765 -1.676183340( 6.5379734 -1.449247480) 6.31103754 -0.602311790* 3.75959682 1.200714470+ 4.01599503 0.4116019610, 6.2540288 0.4116019610-6.510427 1.200714350. 6.24146366 2.028499360/ 5.57020473 2.5161976800 3.53322363 3.0553107301 3.61653876 2.2626204502 5.81291246 3.2250945603 3.24957442 4.3663663904 6.47182512 4.7050385505 3.90848804 5.8463096606 5.51961327 6.0156455057             ! " # $ %&'()*+,-./0123456 OSA$7866a53a-3d8b-448c-9741-936e268d4d4755C1 4.2689867 -1.1392475415.6854 -4.24650002 8.527099610N2 5.13501215 -0.639247596 15.7062998 -4.35179996 7.183599950C3 4.2689867 -2.1392476614.5379 -3.61240005 9.198399540O4 3.40296125 -0.639247596 16.6116009 -4.67939997 9.185299870C5 3.40296125 -2.63924766 13.6386003 -4.37830019 9.918700220C6 5.13501215 -2.63924766 14.3537998 -2.23119998 9.099100110C7 3.40296125 -3.63924766 12.5591002 -3.76659989 10.55560020O8 2.53693581 -2.13924766 13.8301001 -5.73250008 10.01410010C9 5.13501215 -3.63924766 13.2660999 -1.59899998 9.699700360 C10 4.2689867 -4.13924742 12.3809996 -2.39580011 10.46010020 C11 6.0010376 -4.13924742 13.1169004 -0.0771000013 9.668100360 O12 4.2689867 -5.13924742 11.2923002 -1.84730005 11.07940010 C13 6.0010376 -5.13924742 14.2145004 0.560899973 10.52219960 C14 6.86706257 -3.6392476613.2409 0.417600006 8.225600240C15 5.13501215 0.360752434 16.9859009 -4.4387002 6.475599770C16 6.0010376 -1.13924754 14.4496002 -4.37919998 6.431399820C17 4.32599497 0.948537707 17.0266991 -5.68300009 5.553699970C18 5.94402885 0.948537707 17.1331997 -3.28390002 5.449999810N19 4.63501215 1.89959419 18.0100994-5.3427 4.503600120C20 5.63501215 1.89959419 18.0942001 -3.87459993 4.397099970C21 4.04722691 2.7086112517.6348 -5.94320011 3.216399910C22 4.45396328 3.6221566218.7486 -5.73759985 2.222500090C23 5.44848537 3.72668505 18.6224003 -4.782899861.23060C24 3.86617804 4.4311738 19.8988991 -6.49959993 2.305799960C25 5.85522175 4.64023066 19.6441002 -4.59439993 0.3188000020C26 4.27291489 5.34471893 20.9206009 -6.31110001 1.394099950C27 5.2674365 5.44924736 20.7922993 -5.36000013 0.3989999890 5.67194796 -2.329247710 2.86602545 -3.949247602 -2.44924760 6.0010376 -3.519247530 3.7320509 -5.449247360 5.38103771 -5.139247420! 6.0010376 -5.75924730" 6.62103748 -5.139247420# 7.17706251 -4.176183220$ 7.40399837 -3.329247710% 6.55706263 -3.102311850& 5.6874361 0.07927837220' 5.69103765 -1.676183340( 6.5379734 -1.449247480) 6.31103754 -0.602311790* 3.75959682 1.200714470+ 4.01599503 0.4116019610, 6.2540288 0.4116019610-6.510427 1.200714350. 6.24146366 2.028499360/ 5.57020473 2.5161976800 3.53322363 3.0553107301 3.61653876 2.2626204502 5.81291246 3.2250945603 3.24957442 4.3663663904 6.47182512 4.7050385505 3.90848804 5.8463096606 5.51961327 6.0156455057           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/10213243546576800H742e765a-ba0b-429e-ba0c-6a0008a21d57H742e765a-ba0b-429e-ba0c-6a0008a21d57ڷ=qHwC<@&?5z]YH\Tp.?z?z?z?33??z?(?z???z??z?z?z?Q?z?zz?z??33?????high?€low?z8ϴ̤F擨s[u?=A:R Compound51g9nM@B fr?]frnzrD?ՠt1נ?a{p ?ǟT`%M@Pn@ @?b$AuhMKo6dff郗t`G8 Z?@t`d+`?@ @??Uw@nm@̹UB@O`?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?Q?z?Q?z?z?z?z?z?z?z?z?z??Q?z?zno?G yes?G8C  HggR G \)-? @+?8GzBϫ/L ?`?+? 2C9 pKi? *2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?lmHIA category?k`"Hyde pKi estimate?f??M ?\ @@?x%U@ȀV]yy n| n| n| HڠHڠn| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK???@??? b@?O`?ۦ. ? b@?4 ?`R`@Z?,"`?͆??ԭ"a?{5 ?ح-M˔d6j??{??(`?j8??p?j8?p?L?0?B?j8?$ P?B@$Y`?=pIpO솗XLCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(=O)C2 8OSA$70d936e7-3bae-4bcc-a2a7-bb5203a7b81836C1 4.2689867 1.3037831815.8539 -4.22480011 8.580900190N2 5.13501215 1.80378318 16.0512009 -4.1230998 7.251500130C3 4.2689867 0.303783208 14.6571999 -3.6256001 9.19600010O4 3.40296125 1.80378318 16.6616993 -4.81549978 9.271900180C5 3.40296125 -0.196216792 13.7370996 -4.4211998 9.855299950C6 5.13501215 -0.196216792 14.4477997 -2.24749994 9.104700090C7 3.40296125 -1.19621682 12.6107998 -3.84220004 10.43949990O8 2.53693581 0.303783208 13.9535999 -5.77199984 9.943300250C9 5.13501215 -1.19621682 13.3147001 -1.64769995 9.652500150 C10 4.2689867 -1.6962168212.4073 -2.47429991 10.35219960 C11 6.0010376 -1.69621682 13.1332998 -0.129099995 9.632699970 O12 4.2689867 -2.69621682 11.2741003 -1.95860004 10.91759970 C13 6.86706257 -1.19621682 14.2052002 0.524200022 10.50749970 C14 6.0010376 -2.69621682 13.2660999 0.381700009 8.196599960C15 6.04855728 1.39704657 15.5581999 -3.03900003 6.394199850C16 5.23954058 2.79830503 16.8010006 -5.07620001 6.421299930C17 6.71768808 2.14019132 15.9975004 -3.32640004 4.974599840C18 6.21768808 3.00621676 16.3731003 -4.79979992 4.966800210O19 7.7122097 2.03566289 16.0424004 -2.55240011 4.048799990 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960 5.17473269 3.414908650! 4.61954069 2.798305030" 6.78408623 3.258393530# 6.0260973 3.59587169037                  !"#  OSA$70d936e7-3bae-4bcc-a2a7-bb5203a7b81836C1 4.2689867 1.3037831815.8539 -4.22480011 8.580900190N2 5.13501215 1.80378318 16.0512009 -4.1230998 7.251500130C3 4.2689867 0.303783208 14.6571999 -3.6256001 9.19600010O4 3.40296125 1.80378318 16.6616993 -4.81549978 9.271900180C5 3.40296125 -0.196216792 13.7370996 -4.4211998 9.855299950C6 5.13501215 -0.196216792 14.4477997 -2.24749994 9.104700090C7 3.40296125 -1.19621682 12.6107998 -3.84220004 10.43949990O8 2.53693581 0.303783208 13.9535999 -5.77199984 9.943300250C9 5.13501215 -1.19621682 13.3147001 -1.64769995 9.652500150 C10 4.2689867 -1.6962168212.4073 -2.47429991 10.35219960 C11 6.0010376 -1.69621682 13.1332998 -0.129099995 9.632699970 O12 4.2689867 -2.69621682 11.2741003 -1.95860004 10.91759970 C13 6.86706257 -1.19621682 14.2052002 0.524200022 10.50749970 C14 6.0010376 -2.69621682 13.2660999 0.381700009 8.196599960C15 6.04855728 1.39704657 15.5581999 -3.03900003 6.394199850C16 5.23954058 2.79830503 16.8010006 -5.07620001 6.421299930C17 6.71768808 2.14019132 15.9975004 -3.32640004 4.974599840C18 6.21768808 3.00621676 16.3731003 -4.79979992 4.966800210O19 7.7122097 2.03566289 16.0424004 -2.55240011 4.048799990 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960 5.17473269 3.414908650! 4.61954069 2.798305030" 6.78408623 3.258393530# 6.0260973 3.59587169037                   !!""##$00Hf18d9b9c-c47b-4d12-9ffb-b43c351499a0Hf18d9b9c-c47b-4d12-9ffb-b43c351499a0ڷ=qHwC<@T?5z]YH\Tp.????z?R?zRR?Rz?z?zz?zhigh?(low?€8aNGK r?=A:R Compound52g9nM@B ? ?XI?,+`?/ ?ie9?ʽ dk`b)?{'?b$AuhMKo6d8Ԁ|&-` ?ԕ?7a`?ʿ9r?o6 9((@ ?)`8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?R?z?z?R?zz?Qzz?Q?zz?R?z?zno?Qyes?ҏ\ 8C  Hgg?z(?zzzzzQzQPz?z?z-?`+?`8GzBϫ/L ?Ǡ@??ж'@ 2C9 pKi?*2D6 affinity category?BBB category?B0BBB log([brain]:[blood])?uI HIA category?k`"Hyde pKi estimate?KP-gp category?7KPPB90 category?hERG pIC50?logP?ϣlogS? SڌFФXlz?l?А@?ێL@?ԋ??-؀?Α@? `_`?'?M?io@?@?Y`? ? @\?x%U@ȀV]yy ??1?-t?1?1?1?low?Ehigh? medium?H very high?H 8¸2@fehK?? ?}?E@? !@?`?*@ܗ@?&?i' ܒ?|F?͜_`??|F?&?Ҟ?Ҟ@ᜠ?ح-M˔d6j??e?"p@?`? ?`?](?? ?{??À??@)?=pIpO솗XHCCCN(C)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C OSA$40d333bf-8888-4e4e-85f3-b97e484fd1b939C1 4.2689867 0.654999971 15.8339996 -4.31150007 8.550800320N2 5.13501215 1.15499997 15.9485998 -4.34859991 7.208399770C3 4.2689867 -0.344999999 14.6519003 -3.69029999 9.172100070O4 3.40296125 1.15499997 16.7042999 -4.79530001 9.248900410C5 3.40296125 -0.84500002913.7261 -4.46740007 9.845399860C6 5.13501215 -0.845000029 14.4619999 -2.30990005 9.072799680C7 3.40296125 -1.8450000312.6138 -3.867700110.43540O8 2.53693581 -0.344999999 13.9233999 -5.82070017 9.941300390C9 5.13501215 -1.84500003 13.3430004 -1.68949997 9.626399990 C10 4.2689867 -2.3450000312.4298 -2.49760008 10.34000020 C11 6.0010376 -2.34500003 13.1836996 -0.168500006 9.597000120 O12 4.2689867 -3.34500003 11.3094997 -1.96109998 10.91180040 C13 6.0010376 -3.34500003 14.2707996 0.474900007 10.46039960 C14 6.86706257 -1.8450000313.3146 0.330399998.15660C15 5.13501215 2.15499997 14.9102001 -3.74760008 6.36770010C16 6.0010376 0.654999971 17.1114998 -4.99020004 6.590000150C17 6.0010376 2.65499997 14.0394001 -4.85169983 5.764999870C18 6.0010376 3.65499997 14.4343996 -5.07229996 4.303500180 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 4.9229598 2.737609390 4.52443123 2.047338010 5.69103765 0.1180642170 6.5379734 0.3449999690! 6.31103754 1.191935780" 6.21308994 2.072390560# 6.61161852 2.762661930$ 6.62103748 3.654999970% 6.0010376 4.27500010& 5.38103771 3.65499997039                  !"#$%&  OSA$40d333bf-8888-4e4e-85f3-b97e484fd1b939C1 4.2689867 0.654999971 15.8339996 -4.31150007 8.550800320N2 5.13501215 1.15499997 15.9485998 -4.34859991 7.208399770C3 4.2689867 -0.344999999 14.6519003 -3.69029999 9.172100070O4 3.40296125 1.15499997 16.7042999 -4.79530001 9.248900410C5 3.40296125 -0.84500002913.7261 -4.46740007 9.845399860C6 5.13501215 -0.845000029 14.4619999 -2.30990005 9.072799680C7 3.40296125 -1.8450000312.6138 -3.867700110.43540O8 2.53693581 -0.344999999 13.9233999 -5.82070017 9.941300390C9 5.13501215 -1.84500003 13.3430004 -1.68949997 9.626399990 C10 4.2689867 -2.3450000312.4298 -2.49760008 10.34000020 C11 6.0010376 -2.34500003 13.1836996 -0.168500006 9.597000120 O12 4.2689867 -3.34500003 11.3094997 -1.96109998 10.91180040 C13 6.0010376 -3.34500003 14.2707996 0.474900007 10.46039960 C14 6.86706257 -1.8450000313.3146 0.330399998.15660C15 5.13501215 2.15499997 14.9102001 -3.74760008 6.36770010C16 6.0010376 0.654999971 17.1114998 -4.99020004 6.590000150C17 6.0010376 2.65499997 14.0394001 -4.85169983 5.764999870C18 6.0010376 3.65499997 14.4343996 -5.07229996 4.303500180 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 4.9229598 2.737609390 4.52443123 2.047338010 5.69103765 0.1180642170 6.5379734 0.3449999690! 6.31103754 1.191935780" 6.21308994 2.072390560# 6.61161852 2.762661930$ 6.62103748 3.654999970% 6.0010376 4.27500010& 5.38103771 3.65499997039                   !!""##$$%%&&00H99444eec-45f5-4049-9ad6-d5cf075ae427H99444eec-45f5-4049-9ad6-d5cf075ae427ڷ=qHwC<@C?5z]YH\Tp.??R?z?z?R?z?z?z?z?????high?׮low?(8lqP }B+]-rU?=A:R Compound53g9nM@B S"'?( S"'f5dH?O@d? vB@j?U 3X~Rz3XPY?b$AuhMKo6dP@P3PDB`s?$ Ph3 ?&˰3"ݜɥǠPݜ@@?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?R?z?R?z?z?z?z?R?z?z?R?z?z?z?R?R?zno? =yes? 8C  Hgg?z?z?z?zzə?zzə?z?z?z?z?z-?ff`+?8GzBϫ/L ?@?ʃ_?ɂ 2C9 pKi?Q`*2D6 affinity category?BBB category?E0BBB log([brain]:[blood])?@HIA category?k`"Hyde pKi estimate?AYP-gp category?O@PPB90 category?`hERG pIC50?% logP?MlogS?SڌFФXlz??ѐ??Ӑ?<`??>``??X QT?"??[?$?`?[@[}?<`x%U@ȀV]yy ??1??1?1??1?-t??low?Ehigh? medium?H very high?H 8¸2@fehK??,??,?&?̀?'?Ӹ?̀?D@?y&v ?f@?4^?,?f@@2G`?ح-M˔d6j 0Hp~0hbۀ?@ۀ@ ]?=pIpO솗XHCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(C)C2 GOSA$1109fbd1-8c9e-4cbf-867b-63edccd768f837C1 4.2689867 1.30144656 15.8407001 -4.34380007 8.539899830N2 5.13501215 1.80144656 15.9244003 -4.44000006 7.198200230C3 4.2689867 0.301446617 14.6618004 -3.71609998 9.161100390O4 3.40296125 1.80144656 16.7360001 -4.77979994 9.237799640C5 3.40296125 -0.198553383 13.7505999 -4.48309994 9.865200040C6 5.13501215 -0.198553383 14.4603004 -2.33990002 9.030300140C7 3.40296125 -1.19855344 12.6415005 -3.87709999 10.45460030O8 2.53693581 0.301446617 13.9595003 -5.83199978 9.991600040C9 5.13501215 -1.19855344 13.3437004 -1.71420002 9.582900050 C10 4.2689867 -1.69855344 12.4457998 -2.51119995 10.32789990 C11 6.0010376 -1.69855344 13.1724997 -0.195600003 9.518400190 O12 4.2689867 -2.69855332 11.3288002 -1.96889997 10.90079980 C13 6.86706257 -1.19855344 14.2495003 0.47569999110.37290 C14 6.0010376 -2.69855332 13.3077002 0.271699995 8.067799570C15 6.10093784 1.54262757 15.0236998 -4.19869995 6.060999870C16 5.39383078 2.76737237 16.9589005 -4.82620001 6.226699830C17 6.35975695 2.5085535 15.8270998 -5.24259996 5.272799970C18 7.22578239 3.0085535 16.0746994 -4.86999989 3.809799910 5.67194796 0.1114466190 2.86602545 -1.508553502-0.008553390390 6.5379734 -2.008553270 3.7320509 -3.00855350 7.17706251 -1.735489130 7.40399837 -0.8885533210 6.55706263 -0.6616177560 5.38103771 -2.698553320 6.0010376 -3.318553210 6.62103748 -2.698553320 5.94047022 0.9437535410 6.69981194 1.382159710 5.5542984 3.366246460 4.79495668 2.927839990! 6.27883053 3.123249290" 7.53578234 2.47161770# 7.7627182 3.318553450$ 6.91578245 3.54548931038                  !"#$  OSA$1109fbd1-8c9e-4cbf-867b-63edccd768f837C1 4.2689867 1.30144656 15.8407001 -4.34380007 8.539899830N2 5.13501215 1.80144656 15.9244003 -4.44000006 7.198200230C3 4.2689867 0.301446617 14.6618004 -3.71609998 9.161100390O4 3.40296125 1.80144656 16.7360001 -4.77979994 9.237799640C5 3.40296125 -0.198553383 13.7505999 -4.48309994 9.865200040C6 5.13501215 -0.198553383 14.4603004 -2.33990002 9.030300140C7 3.40296125 -1.19855344 12.6415005 -3.87709999 10.45460030O8 2.53693581 0.301446617 13.9595003 -5.83199978 9.991600040C9 5.13501215 -1.19855344 13.3437004 -1.71420002 9.582900050 C10 4.2689867 -1.69855344 12.4457998 -2.51119995 10.32789990 C11 6.0010376 -1.69855344 13.1724997 -0.195600003 9.518400190 O12 4.2689867 -2.69855332 11.3288002 -1.96889997 10.90079980 C13 6.86706257 -1.19855344 14.2495003 0.47569999110.37290 C14 6.0010376 -2.69855332 13.3077002 0.271699995 8.067799570C15 6.10093784 1.54262757 15.0236998 -4.19869995 6.060999870C16 5.39383078 2.76737237 16.9589005 -4.82620001 6.226699830C17 6.35975695 2.5085535 15.8270998 -5.24259996 5.272799970C18 7.22578239 3.0085535 16.0746994 -4.86999989 3.809799910 5.67194796 0.1114466190 2.86602545 -1.508553502-0.008553390390 6.5379734 -2.008553270 3.7320509 -3.00855350 7.17706251 -1.735489130 7.40399837 -0.8885533210 6.55706263 -0.6616177560 5.38103771 -2.698553320 6.0010376 -3.318553210 6.62103748 -2.698553320 5.94047022 0.9437535410 6.69981194 1.382159710 5.5542984 3.366246460 4.79495668 2.927839990! 6.27883053 3.123249290" 7.53578234 2.47161770# 7.7627182 3.318553450$ 6.91578245 3.54548931038                   !!""##$$%00Hfdf2d146-1d54-4708-84f3-42d23ef9d0edHfdf2d146-1d54-4708-84f3-42d23ef9d0edڷ=qHwC<@-?5z]YH\Tp.?z?z?z????R?R?Rz? =zR?z??z?zhigh?low?ᙙ8$MM}p~w?=A:R Compound54g9nM@B L##^E  ؂?v?YV<?=XpN<?\@NNNNjI?b$AuhMKo6d?K~wzĥU'`?~@?s[H?H1?|j@ҁ@䅀䅀@ ]?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?@??R?R?z?R?z?z?R?z?zz?@?@no?zyes? @8C  Hgg?zz?zۅ?zpQzzQQ?z?z-?=p+? =8GzBϫ/L ?и>?q@? 2C9 pKi?e*2D6 affinity category?BBB category?]`0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?P-gp category?$PPB90 category?hERG pIC50?slogP?YlogS?cSڌFФXlz???oo?@? ?㵀??Ϲ؀5?Ҁ?{@m@??% @?ӎƠ?|?у/ ??@NB? rx%U@ȀV]yy ???1????1?????????low?Ehigh? medium?H very high?H 8¸2@fehK??? ?x ??9{ ?o?? y?aL?j`?b ? )߫b?K?b ?G?6k@?6k@?xh ?ح-M˔d6j@ ??X??Dx?J`{?\?Q?Q?Q??Q(p@-u@?=pIpO솗XZCO[C@@H]1CCN(C1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C XOSA$e7c7eb01-270b-4b77-a7ac-c397c661f8b041C1 4.2689867 1.30378318 15.7845001 -4.34089994 8.581800460N2 5.13501215 1.80378318 15.8501997 -4.48150015 7.242899890C3 4.2689867 0.303783208 14.6085997 -3.70350003 9.198699950O4 3.40296125 1.8037831816.6938 -4.744900239.28090C5 3.40296125 -0.196216792 13.6752996 -4.46640015 9.877799990C6 5.13501215 -0.196216792 14.4323997 -2.32209992 9.089099880C7 3.40296125 -1.19621682 12.5691004 -3.8513999 10.46329980O8 2.53693581 0.303783208 13.8592997 -5.82079983 9.98369980C9 5.13501215 -1.19621682 13.3196001 -1.68649995 9.638099670 C10 4.2689867 -1.69621682 12.3985004 -2.48029995 10.35779950 C11 6.0010376 -1.69621682 13.1753998 -0.164399996 9.597700120 O12 4.2689867 -2.6962168211.2837 -1.92859995 10.92570020 C13 6.86706257 -1.19621682 14.2707996 0.474599987 10.45349980 C14 6.0010376 -2.69621682 13.3079004 0.322100013 8.153200150C15 6.04855728 1.39704657 16.9221992 -5.16480017 6.504700180C16 5.23954058 2.79830503 14.8555002 -3.98099995 6.276800160C17 6.71768808 2.14019132 16.5872993 -5.05310011 5.002399920C18 6.21768808 3.00621676 15.6365004 -3.82640004 4.947899820O19 7.7122097 2.03566289 17.7702007 -4.81400013 4.237100120C20 8.29999542 2.84467983 17.8880997 -5.63899994 3.076200010 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960! 5.17473269 3.414908650" 4.61954069 2.798305030# 6.93987608 1.561371450$ 6.78408623 3.258393530% 6.0260973 3.595871690& 8.80158615 2.480252740' 8.66442204 3.346270320( 7.79840517 3.20910692042                  !"#$%&'(  OSA$e7c7eb01-270b-4b77-a7ac-c397c661f8b041C1 4.2689867 1.30378318 15.7845001 -4.34089994 8.581800460N2 5.13501215 1.80378318 15.8501997 -4.48150015 7.242899890C3 4.2689867 0.303783208 14.6085997 -3.70350003 9.198699950O4 3.40296125 1.8037831816.6938 -4.744900239.28090C5 3.40296125 -0.196216792 13.6752996 -4.46640015 9.877799990C6 5.13501215 -0.196216792 14.4323997 -2.32209992 9.089099880C7 3.40296125 -1.19621682 12.5691004 -3.8513999 10.46329980O8 2.53693581 0.303783208 13.8592997 -5.82079983 9.98369980C9 5.13501215 -1.19621682 13.3196001 -1.68649995 9.638099670 C10 4.2689867 -1.69621682 12.3985004 -2.48029995 10.35779950 C11 6.0010376 -1.69621682 13.1753998 -0.164399996 9.597700120 O12 4.2689867 -2.6962168211.2837 -1.92859995 10.92570020 C13 6.86706257 -1.19621682 14.2707996 0.474599987 10.45349980 C14 6.0010376 -2.69621682 13.3079004 0.322100013 8.153200150C15 6.04855728 1.39704657 16.9221992 -5.16480017 6.504700180C16 5.23954058 2.79830503 14.8555002 -3.98099995 6.276800160C17 6.71768808 2.14019132 16.5872993 -5.05310011 5.002399920C18 6.21768808 3.00621676 15.6365004 -3.82640004 4.947899820O19 7.7122097 2.03566289 17.7702007 -4.81400013 4.237100120C20 8.29999542 2.84467983 17.8880997 -5.63899994 3.076200010 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960! 5.17473269 3.414908650" 4.61954069 2.798305030# 6.93987608 1.561371450$ 6.78408623 3.258393530% 6.0260973 3.595871690& 8.80158615 2.480252740' 8.66442204 3.346270320( 7.79840517 3.20910692042                   !!""##$$%%&&''(()00Hf8ac1125-1974-4f4f-a8df-e4f1821f28cfHf8ac1125-1974-4f4f-a8df-e4f1821f28cfڷ=qHwC<@b@?5z]YH\Tp.?z?z?R?z?z(?z?z?RR?z?zR?z?R??z?zhigh?`low?`8BIކ]O ۥv?=A:R Compound55g9nM@B L##^E  ؂?v?YV<?=XpN<?\@NNNNjI?b$AuhMKo6d?K~wzĥU'`?~@?s[H?H1?|j@ҁ@䅀䅀@ ]?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?@??R?R?z?R?z?z?R?z?zz?@?@no?zyes? @8C  Hgg?zz?zۅ?zpQzzQQ?z?z-?=p+? =8GzBϫ/L ?КB?ka? 2C9 pKi?e*2D6 affinity category?BBB category?]`0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?޾P-gp category?$PPB90 category?hERG pIC50?slogP?YlogS?cSڌFФXlz???oo?@? ?㵀??Ϲ؀5?Ҁ?{@m@??% @?ӎƠ?|?у/ ??@NB? rx%U@ȀV]yy ???1????1?????????low?Ehigh? medium?H very high?H 8¸2@fehK??? ?x ??9{ ?o?? y?aL?j`?b ? )߫b?K?b ?G?6k@?6k@?xh ?ح-M˔d6j@ ??X??Dx?J`{?\?Q?Q?Q??Q(p@-u@?=pIpO솗XXCO[C@H]1CCN(C1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C ]OSA$66586302-27c2-4f22-8b13-5bac4c52f81441C1 4.2689867 1.30378318 15.7526999 -4.35050011 8.546699520N2 5.13501215 1.80378318 15.7532997 -4.56080008 7.215300080C3 4.2689867 0.303783208 14.5950003 -3.70569992 9.189800260O4 3.40296125 1.80378318 16.7056007 -4.69770002 9.217499730C5 3.40296125 -0.196216792 13.6726999 -4.46269989 9.890199660C6 5.13501215 -0.196216792 14.4247999 -2.32319999 9.083600040C7 3.40296125 -1.19621682 12.5838003 -3.84069991 10.50039960O8 2.53693581 0.303783208 13.8507996 -5.81809998 9.992400170C9 5.13501215 -1.19621682 13.3287001 -1.68069994 9.657400130 C10 4.2689867 -1.69621682 12.4194002 -2.46860003 10.39830020 C11 6.0010376 -1.69621682 13.1928997 -0.157700002 9.61960030 O12 4.2689867 -2.69621682 11.3211002 -1.9098999510.99090 C13 6.86706257 -1.19621682 14.2982998 0.474099994 10.46809960 C14 6.0010376 -2.69621682 13.3175001 0.329699993 8.174699780C15 6.04855728 1.39704657 14.6459999 -4.24410009 6.295100210C16 5.23954058 2.79830503 16.8607998 -5.13789988 6.439700130C17 6.71768808 2.14019132 14.8526001 -5.19029999 5.085899830C18 6.21768808 3.00621676 16.4008999 -5.20979977 4.968200210O19 7.7122097 2.03566289 14.2573004 -4.64940023 3.904700040C20 8.29999542 2.8446798313.0681 -3.89479995 4.146399970 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960! 5.17473269 3.414908650" 4.61954069 2.798305030# 6.93987608 1.561371450$ 6.78408623 3.258393530% 6.0260973 3.595871690& 8.80158615 2.480252740' 8.66442204 3.346270320( 7.79840517 3.20910692042                  !"#$%&'(  OSA$66586302-27c2-4f22-8b13-5bac4c52f81441C1 4.2689867 1.30378318 15.7526999 -4.35050011 8.546699520N2 5.13501215 1.80378318 15.7532997 -4.56080008 7.215300080C3 4.2689867 0.303783208 14.5950003 -3.70569992 9.189800260O4 3.40296125 1.80378318 16.7056007 -4.69770002 9.217499730C5 3.40296125 -0.196216792 13.6726999 -4.46269989 9.890199660C6 5.13501215 -0.196216792 14.4247999 -2.32319999 9.083600040C7 3.40296125 -1.19621682 12.5838003 -3.84069991 10.50039960O8 2.53693581 0.303783208 13.8507996 -5.81809998 9.992400170C9 5.13501215 -1.19621682 13.3287001 -1.68069994 9.657400130 C10 4.2689867 -1.69621682 12.4194002 -2.46860003 10.39830020 C11 6.0010376 -1.69621682 13.1928997 -0.157700002 9.61960030 O12 4.2689867 -2.69621682 11.3211002 -1.9098999510.99090 C13 6.86706257 -1.19621682 14.2982998 0.474099994 10.46809960 C14 6.0010376 -2.69621682 13.3175001 0.329699993 8.174699780C15 6.04855728 1.39704657 14.6459999 -4.24410009 6.295100210C16 5.23954058 2.79830503 16.8607998 -5.13789988 6.439700130C17 6.71768808 2.14019132 14.8526001 -5.19029999 5.085899830C18 6.21768808 3.00621676 16.4008999 -5.20979977 4.968200210O19 7.7122097 2.03566289 14.2573004 -4.64940023 3.904700040C20 8.29999542 2.8446798313.0681 -3.89479995 4.146399970 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960! 5.17473269 3.414908650" 4.61954069 2.798305030# 6.93987608 1.561371450$ 6.78408623 3.258393530% 6.0260973 3.595871690& 8.80158615 2.480252740' 8.66442204 3.346270320( 7.79840517 3.20910692042                   !!""##$$%%&&''(()00H15611ddb-bae3-4a44-8184-5092db5dfae5H15611ddb-bae3-4a44-8184-5092db5dfae5ڷ=qHwC<@+?5z]YH\Tp.?z?z?R?z?z(?z?z?RR?z?zR?z?R??z?zhigh?`low?`8PeLƒQ?=A:R Compound56g9nM@B ?8?e|ݠ??O~@aM>?4E`nj8r3dw^J?s``?V?_Q@?_Q@Ԋ?b$AuhMKo6dǠ͍F %ҍ,?ˏ@a`?A摖 ?Ё[@B@摖>efef@ 4?)`8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?R?R?z?z?z?z?z?z???R?z?zno?zyes? @8C  Hgg?zzRz?zP =Pzpzpzz?z?z-?`+?p8GzBϫ/L ?`??e 2C9 pKi?Ѡ*2D6 affinity category?BBB category?@0BBB log([brain]:[blood])? HIA category?k`"Hyde pKi estimate?G@P-gp category?$PPB90 category?/hERG pIC50?8@logP?vlogS?SڌFФXlz??N?ބ`??nn`? ?v?02?ϼ ?<?±@?@?,?ś??J`?J`@?Px%U@ȀV]yy ?1?1?1low?Ehigh? medium?H very high?H 8¸2@fehK??Z@? ?v@?L@?L?ù?Ɉ?;ݲ`?`?!u ?G@? ?2 ?G@?k`?E?E@@?ح-M˔d6j?1x?so?l?Mm3?? ?p???@E@?=pIpO솗XRCCN(CC(C)=C)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C OSA$1573e1fa-cc49-439f-8936-e958affe611a43C1 4.2689867 0.654999971 15.9463997 -4.27890015 8.566499710N2 5.13501215 1.15499997 16.0863991 -4.31519985 7.226600170C3 4.2689867 -0.344999999 14.7390003 -3.68449998 9.165200230O4 3.40296125 1.15499997 16.8146992 -4.7414999 9.281299590C5 3.40296125 -0.845000029 13.8105001 -4.48430014 9.807399750C6 5.13501215 -0.84500002914.5281 -2.30649996 9.075499530C7 3.40296125 -1.84500003 12.6742001 -3.90980005 10.37619970O8 2.53693581 -0.344999999 14.0285997 -5.83510017 9.893899920C9 5.13501215 -1.84500003 13.3853998 -1.71109998 9.607899670 C10 4.2689867 -2.3450000312.4691 -2.54209995 10.29049970 C11 6.0010376 -2.34500003 13.2010002 -0.192699999 9.590700150 O12 4.2689867 -3.34500003 11.3261995 -2.0308001 10.84020040 C13 6.0010376 -3.34500003 14.2658005 0.460500002 10.47410010 C14 6.86706257 -1.84500003 13.3422003 0.32190001 8.156700130C15 5.13501215 2.1549999715.6152 -3.19359994 6.410299780C16 6.0010376 0.654999971 16.7094994 -5.47609997 6.586200240C17 6.0010376 2.65499997 14.2532997 -3.51609993 5.85139990C18 6.86706257 1.15499997 17.7523003 -5.00080013 5.572500230C19 6.86706257 2.15499997 13.2988005 -2.61989999 5.893899920C20 6.0010376 3.65499997 13.9893999 -4.86969995 5.243899820 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 4.9229598 2.737609390 4.52443123 2.047338010! 5.6025095 0.1800523850" 6.39956617 0.1800524740# 7.17706251 0.6180642840$ 7.40399837 1.465000030% 6.55706263 1.691935660& 6.86706257 1.534999970' 7.40399837 2.464999910( 6.62103748 3.654999970) 6.0010376 4.27500010* 5.38103771 3.65499997043                  !"#$%&'()*  OSA$1573e1fa-cc49-439f-8936-e958affe611a43C1 4.2689867 0.654999971 15.9463997 -4.27890015 8.566499710N2 5.13501215 1.15499997 16.0863991 -4.31519985 7.226600170C3 4.2689867 -0.344999999 14.7390003 -3.68449998 9.165200230O4 3.40296125 1.15499997 16.8146992 -4.7414999 9.281299590C5 3.40296125 -0.845000029 13.8105001 -4.48430014 9.807399750C6 5.13501215 -0.84500002914.5281 -2.30649996 9.075499530C7 3.40296125 -1.84500003 12.6742001 -3.90980005 10.37619970O8 2.53693581 -0.344999999 14.0285997 -5.83510017 9.893899920C9 5.13501215 -1.84500003 13.3853998 -1.71109998 9.607899670 C10 4.2689867 -2.3450000312.4691 -2.54209995 10.29049970 C11 6.0010376 -2.34500003 13.2010002 -0.192699999 9.590700150 O12 4.2689867 -3.34500003 11.3261995 -2.0308001 10.84020040 C13 6.0010376 -3.34500003 14.2658005 0.460500002 10.47410010 C14 6.86706257 -1.84500003 13.3422003 0.32190001 8.156700130C15 5.13501215 2.1549999715.6152 -3.19359994 6.410299780C16 6.0010376 0.654999971 16.7094994 -5.47609997 6.586200240C17 6.0010376 2.65499997 14.2532997 -3.51609993 5.85139990C18 6.86706257 1.15499997 17.7523003 -5.00080013 5.572500230C19 6.86706257 2.15499997 13.2988005 -2.61989999 5.893899920C20 6.0010376 3.65499997 13.9893999 -4.86969995 5.243899820 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 4.9229598 2.737609390 4.52443123 2.047338010! 5.6025095 0.1800523850" 6.39956617 0.1800524740# 7.17706251 0.6180642840$ 7.40399837 1.465000030% 6.55706263 1.691935660& 6.86706257 1.534999970' 7.40399837 2.464999910( 6.62103748 3.654999970) 6.0010376 4.27500010* 5.38103771 3.65499997043                   !!""##$$%%&&''(())**00H231c921c-9871-438e-9987-e8bfd7735008H231c921c-9871-438e-9987-e8bfd7735008ڷ=qHwC<@h?5z]YH\Tp.?z?z?z?R?R?R??z?z?R?R7???R??high?(low? 8IocK{a2q?=A:R Compound57g9nM@B fS?@fS3U`za 1?G `e?r@rq?r@Do DS@?b$AuhMKo6dЃ`T E?T@ @?b'?U0?! ͌zj! @j?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?R?z?z?R?z??z?z?zno?33@yes?33@8C  HggR@ G G R@€?z?z?z-?(+?Q8GzBϫ/L ??[?{ 2C9 pKi?`*2D6 affinity category?*KBBB category?ݠ0BBB log([brain]:[blood])?\HIA category?k`"Hyde pKi estimate?4WP-gp category?\@PPB90 category?+hERG pIC50?=logP?MlogS?SڌFФXlz?F??F?;?{`?D?i@RS?Ž`?x?iO@?Ɩ??i?@?b@x%U@ȀV]yy n| n| n| HڠHڠn| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??Z`?aV?Z`?ր?㩀?p ?5@?㩀?St ?-` D?u[p?)@?u[p??ح-M˔d6j?&?T?&?Ր?&?&?pl?*@?&?pl?*@?Աf??ķ?˒?? ?˒@;@?=pIpO솗XJCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(=O)C2 rOSA$42234e4f-5b02-419b-81f4-15002e24a32333C1 4.2689867 1.30144656 15.8231001 -4.32959986 8.54689980N2 5.13501215 1.80144656 15.9246998 -4.38490009 7.204100130C3 4.2689867 0.301446617 14.6459999 -3.70160007 9.171099660O4 3.40296125 1.80144656 16.7007999 -4.80259991 9.243000030C5 3.40296125 -0.198553383 13.7323999 -4.4696002 9.871100430C6 5.13501215 -0.198553383 14.4485998 -2.32430005 9.047599790C7 3.40296125 -1.1985534412.625 -3.8633999810.46350O8 2.53693581 0.301446617 13.9371996 -5.81990004 9.990400310C9 5.13501215 -1.19855344 13.3338003 -1.69809997 9.603300090 C10 4.2689867 -1.69855344 12.4335003 -2.4962000810.34410 C11 6.0010376 -1.69855344 13.1673002-0.1787 9.546799660 O12 4.2689867 -2.69855332 11.3179998 -1.95369995 10.91940020 C13 6.86706257 -1.19855344 14.2474003 0.484899998 10.40340040 C14 6.0010376 -2.69855332 13.3021002 0.295599997 8.098299980C15 6.10093784 1.54262757 15.1598997 -3.86590004 6.059299950C16 5.39383078 2.76737237 16.8528996 -4.98549986 6.233399870C17 6.35975695 2.5085535 15.6990004 -5.02559996 5.251399990O18 7.22578239 3.0085535 15.3690004 -5.6704998 4.285299780 5.67194796 0.1114466190 2.86602545 -1.508553502-0.008553390390 6.5379734 -2.008553270 3.7320509 -3.00855350 7.17706251 -1.735489130 7.40399837 -0.8885533210 6.55706263 -0.6616177560 5.38103771 -2.698553320 6.0010376 -3.318553210 6.62103748 -2.698553320 5.94047022 0.9437535410 6.69981194 1.382159710 5.5542984 3.366246460 4.79495668 2.92783999034                    OSA$42234e4f-5b02-419b-81f4-15002e24a32333C1 4.2689867 1.30144656 15.8231001 -4.32959986 8.54689980N2 5.13501215 1.80144656 15.9246998 -4.38490009 7.204100130C3 4.2689867 0.301446617 14.6459999 -3.70160007 9.171099660O4 3.40296125 1.80144656 16.7007999 -4.80259991 9.243000030C5 3.40296125 -0.198553383 13.7323999 -4.4696002 9.871100430C6 5.13501215 -0.198553383 14.4485998 -2.32430005 9.047599790C7 3.40296125 -1.1985534412.625 -3.8633999810.46350O8 2.53693581 0.301446617 13.9371996 -5.81990004 9.990400310C9 5.13501215 -1.19855344 13.3338003 -1.69809997 9.603300090 C10 4.2689867 -1.69855344 12.4335003 -2.4962000810.34410 C11 6.0010376 -1.69855344 13.1673002-0.1787 9.546799660 O12 4.2689867 -2.69855332 11.3179998 -1.95369995 10.91940020 C13 6.86706257 -1.19855344 14.2474003 0.484899998 10.40340040 C14 6.0010376 -2.69855332 13.3021002 0.295599997 8.098299980C15 6.10093784 1.54262757 15.1598997 -3.86590004 6.059299950C16 5.39383078 2.76737237 16.8528996 -4.98549986 6.233399870C17 6.35975695 2.5085535 15.6990004 -5.02559996 5.251399990O18 7.22578239 3.0085535 15.3690004 -5.6704998 4.285299780 5.67194796 0.1114466190 2.86602545 -1.508553502-0.008553390390 6.5379734 -2.008553270 3.7320509 -3.00855350 7.17706251 -1.735489130 7.40399837 -0.8885533210 6.55706263 -0.6616177560 5.38103771 -2.698553320 6.0010376 -3.318553210 6.62103748 -2.698553320 5.94047022 0.9437535410 6.69981194 1.382159710 5.5542984 3.366246460 4.79495668 2.92783999034                   !00H693fbe26-6a22-42e1-b9ac-e1e4bc395e17H693fbe26-6a22-42e1-b9ac-e1e4bc395e17ڷ=qHwC<@+?5z]YH\Tp.?R??R?z??z?R?R?R?zQ?z?zz?zhigh?plow?82SRpIݸ-cg?=A:R Compound58g9nM@B U?kUx`IE?/`?ɟ[?Ϡ;?#@?uB`K_muCmٔ?b$AuhMKo6dǘKWǘKӟ` Π?晡?lW@>?J@?X?]"Wi?>=F?>@ X??)`8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(??R??z?z?R?z??z?z??R?z?z?z?z?R??z?(?zno?33@yes?ٙ8C  HggzRzRzR޸Q޸Q޸Q?zzRz?z?z-?\ +?`8GzBϫ/L ?;?q? 2C9 pKi?%*2D6 affinity category?BBB category?f@0BBB log([brain]:[blood])?+HIA category?k`"Hyde pKi estimate? P-gp category?(PPB90 category?/hERG pIC50?윶logP?logS?SڌFФXlz??1??`??ú?) ?™?t@<?Ut?fV?r?y?b@?G@?p1ˀ?p1@x=?v x%U@ȀV]yy ????1??1????1?1?1?1?low?Ehigh? medium?H very high?H 8¸2@fehK??O??O?#F?5?q?2 @?5?eޠ?jH? ـ?{?# ?)H??@S ?@@x?ح-M˔d6j@̀،}[k?g$?^kLk@d@?=pIpO솗XRCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)CC2(C)COC2 OSA$792f0a46-41d6-4210-a0f6-5ebfc53fbedd44C1 4.2689867 0.721987307 15.7846003 -4.35699987 8.54790020N2 5.13501215 1.22198725 15.7709999 -4.62559986 7.227200030C3 4.2689867 -0.278012693 14.6188002 -3.71740007 9.181500430O4 3.40296125 1.22198725 16.7574005 -4.64709997 9.21739960C5 3.40296125 -0.778012693 13.6946001 -4.47849989 9.874799730C6 5.13501215 -0.778012693 14.4428997 -2.33570004 9.073499680C7 3.40296125 -1.77801275 12.5979004 -3.86159992 10.47620010O8 2.53693581 -0.278012693 13.8781996 -5.83309984 9.979000090C9 5.13501215 -1.77801275 13.3390999-1.6983 9.638400080 C10 4.2689867 -2.2780127512.4277 -2.4902999410.37220 C11 6.0010376 -2.27801275 13.1964998 -0.175999999 9.598899840 O12 4.2689867 -3.27801275 11.3220997 -1.93669999 10.95590020 C13 6.0010376 -3.27801275 14.2952003 0.461600006 10.45170020 C14 6.86706257 -1.77801275 13.3252001 0.31099999 8.15419960C15 5.13501215 2.22198725 14.5629997 -4.36749983 6.439799790C16 6.0010376 0.721987307 16.9641991 -5.17589998 6.579400060C17 6.0010376 2.72198725 14.8203001 -3.20670009 5.476799960C18 6.86706257 3.22198725 15.1001997 -3.65019989 4.028500080C19 6.5010376 1.85596192 13.5361004 -2.56900001 4.914100170C20 5.5010376 3.5880127 15.8304005 -2.19320011 6.018700120O21 7.36706257 2.3559618 14.2262001 -2.56850004 3.648200040 5.67194796 -0.4680126910 2.86602545 -2.088012702 -0.5880126950 6.5379734 -2.58801270 3.7320509 -3.58801270 5.38103771 -3.278012750 6.0010376 -3.898012640 6.62103748 -3.278012750 7.17706251 -2.314948320 7.40399837 -1.468012690 6.55706263 -1.241077070 4.9229598 2.804596660! 4.52443123 2.114325280" 5.69103765 0.1850515310# 6.5379734 0.4119873340$ 6.31103754 1.258923050% 7.40399837 3.531987190& 6.55706263 3.758923050' 5.96410179 1.545961860( 6.81103754 1.319026230) 6.0379734 3.898012640* 5.19103765 4.12494850+ 4.96410179 3.27801275045                  !"#$%&'()*+  mOSA$792f0a46-41d6-4210-a0f6-5ebfc53fbedd44C1 4.2689867 0.721987307 15.7846003 -4.35699987 8.54790020N2 5.13501215 1.22198725 15.7709999 -4.62559986 7.227200030C3 4.2689867 -0.278012693 14.6188002 -3.71740007 9.181500430O4 3.40296125 1.22198725 16.7574005 -4.64709997 9.21739960C5 3.40296125 -0.778012693 13.6946001 -4.47849989 9.874799730C6 5.13501215 -0.778012693 14.4428997 -2.33570004 9.073499680C7 3.40296125 -1.77801275 12.5979004 -3.86159992 10.47620010O8 2.53693581 -0.278012693 13.8781996 -5.83309984 9.979000090C9 5.13501215 -1.77801275 13.3390999-1.6983 9.638400080 C10 4.2689867 -2.2780127512.4277 -2.4902999410.37220 C11 6.0010376 -2.27801275 13.1964998 -0.175999999 9.598899840 O12 4.2689867 -3.27801275 11.3220997 -1.93669999 10.95590020 C13 6.0010376 -3.27801275 14.2952003 0.461600006 10.45170020 C14 6.86706257 -1.77801275 13.3252001 0.31099999 8.15419960C15 5.13501215 2.22198725 14.5629997 -4.36749983 6.439799790C16 6.0010376 0.721987307 16.9641991 -5.17589998 6.579400060C17 6.0010376 2.72198725 14.8203001 -3.20670009 5.476799960C18 6.86706257 3.22198725 15.1001997 -3.65019989 4.028500080C19 6.5010376 1.85596192 13.5361004 -2.56900001 4.914100170C20 5.5010376 3.5880127 15.8304005 -2.19320011 6.018700120O21 7.36706257 2.3559618 14.2262001 -2.56850004 3.648200040 5.67194796 -0.4680126910 2.86602545 -2.088012702 -0.5880126950 6.5379734 -2.58801270 3.7320509 -3.58801270 5.38103771 -3.278012750 6.0010376 -3.898012640 6.62103748 -3.278012750 7.17706251 -2.314948320 7.40399837 -1.468012690 6.55706263 -1.241077070 4.9229598 2.804596660! 4.52443123 2.114325280" 5.69103765 0.1850515310# 6.5379734 0.4119873340$ 6.31103754 1.258923050% 7.40399837 3.531987190& 6.55706263 3.758923050' 5.96410179 1.545961860( 6.81103754 1.319026230) 6.0379734 3.898012640* 5.19103765 4.12494850+ 4.96410179 3.27801275045                   !!""##$$%%&&''(())**++,00Hc152608f-3b27-4106-ad99-875bfdacca1eHc152608f-3b27-4106-ad99-875bfdacca1eڷ=qHwC<@ I?5z]YH\Tp.?? =??R?R??zz?R?Rz?R?z?z??R??zhigh?(low? 8,N|eA9[F?=A:R Compound59g9nM@B Hm?6Hmi0@?v0??}@`{F`|Bp`?b$AuhMKo6d=J`=/@ Y-?< ?@Ղ%a[Ǿ @֟@?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?R?R?R?z?R?z??z?z??z?R?@?R?zno?ff`yes?33@8C  Hgg?z?z?z?zzG?zzG?z =(?z?z?z?z?z-?z@+?`8GzBϫ/L ?É: ?s۠?b 2C9 pKi?f *2D6 affinity category?BBB category?=0BBB log([brain]:[blood])?,`HIA category?k`"Hyde pKi estimate? P-gp category?@PPB90 category?hERG pIC50?logP?@logS?݀SڌFФXlz?ӟ?ѭ ?ӟ?Ӳ2`?b`?x?w0`̠?K?$?'@U?7g@??U7?P@?0?,`@?x%U@ȀV]yy ????1???1low?Ehigh? medium?H very high?H 8¸2@fehK??T?߮`?T?G@???Ԅd??c [?{ܛ[_?#8?Ǡ?Q???@!=@?ح-M˔d6j z ?t??X? ?? ǜu;? ????`@w?=pIpO솗XTCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC[C@@H](F)C2 jOSA$241ed299-0659-46aa-b000-d29b18937be437C1 4.2689867 1.30378318 15.8107996 -4.37090015 8.549900050N2 5.13501215 1.80378318 15.8273001 -4.59649992 7.221199990C3 4.2689867 0.303783208 14.6395998 -3.73200011 9.173999790O4 3.40296125 1.80378318 16.7609005 -4.69929981 9.234199520C5 3.40296125 -0.196216792 13.7152004 -4.49240017 9.868000030C6 5.13501215 -0.19621679214.4586 -2.3519001 9.056200030C7 3.40296125 -1.19621682 12.6134005 -3.87599993 10.46030040O8 2.53693581 0.30378320813.9038 -5.84549999 9.981800080C9 5.13501215 -1.1962168213.3497 -1.71519995 9.611900330 C10 4.2689867 -1.69621682 12.4380999 -2.50620008 10.34659960 C11 6.0010376 -1.69621682 13.2011003 -0.193800002 9.561900140 O12 4.2689867 -2.69621682 11.3275995 -1.95319998 10.92169950 C13 6.86706257 -1.19621682 14.2976999 0.453900009 10.40970040 C14 6.0010376 -2.69621682 13.3271999 0.283600003 8.113900180C15 6.04855728 1.39704657 16.9332008 -5.20760012 6.469399930C16 5.23954058 2.79830503 14.7367001 -4.27740002 6.282000060C17 6.71768808 2.14019132 16.5156002 -5.23859978 4.984099860C18 6.21768808 3.00621676 15.4299002 -4.13100004 4.904399870 F19 7.7122097 2.03566289 17.6019001 -4.93130016 4.157999990 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960 5.17473269 3.414908650! 4.61954069 2.798305030" 6.93987608 1.561371450# 6.78408623 3.258393530$ 6.0260973 3.59587169038                  !"#$  OSA$241ed299-0659-46aa-b000-d29b18937be437C1 4.2689867 1.30378318 15.8107996 -4.37090015 8.549900050N2 5.13501215 1.80378318 15.8273001 -4.59649992 7.221199990C3 4.2689867 0.303783208 14.6395998 -3.73200011 9.173999790O4 3.40296125 1.80378318 16.7609005 -4.69929981 9.234199520C5 3.40296125 -0.196216792 13.7152004 -4.49240017 9.868000030C6 5.13501215 -0.19621679214.4586 -2.3519001 9.056200030C7 3.40296125 -1.19621682 12.6134005 -3.87599993 10.46030040O8 2.53693581 0.30378320813.9038 -5.84549999 9.981800080C9 5.13501215 -1.1962168213.3497 -1.71519995 9.611900330 C10 4.2689867 -1.69621682 12.4380999 -2.50620008 10.34659960 C11 6.0010376 -1.69621682 13.2011003 -0.193800002 9.561900140 O12 4.2689867 -2.69621682 11.3275995 -1.95319998 10.92169950 C13 6.86706257 -1.19621682 14.2976999 0.453900009 10.40970040 C14 6.0010376 -2.69621682 13.3271999 0.283600003 8.113900180C15 6.04855728 1.39704657 16.9332008 -5.20760012 6.469399930C16 5.23954058 2.79830503 14.7367001 -4.27740002 6.282000060C17 6.71768808 2.14019132 16.5156002 -5.23859978 4.984099860C18 6.21768808 3.00621676 15.4299002 -4.13100004 4.904399870 F19 7.7122097 2.03566289 17.6019001 -4.93130016 4.157999990 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.73855734 0.8601108790 6.55014753 1.03261960 5.17473269 3.414908650! 4.61954069 2.798305030" 6.93987608 1.561371450# 6.78408623 3.258393530$ 6.0260973 3.59587169038                   !!""##$$%00H8ad96501-b1e4-488a-ab5b-9cff4c7083f1H8ad96501-b1e4-488a-ab5b-9cff4c7083f1ڷ=qHwC<@?5z]YH\Tp.?R?@?R????z =?z?z?R?z?z?zhigh? @low?z8CKԝ2r:tx?=A:R Compound60g9nM@B KEotõ? i?&?Ƥ@??oGt?px{@?W?EK?EK?b$AuhMKo6d=PQ@?ֿ l@ǧx@?׀ `?; (?-Krb ?#=KrI@ a a@?)`8d+@]/{?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(? =?z?Q?P??P?P?Q???P??????P??? =? =no?޸Qyes?8C  Hggz` =QQQ-?ff`+?8GzBϫ/L ?9?]j ?ۗ 2C9 pKi?5@*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?ﶠHIA category?k`"Hyde pKi estimate?㊗@P-gp category? @PPB90 category?zhERG pIC50?logP?logS?SڌFФXlz? ?+?`?-`??ّG?y `?<5?P}?"@y`?ˆ?@*C?ֺ?| ?3?"{?"{@Ā?0x%U@ȀV]yy n| n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??c?vk弓??*l??/ ?@A?R@?Փ oy@??Зj?@o?? ???J?ح-M˔d6j?g?j???? ? ??@??@?Š?@?Š?Š?@Y?Š?&?g?g@?=pIpO솗XZC[C@H](O)CN(CCO)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C SOSA$92e2379f-6779-42be-b5d6-3443a27463c044C1 4.26898670.5 15.7758999 -4.31879997 8.518300060N2 5.135012151 15.8297005 -4.40259981 7.174200060C3 4.2689867-0.5 14.6156998 -3.68829989 9.171099660O4 3.402961251 16.6828003 -4.76830006 9.192199710C5 3.40296125-1 13.6897001 -4.46080017 9.849200250C6 5.13501215-1 14.4471998 -2.30360007 9.096899990C7 3.40296125-2 12.5985003 -3.8524999610.46910O8 2.53693581-0.5 13.8662004 -5.81850004 9.920200350C9 5.13501215-2 13.3488998 -1.67390001 9.680800440 C10 4.2689867-2.5 12.4357004 -2.47819996 10.39859960 C11 6.0010376-2.5 13.2145004 -0.150299996 9.67829990 O12 4.2689867-3.5 11.3351002 -1.9327000410.99930 C13 6.0010376-3.5 14.3213997 0.460799992 10.53979970 C14 6.86706257-2 13.3379002 0.370200008 8.244899750C15 5.135012152 14.9064999 -3.61459994 6.353700160C16 6.00103760.5 16.8113003-5.2816 6.533599850C17 6.00103762.5 14.4380999 -4.45429993 5.163599970C18 6.867062571 17.9158993 -4.43480015 5.898499970O19 6.00103763.5 13.7896996 -5.63539982 5.63959980C20 6.867062572 13.4569998 -3.63910007 4.318799970O21 7.733088020.5 18.9328995 -5.29230022 5.376500130 5.67194796 -0.6899999980 2.86602545 -2.3099999402 -0.8100000020 6.5379734 -2.809999940 3.7320509 -3.809999940 5.38103771-3.50 6.0010376 -4.119999890 6.62103748-3.50 7.17706251 -2.536935570 7.40399837 -1.689999940 6.55706263 -1.463064310 4.9229598 2.582609420! 4.52443123 1.892338160" 5.6025095 0.02505241150# 6.39956617 0.02505250650$ 6.5379734 2.809999940% 7.26559067 1.474947570& 6.46853399 1.474947450' 6.53797293 3.809999940( 6.55706263 1.463064310) 7.40399837 1.689999940* 7.17706251 2.536935570+ 8.2700243 0.810000002044                  !"#$%&'()*+  OSA$92e2379f-6779-42be-b5d6-3443a27463c044C1 4.26898670.5 15.7758999 -4.31879997 8.518300060N2 5.135012151 15.8297005 -4.40259981 7.174200060C3 4.2689867-0.5 14.6156998 -3.68829989 9.171099660O4 3.402961251 16.6828003 -4.76830006 9.192199710C5 3.40296125-1 13.6897001 -4.46080017 9.849200250C6 5.13501215-1 14.4471998 -2.30360007 9.096899990C7 3.40296125-2 12.5985003 -3.8524999610.46910O8 2.53693581-0.5 13.8662004 -5.81850004 9.920200350C9 5.13501215-2 13.3488998 -1.67390001 9.680800440 C10 4.2689867-2.5 12.4357004 -2.47819996 10.39859960 C11 6.0010376-2.5 13.2145004 -0.150299996 9.67829990 O12 4.2689867-3.5 11.3351002 -1.9327000410.99930 C13 6.0010376-3.5 14.3213997 0.460799992 10.53979970 C14 6.86706257-2 13.3379002 0.370200008 8.244899750C15 5.135012152 14.9064999 -3.61459994 6.353700160C16 6.00103760.5 16.8113003-5.2816 6.533599850C17 6.00103762.5 14.4380999 -4.45429993 5.163599970C18 6.867062571 17.9158993 -4.43480015 5.898499970O19 6.00103763.5 13.7896996 -5.63539982 5.63959980C20 6.867062572 13.4569998 -3.63910007 4.318799970O21 7.733088020.5 18.9328995 -5.29230022 5.376500130 5.67194796 -0.6899999980 2.86602545 -2.3099999402 -0.8100000020 6.5379734 -2.809999940 3.7320509 -3.809999940 5.38103771-3.50 6.0010376 -4.119999890 6.62103748-3.50 7.17706251 -2.536935570 7.40399837 -1.689999940 6.55706263 -1.463064310 4.9229598 2.582609420! 4.52443123 1.892338160" 5.6025095 0.02505241150# 6.39956617 0.02505250650$ 6.5379734 2.809999940% 7.26559067 1.474947570& 6.46853399 1.474947450' 6.53797293 3.809999940( 6.55706263 1.463064310) 7.40399837 1.689999940* 7.17706251 2.536935570+ 8.2700243 0.810000002044                   !!""##$$%%&&''(())**++00H3ea76378-c04a-4226-ab48-4d022f3a1ff3H3ea76378-c04a-4226-ab48-4d022f3a1ff3ڷ=qHwC<@x?5z]YH\Tp.?R?Rz?zR?z?zz?Rz?R?zz?z?zz?R?z?R??high?33@low?ff`8fEe?=A:R Compound61g9nM@B ?Tm?1?TmUsDb\`@@+ \t|2_R?_R2?-?d4c;??nc;?d4$AuhMKo6dE E*ƀ`A@?A`y?܀ @?h yYe~?ڠe~yYWe@ J8?N ?@J8 @@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(zzzzzzzzzz?zz?zzzzz?zzzzno?Уyes?8C  HggPPPQQzəzzP-?z@+? =8GzBϫ/L ?p@?Ł?6u 2C9 pKi?9`*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?`P-gp category?`@PPB90 category?vȠhERG pIC50?clogP? logS?gSڌFФXlz? ?Џ:? ?x9?¤Y`?X??Hf@?IN?Y? ?M@?N?ͧ?N?M@??1?ؿ?Q`?r ?ؿ?1@5`?PV x%U@ȀV]yy ??1??1??1????1?-t???1???1????low?Ehigh? medium?H very high?H 8¸2@fehK?? ?}? ?)ڀ?b@?vO?ыNخ?b@?M`?ܠ ?? ???? ?)?A?H ް?ތ?H ?A??ح-M˔d6j}!!o~ apap@apapH(Xap)ap(X@?=pIpO솗X`CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)C3CCN(C)CC3uOSA$f85272c6-e9fa-40a4-bb4e-8c3ce4f2259d57C1 4.2689867 0.405000001 15.6985998 -4.2505002 8.549900050N2 5.13501215 0.904999971 15.7819996 -4.24469995 7.204699990C3 4.2689867 -0.595000029 14.5482998 -3.61929989 9.219200130O4 3.40296125 0.904999971 16.5704994 -4.78130007 9.210800170C5 3.40296125 -1.09500003 13.6253004 -4.39230013 9.901000020C6 5.13501215 -1.09500003 14.3858995 -2.23320007 9.157099720C7 3.40296125 -2.09500003 12.5434999 -3.78320003 10.53639980O8 2.53693581 -0.595000029 13.7959003 -5.7512002 9.960100170C9 5.13501215 -2.09500003 13.2966995 -1.60249996 9.756699560 C10 4.2689867 -2.59500003 12.3867998 -2.40770006 10.47780040 C11 6.0010376 -2.59500003 13.1698999 -0.0781999975 9.76700020 O12 4.2689867 -3.59500003 11.2951002 -1.86129999 11.09379960 C13 6.86706257 -2.09500003 14.2833996 0.52039998810.62850 C14 6.0010376 -3.59500003 13.2896996 0.453099996 8.337200160C15 6.0010376 0.405000001 14.7257996 -3.63089991 6.385499950C16 5.13501215 1.90499997 16.9344997 -4.84670019 6.517199990C17 6.86706257 0.904999971 14.2868004-4.6415 5.32049990C18 6.0010376 2.40499997 16.4134007 -5.81190014 5.447299960N19 6.86706257 1.90499997 15.4640999 -5.10239983 4.572400090C20 7.73308802 2.40499997 15.0686998 -5.93959999 3.431999920C21 8.59911346 1.90499997 14.1672001 -5.133100032.49280C22 7.73308802 3.40499997 16.3178997 -6.38560009 2.666599990C23 9.46513939 2.40499997 13.8240004 -5.98430014 1.268399950C24 8.59911346 3.90499997 15.8949003 -7.19029999 1.435799960N25 9.46513939 3.40499997 15.0577002 -6.35629988 0.5652999880C26 10.3311644 3.90499997 14.7187996 -7.10680008 -0.651099980 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970! 6.55706263 -1.558064340" 5.38103771 -3.595000030# 6.0010376 -4.215000150$ 6.62103748 -3.595000030% 5.6025095 -0.06994759290& 6.39956617 -0.06994749610' 4.9229598 2.487609390( 4.52443123 1.797338130) 7.07911491 0.3223905860* 7.47764349 1.012661930+ 6.39956617 2.879947420, 5.6025095 2.879947660- 7.73308802 1.784999970. 8.20058537 1.43005240/ 8.99764156 1.430052400 7.52103567 3.9876093901 7.1225071 3.2973380102 9.67719173 1.8223905603 10.0757198 2.512661704 8.99764156 4.3799476605 8.20058537 4.3799476606 10.6411648 3.368064407 10.8681002 4.2150001508 10.0211639 4.44193554059              ! " # $%&'()*+,-./012345678 OSA$f85272c6-e9fa-40a4-bb4e-8c3ce4f2259d57C1 4.2689867 0.405000001 15.6985998 -4.2505002 8.549900050N2 5.13501215 0.904999971 15.7819996 -4.24469995 7.204699990C3 4.2689867 -0.595000029 14.5482998 -3.61929989 9.219200130O4 3.40296125 0.904999971 16.5704994 -4.78130007 9.210800170C5 3.40296125 -1.09500003 13.6253004 -4.39230013 9.901000020C6 5.13501215 -1.09500003 14.3858995 -2.23320007 9.157099720C7 3.40296125 -2.09500003 12.5434999 -3.78320003 10.53639980O8 2.53693581 -0.595000029 13.7959003 -5.7512002 9.960100170C9 5.13501215 -2.09500003 13.2966995 -1.60249996 9.756699560 C10 4.2689867 -2.59500003 12.3867998 -2.40770006 10.47780040 C11 6.0010376 -2.59500003 13.1698999 -0.0781999975 9.76700020 O12 4.2689867 -3.59500003 11.2951002 -1.86129999 11.09379960 C13 6.86706257 -2.09500003 14.2833996 0.52039998810.62850 C14 6.0010376 -3.59500003 13.2896996 0.453099996 8.337200160C15 6.0010376 0.405000001 14.7257996 -3.63089991 6.385499950C16 5.13501215 1.90499997 16.9344997 -4.84670019 6.517199990C17 6.86706257 0.904999971 14.2868004-4.6415 5.32049990C18 6.0010376 2.40499997 16.4134007 -5.81190014 5.447299960N19 6.86706257 1.90499997 15.4640999 -5.10239983 4.572400090C20 7.73308802 2.40499997 15.0686998 -5.93959999 3.431999920C21 8.59911346 1.90499997 14.1672001 -5.133100032.49280C22 7.73308802 3.40499997 16.3178997 -6.38560009 2.666599990C23 9.46513939 2.40499997 13.8240004 -5.98430014 1.268399950C24 8.59911346 3.90499997 15.8949003 -7.19029999 1.435799960N25 9.46513939 3.40499997 15.0577002 -6.35629988 0.5652999880C26 10.3311644 3.90499997 14.7187996 -7.10680008 -0.651099980 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970! 6.55706263 -1.558064340" 5.38103771 -3.595000030# 6.0010376 -4.215000150$ 6.62103748 -3.595000030% 5.6025095 -0.06994759290& 6.39956617 -0.06994749610' 4.9229598 2.487609390( 4.52443123 1.797338130) 7.07911491 0.3223905860* 7.47764349 1.012661930+ 6.39956617 2.879947420, 5.6025095 2.879947660- 7.73308802 1.784999970. 8.20058537 1.43005240/ 8.99764156 1.430052400 7.52103567 3.9876093901 7.1225071 3.2973380102 9.67719173 1.8223905603 10.0757198 2.512661704 8.99764156 4.3799476605 8.20058537 4.3799476606 10.6411648 3.368064407 10.8681002 4.2150001508 10.0211639 4.44193554059            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/102132435465768798:00H5c1e7d22-e393-4a5d-a5fc-7b55fa5b501bH5c1e7d22-e393-4a5d-a5fc-7b55fa5b501bڷ=qHwC<@E?5z]YH\Tp.?Q?z?Q?z??z?z?z?zzS?z?z?z?z?R?z?zz?z?z?zhigh?θQlow?Q8 GS:yKWc?=A:R Compound62g9nM@B X=@?gX=@=J?@F`?ݪ7#? @@ L@?``?3f h?b$AuhMKo6d;`,@;`ƀ ?@n`?Z?2Go? %  @0@ h?)`8d+@]/{?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(??Q?zzz?Qzz?Q?Q?z?Q?z?z??z?zno?G yes?G8C  Hgg?zz?z?z?z=p?z?z=pzᙙ\)zzR\)-?+? 8GzBϫ/L ?|0?R?Խ 2C9 pKi?*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?1P-gp category?PPB90 category?$ hERG pIC50?`logP?``logS?x`SڌFФXlz??а???`?c?[ Z?ڦ?`PE?Γ` ?G??d?`? @@?ጰ@x%U@ȀV]yy n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??T?2@?T?`?b?3?+g/t`?b?Y@ ?Du`%?,U?b?{??# ?I?ح-M˔d6j?ր?VL??E?@X??@X[rB??@?E?x]@[?=pIpO솗XHCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)CCC#N eOSA$9437c03c-508c-4573-8d63-ee508ff64ca337C1 4.2689867 0.155000001 15.8156996 -4.29820013 8.556099890N2 5.13501215 0.654999971 15.9229002 -4.33379984 7.212999820C3 4.2689867 -0.845000029 14.6375999 -3.67659998 9.184700010O4 3.40296125 0.654999971 16.6893005 -4.78369999 9.248800280C5 3.40296125 -1.34500003 13.7089996 -4.45489979 9.852700230C6 5.13501215 -1.34500003 14.4544001 -2.29450011 9.097599980C7 3.40296125 -2.34500003 12.6006002 -3.85489988 10.44960020O8 2.53693581 -0.845000029 13.8998003 -5.80999994 9.936599730C9 5.13501215 -2.3450000313.3392 -1.67349994 9.65830040 C10 4.2689867 -2.84500003 12.4231997 -2.48320007 10.36639980 C11 6.0010376 -2.84500003 13.1873999 -0.151500002 9.642399790 O12 4.2689867 -3.84500003 11.3064003 -1.94620001 10.94460010 C13 6.0010376 -3.84500003 14.2799997 0.479099989 10.50819970 C14 6.86706257 -2.34500003 13.3169003 0.358999997 8.205900190C15 5.13501215 1.65499997 14.9373999 -3.63899994 6.380899910C16 6.0010376 0.155000001 17.0247993 -5.06739998 6.58540010C17 6.0010376 2.15499997 13.9911003 -4.66190004 5.749400140C18 6.0010376 3.15499997 12.9517002 -3.95930004 4.979499820N19 6.0010376 4.15500021 12.1497002 -3.41700006 4.385399820 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 5.38103771 -3.845000030 6.0010376 -4.465000150 6.62103748 -3.845000030 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340 4.9229598 2.237609390 4.52443123 1.547338130 5.69103765 -0.3819357750! 6.5379734 -0.1549999710" 6.31103754 0.6919357780# 6.21308994 1.572390560$ 6.61161852 2.26266193037                  !"#$  OSA$9437c03c-508c-4573-8d63-ee508ff64ca337C1 4.2689867 0.155000001 15.8156996 -4.29820013 8.556099890N2 5.13501215 0.654999971 15.9229002 -4.33379984 7.212999820C3 4.2689867 -0.845000029 14.6375999 -3.67659998 9.184700010O4 3.40296125 0.654999971 16.6893005 -4.78369999 9.248800280C5 3.40296125 -1.34500003 13.7089996 -4.45489979 9.852700230C6 5.13501215 -1.34500003 14.4544001 -2.29450011 9.097599980C7 3.40296125 -2.34500003 12.6006002 -3.85489988 10.44960020O8 2.53693581 -0.845000029 13.8998003 -5.80999994 9.936599730C9 5.13501215 -2.3450000313.3392 -1.67349994 9.65830040 C10 4.2689867 -2.84500003 12.4231997 -2.48320007 10.36639980 C11 6.0010376 -2.84500003 13.1873999 -0.151500002 9.642399790 O12 4.2689867 -3.84500003 11.3064003 -1.94620001 10.94460010 C13 6.0010376 -3.84500003 14.2799997 0.479099989 10.50819970 C14 6.86706257 -2.34500003 13.3169003 0.358999997 8.205900190C15 5.13501215 1.65499997 14.9373999 -3.63899994 6.380899910C16 6.0010376 0.155000001 17.0247993 -5.06739998 6.58540010C17 6.0010376 2.15499997 13.9911003 -4.66190004 5.749400140C18 6.0010376 3.15499997 12.9517002 -3.95930004 4.979499820N19 6.0010376 4.15500021 12.1497002 -3.41700006 4.385399820 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 5.38103771 -3.845000030 6.0010376 -4.465000150 6.62103748 -3.845000030 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340 4.9229598 2.237609390 4.52443123 1.547338130 5.69103765 -0.3819357750! 6.5379734 -0.1549999710" 6.31103754 0.6919357780# 6.21308994 1.572390560$ 6.61161852 2.26266193037                   !!""##$$00H8da9dc60-52c6-494b-9b4f-6c21f675e856H8da9dc60-52c6-494b-9b4f-6c21f675e856ڷ=qHwC<@ C?5z]YH\Tp.?z??zzzzzzzR?zRz?R??Q?zRhigh?ҏ\ low?Q81K D2} ?=A:R Compound63g9nM@B ^ K?5I^ Kjf@$ ?d/? f@?3?li?Y@Ro›-OH ?b$AuhMKo6d:ڀ:ڀ@w0賿 ?w?m*}g/1`=q5?׉A`?ri @g?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z??z?z??z?z?z?S?R?zno?\)yes?G 8C  HggQQQ׮׮Qҏ\ 33@G-?+?8GzBϫ/L ?~ ?̥@? 2C9 pKi?4*2D6 affinity category?*KBBB category?@0BBB log([brain]:[blood])?tHIA category?k`"Hyde pKi estimate?3ÀP-gp category?hrPPB90 category?+hERG pIC50?[ logP?logS? SڌFФXlz??ю`???@??f@ ?¿?E@@?@:$?<?<?¶k? @FS?x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK???K???]? ?֣ ?]?i ?ٕ ???4?Z %?j?`?ح-M˔d6j?P??P?h?qh?qh??qh??h ;?I??I@?=pIpO솗XHCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(O)C2 OSA$0c89197b-137c-4269-abe0-1859d53b688735C1 4.2689867 0.991446614 15.8087997 -4.25600004 8.539699550N2 5.13501215 1.49144661 15.9584999 -4.20039988 7.20139980C3 4.2689867-0.00855339039 14.6310997 -3.6407001 9.175200460O4 3.40296125 1.49144661 16.6434994 -4.81860018 9.221899990C5 3.40296125 -0.508553386 13.7321997 -4.41849995 9.883299830C6 5.13501215 -0.508553386 14.4180002 -2.26550007 9.054100040C7 3.40296125 -1.50855339 12.6240997 -3.82430005 10.48639970O8 2.53693581-0.00855339039 13.9524002-5.7665 10.00030040C9 5.13501215 -1.50855339 13.3018999 -1.65129995 9.620400430 C10 4.2689867 -2.0085535 12.4169998 -2.45919991 10.36919980 C11 6.0010376 -2.008553513.1187 -0.133699998 9.566200260 O12 4.2689867 -3.008553511.3013 -1.92859995 10.95540050 C13 6.86706257 -1.50855339 14.1772003 0.539399981 10.44200040 C14 6.0010376 -3.008553513.2711 0.347000003 8.121600150C15 6.10093784 1.23262751 17.0580997 -4.41639996 6.249000070C16 5.39383078 2.45737243 15.0924997 -3.90330005 6.050399780C17 6.35975695 2.19855332 16.3504009 -3.44420004 5.294899940O18 7.22578239 2.6985533216.6924 -2.0717001 5.497099880 5.67194796 -0.1985533830 2.86602545 -1.8185533302 -0.3185533880 6.5379734 -2.318553450 3.7320509 -3.318553450 7.17706251 -2.045489070 7.40399837 -1.19855320 6.55706263 -0.9716177580 5.38103771 -3.00855350 6.0010376 -3.628553390 6.62103748 -3.00855350 5.94047022 0.6337535380 6.69981194 1.072159650 5.5542984 3.056246520 4.79495668 2.617840050! 6.27883053 2.813249110" 7.22578239 3.31855345036                  !"  $OSA$0c89197b-137c-4269-abe0-1859d53b688735C1 4.2689867 0.991446614 15.8087997 -4.25600004 8.539699550N2 5.13501215 1.49144661 15.9584999 -4.20039988 7.20139980C3 4.2689867-0.00855339039 14.6310997 -3.6407001 9.175200460O4 3.40296125 1.49144661 16.6434994 -4.81860018 9.221899990C5 3.40296125 -0.508553386 13.7321997 -4.41849995 9.883299830C6 5.13501215 -0.508553386 14.4180002 -2.26550007 9.054100040C7 3.40296125 -1.50855339 12.6240997 -3.82430005 10.48639970O8 2.53693581-0.00855339039 13.9524002-5.7665 10.00030040C9 5.13501215 -1.50855339 13.3018999 -1.65129995 9.620400430 C10 4.2689867 -2.0085535 12.4169998 -2.45919991 10.36919980 C11 6.0010376 -2.008553513.1187 -0.133699998 9.566200260 O12 4.2689867 -3.008553511.3013 -1.92859995 10.95540050 C13 6.86706257 -1.50855339 14.1772003 0.539399981 10.44200040 C14 6.0010376 -3.008553513.2711 0.347000003 8.121600150C15 6.10093784 1.23262751 17.0580997 -4.41639996 6.249000070C16 5.39383078 2.45737243 15.0924997 -3.90330005 6.050399780C17 6.35975695 2.19855332 16.3504009 -3.44420004 5.294899940O18 7.22578239 2.6985533216.6924 -2.0717001 5.497099880 5.67194796 -0.1985533830 2.86602545 -1.8185533302 -0.3185533880 6.5379734 -2.318553450 3.7320509 -3.318553450 7.17706251 -2.045489070 7.40399837 -1.19855320 6.55706263 -0.9716177580 5.38103771 -3.00855350 6.0010376 -3.628553390 6.62103748 -3.00855350 5.94047022 0.6337535380 6.69981194 1.072159650 5.5542984 3.056246520 4.79495668 2.617840050! 6.27883053 2.813249110" 7.22578239 3.31855345036                   !!""#00H59d16bbf-4302-46df-80f4-a96431cb15acH59d16bbf-4302-46df-80f4-a96431cb15acڷ=qHwC<@?5z]YH\Tp.?z?z?z?z?R?z?zz?z?zz?Rzz?R?zz@?Rhigh?plow?8#94EyOsk#?=A:R Compound64g9nM@B c?@?fjc?@~@,#?x t?2})@?Q@`♀}& ♀=fq ?b$AuhMKo6d```/S>/M}@?>?ȻtѠM >*wE*w"'b@ @@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?R?R?z?R@?z?z?z?zno?=pyes? =8C  HggRRR @ @RGRR-? @+?8GzBϫ/L ?&? `?ʎ 2C9 pKi?e*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?KV HIA category?k`"Hyde pKi estimate?ŨP-gp category?EPPB90 category?phERG pIC50?ՀlogP?<logS?xSڌFФXlz?U??U?.?h"?j ?wZ@ ?ԕ ?4`?R~2`?@??ƕ ??yt@@U?g x%U@ȀV]yy n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??B??B?m_?Ѐ?v ?y0a ?Ѐ?p`J?h& xz$?4@??4@?q?4W?ح-M˔d6j|?]|`|`?m [0?s?u?sVP@?=pIpO솗XLCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(C2)C#N OSA$f44fe00a-7de0-46f3-9432-b19e9975e52b35C1 4.2689867 1.05144656 15.8102999 -4.31389999 8.532199860N2 5.13501215 1.55144656 15.9246998-4.329 7.189300060C3 4.2689867 0.0514466092 14.6367998 -3.68709993 9.164299960O4 3.40296125 1.55144656 16.6734009 -4.82219982 9.22150040C5 3.40296125 -0.448553383 13.7340002 -4.45459986 9.878499980C6 5.13501215 -0.448553383 14.4317999 -2.31150007 9.033900260C7 3.40296125 -1.44855344 12.6297998 -3.84960008 10.47830010O8 2.53693581 0.0514466092 13.9461002 -5.80310011 10.00469970C9 5.13501215 -1.44855344 13.3198996-1.6868 9.596799850 C10 4.2689867 -1.94855344 12.4308004 -2.4841001 10.35190010 C11 6.0010376 -1.94855344 13.1457005 -0.168599993 9.532099720 O12 4.2689867 -2.9485533211.3188 -1.94280005 10.93519970 C13 6.86706257 -1.44855344 14.2143002 0.504599988 10.39589980 C14 6.0010376 -2.94855332 13.2917995 0.300199986 8.083000180C15 6.10093784 1.29262757 17.0186996 -4.17920017 6.217999940C16 5.39383078 2.51737237 15.0113001 -4.50860023 6.050600050C17 6.35975695 2.2585535 15.9819002 -3.66120005 5.211599830C18 7.22578239 2.7585535 15.7419004 -2.21079993 5.284800050N19 8.09180737 3.2585535 15.5566998 -1.09130001 5.341300010 5.67194796 -0.1385533810 2.86602545 -1.758553502 -0.2585533860 6.5379734 -2.258553270 3.7320509 -3.25855350 7.17706251 -1.985489130 7.40399837 -1.138553380 6.55706263 -0.9116177560 5.38103771 -2.948553320 6.0010376 -3.568553210 6.62103748 -2.948553320 5.94047022 0.6937535410 6.69981194 1.132159710 5.5542984 3.116246460! 4.79495668 2.677839990" 6.27883053 2.87324929036                  !"  NOSA$f44fe00a-7de0-46f3-9432-b19e9975e52b35C1 4.2689867 1.05144656 15.8102999 -4.31389999 8.532199860N2 5.13501215 1.55144656 15.9246998-4.329 7.189300060C3 4.2689867 0.0514466092 14.6367998 -3.68709993 9.164299960O4 3.40296125 1.55144656 16.6734009 -4.82219982 9.22150040C5 3.40296125 -0.448553383 13.7340002 -4.45459986 9.878499980C6 5.13501215 -0.448553383 14.4317999 -2.31150007 9.033900260C7 3.40296125 -1.44855344 12.6297998 -3.84960008 10.47830010O8 2.53693581 0.0514466092 13.9461002 -5.80310011 10.00469970C9 5.13501215 -1.44855344 13.3198996-1.6868 9.596799850 C10 4.2689867 -1.94855344 12.4308004 -2.4841001 10.35190010 C11 6.0010376 -1.94855344 13.1457005 -0.168599993 9.532099720 O12 4.2689867 -2.9485533211.3188 -1.94280005 10.93519970 C13 6.86706257 -1.44855344 14.2143002 0.504599988 10.39589980 C14 6.0010376 -2.94855332 13.2917995 0.300199986 8.083000180C15 6.10093784 1.29262757 17.0186996 -4.17920017 6.217999940C16 5.39383078 2.51737237 15.0113001 -4.50860023 6.050600050C17 6.35975695 2.2585535 15.9819002 -3.66120005 5.211599830C18 7.22578239 2.7585535 15.7419004 -2.21079993 5.284800050N19 8.09180737 3.2585535 15.5566998 -1.09130001 5.341300010 5.67194796 -0.1385533810 2.86602545 -1.758553502 -0.2585533860 6.5379734 -2.258553270 3.7320509 -3.25855350 7.17706251 -1.985489130 7.40399837 -1.138553380 6.55706263 -0.9116177560 5.38103771 -2.948553320 6.0010376 -3.568553210 6.62103748 -2.948553320 5.94047022 0.6937535410 6.69981194 1.132159710 5.5542984 3.116246460! 4.79495668 2.677839990" 6.27883053 2.87324929036                   !!""#00H27bf2552-3e56-4942-ab21-cd1498091165H27bf2552-3e56-4942-ab21-cd1498091165ڷ=qHwC<@hr?5z]YH\Tp.??(???R??RR?R?Rz? =Rz?z?z`?z?zRhigh?ٙlow?33@8HkwFElCaaI?=A:R Compound65g9nM@B Rz?`RznĀq@@?`ŀq@?'9 ?Of IC6pA@?b$AuhMKo6dŧ ,`ŧ %20'gT@?Z%2?@s}@@>%`*@#`?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z?Q?z?z?Q?zno?G yes?G8C  Hgg?zz?zzzzpzpəR?z-?z@+?`8GzBϫ/L ?®`?͟`?+ 2C9 pKi?@*2D6 affinity category?BBB category?=0BBB log([brain]:[blood])?q`HIA category?k`"Hyde pKi estimate? P-gp category?PPB90 category?hERG pIC50?VJlogP?[logS?SڌFФXlz????yǀ?-a?Ξz?l]?ºG ??Ϫ (`?(?+ ? ?g?2@N?x%U@ȀV]yy ??????????1????low?Ehigh? medium?H very high?H 8¸2@fehK??+?#9?+?0_?f?`?`ٸ?f?F #c?KS`k@??JN?@ ? ?o?ح-M˔d6jGG4@&@̽&̽dq_?q@?=pIpO솗XJCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(Cl)C2 OSA$76406606-a862-4cbd-a232-d6cce7d4724e34C1 4.2689867 1.30144656 15.8460999 -4.26809978 8.555199620N2 5.13501215 1.80144656 16.0126991 -4.21169996 7.21890020C3 4.2689867 0.301446617 14.6583996 -3.65680003 9.175700190O4 3.40296125 1.80144656 16.6739006 -4.82819986 9.247900010C5 3.40296125 -0.198553383 13.7536001-4.4375 9.873000140C6 5.13501215 -0.198553383 14.4419003 -2.28239989 9.051199910C7 3.40296125 -1.19855344 12.6359997 -3.84699988 10.46199990O8 2.53693581 0.301446617 13.9771996 -5.78469992 9.993399620C9 5.13501215 -1.19855344 13.3165998 -1.67200005 9.603400230 C10 4.2689867 -1.69855344 12.4253998 -2.48270011 10.34160040 C11 6.0010376 -1.69855344 13.1287003 -0.155100003 9.546099660 O12 4.2689867 -2.69855332 11.3006001 -1.9558999510.91360 C13 6.86706257 -1.19855344 14.1891003 0.523400009 10.41539960 C14 6.0010376 -2.6985533213.2732 0.322299987 8.099599840C15 6.10093784 1.54262757 15.8474998 -3.19070005 6.173299790C16 5.39383078 2.76737237 16.4458008 -5.14219999 6.165400030C17 6.35975695 2.5085535 15.5930996 -4.33010006 5.176700120Cl18 7.22578239 3.0085535 13.8704004 -4.85249996 5.075200080 5.67194796 0.1114466190 2.86602545 -1.508553502-0.008553390390 6.5379734 -2.008553270 3.7320509 -3.00855350 7.17706251 -1.735489130 7.40399837 -0.8885533210 6.55706263 -0.6616177560 5.38103771 -2.698553320 6.0010376 -3.318553210 6.62103748 -2.698553320 5.94047022 0.9437535410 6.69981194 1.382159710 5.5542984 3.366246460 4.79495668 2.927839990! 6.27883053 3.12324929035                  !  OSA$76406606-a862-4cbd-a232-d6cce7d4724e34C1 4.2689867 1.30144656 15.8460999 -4.26809978 8.555199620N2 5.13501215 1.80144656 16.0126991 -4.21169996 7.21890020C3 4.2689867 0.301446617 14.6583996 -3.65680003 9.175700190O4 3.40296125 1.80144656 16.6739006 -4.82819986 9.247900010C5 3.40296125 -0.198553383 13.7536001-4.4375 9.873000140C6 5.13501215 -0.198553383 14.4419003 -2.28239989 9.051199910C7 3.40296125 -1.19855344 12.6359997 -3.84699988 10.46199990O8 2.53693581 0.301446617 13.9771996 -5.78469992 9.993399620C9 5.13501215 -1.19855344 13.3165998 -1.67200005 9.603400230 C10 4.2689867 -1.69855344 12.4253998 -2.48270011 10.34160040 C11 6.0010376 -1.69855344 13.1287003 -0.155100003 9.546099660 O12 4.2689867 -2.69855332 11.3006001 -1.9558999510.91360 C13 6.86706257 -1.19855344 14.1891003 0.523400009 10.41539960 C14 6.0010376 -2.6985533213.2732 0.322299987 8.099599840C15 6.10093784 1.54262757 15.8474998 -3.19070005 6.173299790C16 5.39383078 2.76737237 16.4458008 -5.14219999 6.165400030C17 6.35975695 2.5085535 15.5930996 -4.33010006 5.176700120Cl18 7.22578239 3.0085535 13.8704004 -4.85249996 5.075200080 5.67194796 0.1114466190 2.86602545 -1.508553502-0.008553390390 6.5379734 -2.008553270 3.7320509 -3.00855350 7.17706251 -1.735489130 7.40399837 -0.8885533210 6.55706263 -0.6616177560 5.38103771 -2.698553320 6.0010376 -3.318553210 6.62103748 -2.698553320 5.94047022 0.9437535410 6.69981194 1.382159710 5.5542984 3.366246460 4.79495668 2.927839990! 6.27883053 3.12324929035                   !!"00Hcb030ea6-f99d-4870-8947-f57a60ba1290Hcb030ea6-f99d-4870-8947-f57a60ba1290ڷ=qHwC<@5??5z]YH\Tp.?R?z?R?z?R?z?z?z?z?zz?z?R?z?zhigh?׮low?(8 N/9# ?y`߀?b$AuhMKo6dm?`mT@`@# ?Zi `_m? CS16I@6I@ ~5?Jev@;@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(zz?R?Rz?z?z?zzz?zno?33@yes?ٙ8C  HggRRRR Q RR-?Q+?z@8GzBϫ/L ?˳ ?_?Ӡ 2C9 pKi?4*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?@HIA category?k`"Hyde pKi estimate?ՓUP-gp category?(PPB90 category?hERG pIC50?4@logP?) logS?SSڌFФXlz?#??#?@?c?&?#@? ?@ol?aʀޠ?Ɨ@?,??7?3֋i@?.@@3?6x%U@ȀV]yy n| T@T@n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??M>?H?M>?y:@?i?#7?қ`t% ?i? A?@{`??J@?J@˝v@??P`p@?`?(?ح-M˔d6j?p??p?J?_?6?^B?_?^B? ?{??ӻ?ӻ??yJ?(H?7 ?ӻ@I?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCO[C@@H](CN)C2 OSA$24b55d7e-48cb-4920-b28d-5a8af8e0844a43C1 4.2689867 1.15499997 15.7417002 -4.28329992 8.535200120N2 5.13501215 1.65499997 15.8150997 -4.32539988 7.190000060C3 4.2689867 0.155000001 14.5833998 -3.65179992 9.190199850O4 3.40296125 1.65499997 16.6292992 -4.77120018 9.208000180C5 3.40296125 -0.344999999 13.6786003 -4.41879988 9.902400020C6 5.13501215 -0.344999999 14.3949003 -2.27169991 9.083600040C7 3.40296125 -1.34500003 12.5890999 -3.8092999510.52390O8 2.53693581 0.155000001 13.8746996 -5.7719001810.00490C9 5.13501215 -1.34500003 13.2973003 -1.64189994 9.668700220 C10 4.2689867 -1.84500003 12.4063997 -2.43959999 10.42119980 C11 6.0010376 -1.84500003 13.1422005 -0.120700002 9.629899980 O12 4.2689867 -2.84500003 11.3079996 -1.89349997 11.02540020 C13 6.86706257 -1.34500003 14.2432003 0.525900006 10.47290040 C14 6.0010376 -2.84500003 13.2545004 0.366600007 8.183799740C15 6.0010376 1.1549999714.6594 -3.95819998 6.356500150C16 5.13501215 2.65499997 17.0552006 -4.73379993 6.511499880C17 6.86706257 1.65499997 15.1237001 -2.94190001 5.306900020C18 6.0010376 3.15499997 17.3980007 -3.67829995.4540C19 7.73308802 1.15499997 13.9940004 -2.6881001 4.306600090O20 6.86706257 2.65499997 16.2628002 -3.46359992 4.618299960N21 8.59911346 1.65499997 13.3170004 -1.42820001 4.64200020 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.33455992 0.68005240( 8.13161659 0.68005240) 8.59911346 2.27500010* 9.13604927 1.34500003044                  !"#$%&'()*  7OSA$24b55d7e-48cb-4920-b28d-5a8af8e0844a43C1 4.2689867 1.15499997 15.7417002 -4.28329992 8.535200120N2 5.13501215 1.65499997 15.8150997 -4.32539988 7.190000060C3 4.2689867 0.155000001 14.5833998 -3.65179992 9.190199850O4 3.40296125 1.65499997 16.6292992 -4.77120018 9.208000180C5 3.40296125 -0.344999999 13.6786003 -4.41879988 9.902400020C6 5.13501215 -0.344999999 14.3949003 -2.27169991 9.083600040C7 3.40296125 -1.34500003 12.5890999 -3.8092999510.52390O8 2.53693581 0.155000001 13.8746996 -5.7719001810.00490C9 5.13501215 -1.34500003 13.2973003 -1.64189994 9.668700220 C10 4.2689867 -1.84500003 12.4063997 -2.43959999 10.42119980 C11 6.0010376 -1.84500003 13.1422005 -0.120700002 9.629899980 O12 4.2689867 -2.84500003 11.3079996 -1.89349997 11.02540020 C13 6.86706257 -1.34500003 14.2432003 0.525900006 10.47290040 C14 6.0010376 -2.84500003 13.2545004 0.366600007 8.183799740C15 6.0010376 1.1549999714.6594 -3.95819998 6.356500150C16 5.13501215 2.65499997 17.0552006 -4.73379993 6.511499880C17 6.86706257 1.65499997 15.1237001 -2.94190001 5.306900020C18 6.0010376 3.15499997 17.3980007 -3.67829995.4540C19 7.73308802 1.15499997 13.9940004 -2.6881001 4.306600090O20 6.86706257 2.65499997 16.2628002 -3.46359992 4.618299960N21 8.59911346 1.65499997 13.3170004 -1.42820001 4.64200020 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.33455992 0.68005240( 8.13161659 0.68005240) 8.59911346 2.27500010* 9.13604927 1.34500003044                   !!""##$$%%&&''(())**+00H6f907dcc-b15e-4ce2-adf0-5ccc8d95d717H6f907dcc-b15e-4ce2-adf0-5ccc8d95d717ڷ=qHwC<@`?5z]YH\Tp.?z?z?z?R??z?z?z?R?R?z??z?z?z?z?z?z?z?zhigh? =low?=p89dINj ?y`߀?b$AuhMKo6dm?`mT@`@# ?Zi `_m? CS16I@6I@ ~5?Jev@;@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(zz?R?Rz?z?z?zzz?zno?33@yes?ٙ8C  HggRRRR Q RR-?Q+?z@8GzBϫ/L ?ȱ?o|?Px 2C9 pKi?4*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?@HIA category?k`"Hyde pKi estimate?;P-gp category?(PPB90 category?hERG pIC50?4@logP?) logS?SSڌFФXlz?#??#?@?c?&?#@? ?@ol?aʀޠ?Ɨ@?,??7?3֋i@?.@@3?6x%U@ȀV]yy n| T@T@n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??M>?H?M>?y:@?i?#7?қ`t% ?i? A?@{`??J@?J@˝v@??P`p@?`?(?ح-M˔d6j?p??p?J?_?6?^B?_?^B? ?{??ӻ?ӻ??yJ?(H?7 ?ӻ@I?=pIpO솗XVCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCO[C@H](CN)C2 OSA$f837245b-e3fa-471b-b44a-ff8f4655d26b43C1 4.2689867 1.15499997 15.8352003 -4.19570017 8.576000210N2 5.13501215 1.65499997 16.0151997 -4.09469986 7.244100090C3 4.2689867 0.155000001 14.6431999 -3.6019001 9.205300330O4 3.40296125 1.65499997 16.6544991 -4.7814002 9.257499690C5 3.40296125 -0.344999999 13.7200003 -4.40500021 9.85089970C6 5.13501215 -0.344999999 14.4413996 -2.22110009 9.141400340C7 3.40296125 -1.34500003 12.5980997 -3.83130002 10.44880010O8 2.53693581 0.155000001 13.9288998 -5.7585001 9.91199970C9 5.13501215 -1.34500003 13.3128996 -1.62580001 9.703300480 C10 4.2689867 -1.84500003 12.4022999 -2.46079993 10.38869950 C11 6.0010376 -1.84500003 13.1400003 -0.105999999 9.713500020 O12 4.2689867 -2.8450000311.2732 -1.94980001 10.96640010 C13 6.86706257 -1.34500003 14.2286997 0.52530002610.58360 C14 6.0010376 -2.84500003 13.2544003 0.429800004 8.284899710C15 6.0010376 1.15499997 15.5136003 -2.92939997 6.498300080C16 5.13501215 2.65499997 16.7243996 -5.14309978 6.493700030C17 6.86706257 1.65499997 14.7075005 -3.43499994 5.296500210C18 6.0010376 3.15499997 15.8614998 -5.54530001 5.292200090C19 7.73308802 1.15499997 14.3372002 -2.25460005 4.396399970O20 6.86706257 2.65499997 15.4989004 -4.36880016 4.558000090N21 8.59911346 1.65499997 12.9371004 -1.87829995 4.63350010 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.33455992 0.68005240( 8.13161659 0.68005240) 8.59911346 2.27500010* 9.13604927 1.34500003044                  !"#$%&'()*  <OSA$f837245b-e3fa-471b-b44a-ff8f4655d26b43C1 4.2689867 1.15499997 15.8352003 -4.19570017 8.576000210N2 5.13501215 1.65499997 16.0151997 -4.09469986 7.244100090C3 4.2689867 0.155000001 14.6431999 -3.6019001 9.205300330O4 3.40296125 1.65499997 16.6544991 -4.7814002 9.257499690C5 3.40296125 -0.344999999 13.7200003 -4.40500021 9.85089970C6 5.13501215 -0.344999999 14.4413996 -2.22110009 9.141400340C7 3.40296125 -1.34500003 12.5980997 -3.83130002 10.44880010O8 2.53693581 0.155000001 13.9288998 -5.7585001 9.91199970C9 5.13501215 -1.34500003 13.3128996 -1.62580001 9.703300480 C10 4.2689867 -1.84500003 12.4022999 -2.46079993 10.38869950 C11 6.0010376 -1.84500003 13.1400003 -0.105999999 9.713500020 O12 4.2689867 -2.8450000311.2732 -1.94980001 10.96640010 C13 6.86706257 -1.34500003 14.2286997 0.52530002610.58360 C14 6.0010376 -2.84500003 13.2544003 0.429800004 8.284899710C15 6.0010376 1.15499997 15.5136003 -2.92939997 6.498300080C16 5.13501215 2.65499997 16.7243996 -5.14309978 6.493700030C17 6.86706257 1.65499997 14.7075005 -3.43499994 5.296500210C18 6.0010376 3.15499997 15.8614998 -5.54530001 5.292200090C19 7.73308802 1.15499997 14.3372002 -2.25460005 4.396399970O20 6.86706257 2.65499997 15.4989004 -4.36880016 4.558000090N21 8.59911346 1.65499997 12.9371004 -1.87829995 4.63350010 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 7.40399837 1.965000030% 6.39956617 3.629947420& 5.6025095 3.629947660' 7.33455992 0.68005240( 8.13161659 0.68005240) 8.59911346 2.27500010* 9.13604927 1.34500003044                   !!""##$$%%&&''(())**+00H0544ef11-6d53-479c-82f5-95546a4fd0daH0544ef11-6d53-479c-82f5-95546a4fd0daڷ=qHwC<@x?5z]YH\Tp.?z?z?z?R??z?z?z?R?R?z??z?z?z?z?z?z?z?zhigh? =low?=p8cM|Cc=F%?=A:R Compound68g9nM@B R?CRu6H'9@?Jh?* 7"?@@b8oXQ`@?b$AuhMKo6dĎ*+Ď*Mu@?U V@?ɎI`Y'?`@~c@?tB@ d?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?R?z?R?z?z?R?R?R?z?zz?R?zno?ff`yes?33@8C  Hgg?zQ?zQQzzz޸Rۅ?z?z޸R?z-?=p+? =8GzBϫ/L ?Ơ?@? : 2C9 pKi?*2D6 affinity category?BBB category?]`0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?؎P-gp category?@PPB90 category?hERG pIC50?0 logP?2@logS?wSڌFФXlz?z?mP?z?ki?!q?K ?'zW@?? ?П ??I?Nm?`?Ew?5`@@?G`x%U@ȀV]yy ??????????1?1?1???low?Ehigh? medium?H very high?H 8¸2@fehK??ɀ?ꪂ?ɀ?c?"?E(?/#?"?ܟl@?2ؑ??!?r?'> ?)@???ح-M˔d6j\`\?p?r??r?r?rLxu?#`?h?8??8@}?=pIpO솗XTCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)[C@H]2CCOC2 ROSA$db233b63-33a4-4c6b-a9eb-efe07bf3615241C1 4.2689867 0.635579109 15.7905998 -4.33360004 8.550499920N2 5.13501215 1.13557911 15.8368998 -4.47900009 7.211400030C3 4.2689867 -0.364420891 14.6206999 -3.70000005 9.182499890O4 3.40296125 1.13557911 16.7124004 -4.73019981 9.237299920C5 3.40296125 -0.86442089113.6938 -4.4671998 9.865699770C6 5.13501215 -0.864420891 14.4435997 -2.31789994 9.083399770C7 3.40296125 -1.8644208912.5934 -3.8557999110.46560O8 2.53693581 -0.364420891 13.8787003 -5.82219982 9.961099620C9 5.13501215 -1.86442089 13.3361998 -1.68579996 9.647000310 C10 4.2689867 -2.36442089 12.4221001 -2.4841001 10.37049960 C11 6.0010376 -2.36442089 13.1918001 -0.163399994 9.617699620 O12 4.2689867 -3.36442089 11.3126001 -1.93589997 10.95230010 C13 6.0010376 -3.36442089 14.2875004 0.469500005 10.47770020 C14 6.86706257 -1.86442089 13.3235998 0.333799988 8.176699640C15 5.13501215 2.13557911 14.7505999 -3.95499992 6.379700180C16 6.0010376 0.635579109 16.9736996 -5.16090012 6.587600230C17 5.94402885 2.72336435 14.3788004 -4.96659994 5.278100010C18 4.32599497 2.72336435 15.2201004 -2.7019999 5.60139990O19 5.63501215 3.67442083 14.5755997-4.3125 4.013400080C20 4.63501215 3.67442083 15.5810003 -3.29640007 4.216100220 5.67194796 -0.5544208880 2.86602545 -2.1744208302 -0.6744208930 6.5379734 -2.674420830 3.7320509 -3.674420830 5.38103771 -3.364420890 6.0010376 -3.984420780 6.62103748 -3.364420890 7.17706251 -2.401356460 7.40399837 -1.554420830 6.55706263 -1.32748520 5.68743611.8541050 5.69103765 0.09864335510! 6.5379734 0.3255791070" 6.31103754 1.172514920# 6.2540288 2.186428550$6.510427 2.975541110% 3.75959682 2.975541110& 4.01599503 2.186428550' 4.69982004 4.291024210( 4.02856064 3.80332613042                  !"#$%&'(  OSA$db233b63-33a4-4c6b-a9eb-efe07bf3615241C1 4.2689867 0.635579109 15.7905998 -4.33360004 8.550499920N2 5.13501215 1.13557911 15.8368998 -4.47900009 7.211400030C3 4.2689867 -0.364420891 14.6206999 -3.70000005 9.182499890O4 3.40296125 1.13557911 16.7124004 -4.73019981 9.237299920C5 3.40296125 -0.86442089113.6938 -4.4671998 9.865699770C6 5.13501215 -0.864420891 14.4435997 -2.31789994 9.083399770C7 3.40296125 -1.8644208912.5934 -3.8557999110.46560O8 2.53693581 -0.364420891 13.8787003 -5.82219982 9.961099620C9 5.13501215 -1.86442089 13.3361998 -1.68579996 9.647000310 C10 4.2689867 -2.36442089 12.4221001 -2.4841001 10.37049960 C11 6.0010376 -2.36442089 13.1918001 -0.163399994 9.617699620 O12 4.2689867 -3.36442089 11.3126001 -1.93589997 10.95230010 C13 6.0010376 -3.36442089 14.2875004 0.469500005 10.47770020 C14 6.86706257 -1.86442089 13.3235998 0.333799988 8.176699640C15 5.13501215 2.13557911 14.7505999 -3.95499992 6.379700180C16 6.0010376 0.635579109 16.9736996 -5.16090012 6.587600230C17 5.94402885 2.72336435 14.3788004 -4.96659994 5.278100010C18 4.32599497 2.72336435 15.2201004 -2.7019999 5.60139990O19 5.63501215 3.67442083 14.5755997-4.3125 4.013400080C20 4.63501215 3.67442083 15.5810003 -3.29640007 4.216100220 5.67194796 -0.5544208880 2.86602545 -2.1744208302 -0.6744208930 6.5379734 -2.674420830 3.7320509 -3.674420830 5.38103771 -3.364420890 6.0010376 -3.984420780 6.62103748 -3.364420890 7.17706251 -2.401356460 7.40399837 -1.554420830 6.55706263 -1.32748520 5.68743611.8541050 5.69103765 0.09864335510! 6.5379734 0.3255791070" 6.31103754 1.172514920# 6.2540288 2.186428550$6.510427 2.975541110% 3.75959682 2.975541110& 4.01599503 2.186428550' 4.69982004 4.291024210( 4.02856064 3.80332613042                   !!""##$$%%&&''(()00Hb017bc7a-34b4-44db-bba7-d87c571a9568Hb017bc7a-34b4-44db-bba7-d87c571a9568ڷ=qHwC<@x?5z]YH\Tp.?z?z?z?R?z?R?zR?z?zz?Rz?z?z?zz?zhigh?`low?`8[hoYE/5En}?=A:R Compound69g9nM@B ?S?x@?S}?x@?S?SB?X?@B$ǠQ@Ɩ?y@?_?i ?i 9?b$AuhMKo6d4@ޢ4@eޢ4@4@?T)b IA?¦yɀ?Sy׹ @xP?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(z?zzzzzzzzz?Rzz?Rzzzzzno?zyes? @8C  Hggz33zzQzQzz-?ٙ+?33@8GzBϫ/L ??? 2C9 pKi?`*2D6 affinity category?BBB category?T0BBB log([brain]:[blood])?`HIA category?k`"Hyde pKi estimate?~{P-gp category?$PPB90 category? hERG pIC50?ꟴ`logP?( logS? SڌFФXlz??+??ώ@?R???ϸ5?B`?q@j??YZĝ ????NF?NF@?x%U@ȀV]yy ?@?A?@?@?@?@?@low?high?;` medium?very high?8¸2@fehK?? ?d? ?ii`?d? ? ?Ŧ`w?}W?)?@?`8`? "?@?螵@?е?е@ 5?ح-M˔d6j?e?4?e?7?`?e?e?nj( ?`?0?e?0?h?e?K8?e?e@v@?=pIpO솗XTCC(C)N(C(C)C)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C OSA$c0286a55-b7ae-4bd1-a015-5982347410a145C1 4.2689867 1.15499997 15.7477999 -4.2592001 8.504899980N2 5.13501215 1.65499997 15.8074999 -4.28669977 7.158699990C3 4.2689867 0.15500000114.5948 -3.63739991 9.178400040O4 3.40296125 1.65499997 16.6432991 -4.75209999 9.163499830C5 3.40296125 -0.344999999 13.6731005 -4.41919994 9.851799960C6 5.13501215 -0.344999999 14.4282999 -2.25119996 9.128600120C7 3.40296125 -1.34500003 12.5888004 -3.8190999 10.49120040O8 2.53693581 0.155000001 13.8473997 -5.77820015 9.898699760C9 5.13501215 -1.34500003 13.3366003 -1.62919998 9.732500080 C10 4.2689867 -1.84500003 12.4280005 -2.44350004 10.44489960 C11 6.0010376 -1.84500003 13.2054005 -0.105400003 9.756500240 O12 4.2689867 -2.84500003 11.3339005-1.9059 11.06429960 C13 6.0010376 -2.84500003 14.3165998 0.488499999 10.62460040 C14 6.86706257 -1.34500003 13.3252001 0.439300001 8.331700330C15 6.0010376 1.15499997 15.0340004 -3.32360005 6.371300220C16 5.13501215 2.65499997 16.6459007 -5.28000021 6.482900140C17 6.0010376 0.155000001 15.8709002 -2.84759998 5.182300090C18 6.86706257 1.65499997 13.7559004 -3.99180007 5.860499860C19 4.2689867 3.15499997 15.9226999 -5.79489994 5.236899850C20 6.0010376 3.15499997 17.9712009 -4.63450003 6.073100090 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 6.5379734 0.8450000290 5.13501215 3.274999860! 5.38103771 0.1550000010" 6.0010376 -0.4650000040# 6.62103748 0.1550000010$ 7.17706251 1.118064280% 7.40399837 1.965000030& 6.55706263 2.191935540' 4.57898664 3.691935780( 3.7320509 3.464999910) 3.95898676 2.618064170* 6.31103754 2.618064170+ 6.5379734 3.464999910, 5.69103765 3.69193578045                  !"#$%&'()*+,  zOSA$c0286a55-b7ae-4bd1-a015-5982347410a145C1 4.2689867 1.15499997 15.7477999 -4.2592001 8.504899980N2 5.13501215 1.65499997 15.8074999 -4.28669977 7.158699990C3 4.2689867 0.15500000114.5948 -3.63739991 9.178400040O4 3.40296125 1.65499997 16.6432991 -4.75209999 9.163499830C5 3.40296125 -0.344999999 13.6731005 -4.41919994 9.851799960C6 5.13501215 -0.344999999 14.4282999 -2.25119996 9.128600120C7 3.40296125 -1.34500003 12.5888004 -3.8190999 10.49120040O8 2.53693581 0.155000001 13.8473997 -5.77820015 9.898699760C9 5.13501215 -1.34500003 13.3366003 -1.62919998 9.732500080 C10 4.2689867 -1.84500003 12.4280005 -2.44350004 10.44489960 C11 6.0010376 -1.84500003 13.2054005 -0.105400003 9.756500240 O12 4.2689867 -2.84500003 11.3339005-1.9059 11.06429960 C13 6.0010376 -2.84500003 14.3165998 0.488499999 10.62460040 C14 6.86706257 -1.34500003 13.3252001 0.439300001 8.331700330C15 6.0010376 1.15499997 15.0340004 -3.32360005 6.371300220C16 5.13501215 2.65499997 16.6459007 -5.28000021 6.482900140C17 6.0010376 0.155000001 15.8709002 -2.84759998 5.182300090C18 6.86706257 1.65499997 13.7559004 -3.99180007 5.860499860C19 4.2689867 3.15499997 15.9226999 -5.79489994 5.236899850C20 6.0010376 3.15499997 17.9712009 -4.63450003 6.073100090 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 6.5379734 0.8450000290 5.13501215 3.274999860! 5.38103771 0.1550000010" 6.0010376 -0.4650000040# 6.62103748 0.1550000010$ 7.17706251 1.118064280% 7.40399837 1.965000030& 6.55706263 2.191935540' 4.57898664 3.691935780( 3.7320509 3.464999910) 3.95898676 2.618064170* 6.31103754 2.618064170+ 6.5379734 3.464999910, 5.69103765 3.69193578045                   !!""##$$%%&&''(())**++,,00Hdb242c5a-6b50-49e9-9712-8d3371ead1f6Hdb242c5a-6b50-49e9-9712-8d3371ead1f6ڷ=qHwC<@`@?5z]YH\Tp.?zR?z?z?z?zR?P? =?z?z =?z??z?Q?Qhigh?€low?8KIRR|Od?=A:R Compound70g9nM@B @tB (Ҁi׀??O9?ViF8x"?ʀc0`c0`Ԁ?b$AuhMKo6d?$@Xn`.?I.ʡ {o?3q ݫ`?g@~"q ěě@ `?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?Q?Q?Q?z?z?z?z?z?z??z??z?zz?z?zno?yes?У8C  Hgg =`Rz@R-? =+?Q8GzBϫ/L ??ο`?/@ 2C9 pKi?@*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?\P-gp category? PPB90 category?phERG pIC50?@logP?logS?`SڌFФXlz?hJ ? ?p+?o?@"?w5?@"?ϛm?Ϋ?Xu"?¯ ?6?l??]?@?@@u`?x%U@ȀV]yy n| n| n| n| n| n| Hڠn| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??H`?\m?g:ۀ?:@?b??;@@?# ?Ŋ®??< KC`?b??{?s?s?v?ح-M˔d6j?h?Sh??`??E??E?ֈ?Æ?0p?x??x?(?v?x?x??(?(@^ ?=pIpO솗XXCOC(=O)C1CN(C1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C COSA$82f5ba0a-0c02-43c7-a279-91d9e857eb2640C1 4.2689867 0.551446617 15.8816996 -4.28459978 8.641099930N2 5.13501215 1.05144656 16.1746006 -4.12160015 7.335700040C3 4.2689867 -0.448553383 14.6666002-3.6724 9.205300330O4 3.40296125 1.0514465616.618 -4.94119978 9.352100370C5 3.40296125 -0.948553383 13.7298002 -4.45230007 9.859900470C6 5.13501215 -0.948553383 14.4568005 -2.29789996 9.07030010C7 3.40296125 -1.94855344 12.5861998 -3.86100006 10.39570050O8 2.53693581 -0.448553383 13.9468002 -5.79949999 9.991100310C9 5.13501215 -1.94855344 13.3073997 -1.68669999 9.569100380 C10 4.2689867 -2.44855332 12.3822002 -2.49659991 10.26519970 C11 6.0010376 -2.44855332 13.1231003 -0.169699997 9.50240040 O12 4.2689867 -3.44855332 11.2321997 -1.96899998 10.78380010 C13 6.86706257 -1.94855344 14.1745996 0.51080000410.38130 C14 6.0010376 -3.4485533213.2858 0.300700009 8.055600170C15 6.10093784 0.792627573 15.7276001 -3.23219991 6.253099920C16 5.39383078 2.01737237 17.0863991 -4.75080013 6.368500230C17 6.35975695 1.75855339 17.1032009 -3.42519999 5.599899770C18 7.22578239 2.258553517.0597 -3.57610011 4.101099970O19 8.09180737 1.75855339 16.1501007 -3.09039998 3.471100090O20 7.22578239 3.2585535 18.0314999 -4.24989986 3.465899940C21 8.09180737 3.7585535 17.9214001 -4.360899932.02230 5.67194796 -0.6385533810 2.86602545 -2.258553502 -0.7585533860 6.5379734 -2.758553270 3.7320509 -3.75855350 7.17706251 -2.485489130 7.40399837 -1.638553380 6.55706263 -1.411617760 5.38103771 -3.448553320 6.0010376 -4.068553450 6.62103748 -3.448553320 5.94047022 0.1937535550! 6.69981194 0.632159770" 5.5542984 2.616246460# 4.79495668 2.177839990$ 6.85163593 1.381121280% 8.40180779 3.221617940& 8.62874317 4.068553450' 7.78180742 4.29548931041                  !"#$%&'  OSA$82f5ba0a-0c02-43c7-a279-91d9e857eb2640C1 4.2689867 0.551446617 15.8816996 -4.28459978 8.641099930N2 5.13501215 1.05144656 16.1746006 -4.12160015 7.335700040C3 4.2689867 -0.448553383 14.6666002-3.6724 9.205300330O4 3.40296125 1.0514465616.618 -4.94119978 9.352100370C5 3.40296125 -0.948553383 13.7298002 -4.45230007 9.859900470C6 5.13501215 -0.948553383 14.4568005 -2.29789996 9.07030010C7 3.40296125 -1.94855344 12.5861998 -3.86100006 10.39570050O8 2.53693581 -0.448553383 13.9468002 -5.79949999 9.991100310C9 5.13501215 -1.94855344 13.3073997 -1.68669999 9.569100380 C10 4.2689867 -2.44855332 12.3822002 -2.49659991 10.26519970 C11 6.0010376 -2.44855332 13.1231003 -0.169699997 9.50240040 O12 4.2689867 -3.44855332 11.2321997 -1.96899998 10.78380010 C13 6.86706257 -1.94855344 14.1745996 0.51080000410.38130 C14 6.0010376 -3.4485533213.2858 0.300700009 8.055600170C15 6.10093784 0.792627573 15.7276001 -3.23219991 6.253099920C16 5.39383078 2.01737237 17.0863991 -4.75080013 6.368500230C17 6.35975695 1.75855339 17.1032009 -3.42519999 5.599899770C18 7.22578239 2.258553517.0597 -3.57610011 4.101099970O19 8.09180737 1.75855339 16.1501007 -3.09039998 3.471100090O20 7.22578239 3.2585535 18.0314999 -4.24989986 3.465899940C21 8.09180737 3.7585535 17.9214001 -4.360899932.02230 5.67194796 -0.6385533810 2.86602545 -2.258553502 -0.7585533860 6.5379734 -2.758553270 3.7320509 -3.75855350 7.17706251 -2.485489130 7.40399837 -1.638553380 6.55706263 -1.411617760 5.38103771 -3.448553320 6.0010376 -4.068553450 6.62103748 -3.448553320 5.94047022 0.1937535550! 6.69981194 0.632159770" 5.5542984 2.616246460# 4.79495668 2.177839990$ 6.85163593 1.381121280% 8.40180779 3.221617940& 8.62874317 4.068553450' 7.78180742 4.29548931041                   !!""##$$%%&&''(00H0e89cbd9-4269-4ab9-84a0-5e42ab643edcH0e89cbd9-4269-4ab9-84a0-5e42ab643edcڷ=qHwC<@\)?5z]YH\Tp.?z?zR?(zzz?RR?zz?z?R?R?z?zhigh?ٙlow?33@8s~F@퍃`?=A:R Compound71g9nM@B ?!&/@?Y]@?!&/@P`v!`?%n@`v?Jx`;w^?*4`j`jl{`?b$AuhMKo6d`Ƌ|`I&@?J ?%@}d2??@??@M?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?zzRzR?zRR?zzzzzzzno?`yes?z@8C  HggRRR@\@@\@R@ ޸RRp-?G +?G8GzBϫ/L ?D`?@݀?a 2C9 pKi?{@*2D6 affinity category?*KBBB category?B0BBB log([brain]:[blood])?=@HIA category?k`"Hyde pKi estimate?6 P-gp category?`PPB90 category? hERG pIC50?logP?logS?vSڌFФXlz?`? @?`? ?$2`?ΫA@?m#`?:?^ ?,:`?ȇl?`?@?`?Ԁ?S?@@n ?pjx%U@ȀV]yy n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??@?J`?@?1?ˇ?<@?<͙?ˇ?{W*??L&?`?S?`?/????ح-M˔d6j? ?/p? ?:?k?k?U ^ ?k?U ^ ?A@? ??G0? ?G0?V.? ? @?=pIpO솗XPCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(C2)N(C)C OSA$3a5d9416-d8c8-430e-8255-20a74187221842C1 4.2689867 0.801446617 15.8192997 -4.36299992 8.528300290N2 5.13501215 1.30144656 15.8444004 -4.56080008 7.19530010C3 4.2689867 -0.19855338314.6482 -3.72779989 9.156499860O4 3.40296125 1.30144656 16.7611008 -4.71369982 9.212800030C5 3.40296125 -0.698553383 13.7368002 -4.48880005 9.866800310C6 5.13501215 -0.698553383 14.4541998-2.3506 9.026200290C7 3.40296125 -1.69855344 12.6351995 -3.87579989 10.46290020O8 2.53693581 -0.198553383 13.9383001 -5.83900023 9.992799760C9 5.13501215 -1.69855344 13.3450003-1.7177 9.585499760 C10 4.2689867 -2.19855332 12.4469995 -2.50880003 10.33670040 C11 6.0010376 -2.19855332 13.1827002 -0.198200002 9.521300320 O12 4.2689867 -3.19855332 11.3369999 -1.95940006 10.91629980 C13 6.86706257 -1.69855344 14.2672997 0.466899991 10.37100030 C14 6.0010376 -3.1985533213.3146 0.267800003 8.069899560C15 6.10093784 1.04262757 14.8656998 -4.51170015 6.098800180C16 5.39383078 2.26737237 16.8642998 -4.91419983 6.196300030C17 6.35975695 2.0085535 15.7382002 -5.52610016 5.346700190N18 7.22578239 2.5085535 15.8628998 -5.26289988 3.906899930C19 8.09180737 2.0085535 16.7089996 -6.27349997 3.258199930C20 7.22578239 3.5085535 14.5418997 -5.19379997 3.267999890 5.67194796 -0.3885533810 2.86602545 -2.008553502 -0.5085533860 6.5379734 -2.508553270 3.7320509 -3.50855350 7.17706251 -2.235489130 7.40399837 -1.388553380 6.55706263 -1.161617760 5.38103771 -3.198553320 6.0010376 -3.818553210 6.62103748 -3.198553320 5.94047022 0.443753570 6.69981194 0.882159770! 5.5542984 2.866246460" 4.79495668 2.427839990# 6.27883053 2.623249290$ 7.78180742 1.471617820% 8.62874317 1.698553440& 8.40180779 2.545489070' 7.84578228 3.50855350( 7.22578239 4.128553390) 6.60578251 3.5085535043                  !"#$%&'()  OSA$3a5d9416-d8c8-430e-8255-20a74187221842C1 4.2689867 0.801446617 15.8192997 -4.36299992 8.528300290N2 5.13501215 1.30144656 15.8444004 -4.56080008 7.19530010C3 4.2689867 -0.19855338314.6482 -3.72779989 9.156499860O4 3.40296125 1.30144656 16.7611008 -4.71369982 9.212800030C5 3.40296125 -0.698553383 13.7368002 -4.48880005 9.866800310C6 5.13501215 -0.698553383 14.4541998-2.3506 9.026200290C7 3.40296125 -1.69855344 12.6351995 -3.87579989 10.46290020O8 2.53693581 -0.198553383 13.9383001 -5.83900023 9.992799760C9 5.13501215 -1.69855344 13.3450003-1.7177 9.585499760 C10 4.2689867 -2.19855332 12.4469995 -2.50880003 10.33670040 C11 6.0010376 -2.19855332 13.1827002 -0.198200002 9.521300320 O12 4.2689867 -3.19855332 11.3369999 -1.95940006 10.91629980 C13 6.86706257 -1.69855344 14.2672997 0.466899991 10.37100030 C14 6.0010376 -3.1985533213.3146 0.267800003 8.069899560C15 6.10093784 1.04262757 14.8656998 -4.51170015 6.098800180C16 5.39383078 2.26737237 16.8642998 -4.91419983 6.196300030C17 6.35975695 2.0085535 15.7382002 -5.52610016 5.346700190N18 7.22578239 2.5085535 15.8628998 -5.26289988 3.906899930C19 8.09180737 2.0085535 16.7089996 -6.27349997 3.258199930C20 7.22578239 3.5085535 14.5418997 -5.19379997 3.267999890 5.67194796 -0.3885533810 2.86602545 -2.008553502 -0.5085533860 6.5379734 -2.508553270 3.7320509 -3.50855350 7.17706251 -2.235489130 7.40399837 -1.388553380 6.55706263 -1.161617760 5.38103771 -3.198553320 6.0010376 -3.818553210 6.62103748 -3.198553320 5.94047022 0.443753570 6.69981194 0.882159770! 5.5542984 2.866246460" 4.79495668 2.427839990# 6.27883053 2.623249290$ 7.78180742 1.471617820% 8.62874317 1.698553440& 8.40180779 2.545489070' 7.84578228 3.50855350( 7.22578239 4.128553390) 6.60578251 3.5085535043                   !!""##$$%%&&''(())*00H84ffc3cb-9b8a-4f6a-989d-20490b5f7b5eH84ffc3cb-9b8a-4f6a-989d-20490b5f7b5eڷ=qHwC<@`A?5z]YH\Tp.??z??z?z@?z?z?z?z?z?zRz?z?zhigh?z@low?G8k2M/$-g?=A:R Compound72g9nM@B _Z?N@?N@_Z?,+?.}G?#nz`?ƨ 6g6g_?b$AuhMKo6d@`ф `@yW@? >K?f` @y?+ !` E44@ / ?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?z?S?z?z?z?z?zz?Rzz?Rz?z?z?zno?\)yes?G 8C  Hgg?zzRz?zz =zzpzpzz?z?z-?ff`+?8GzBϫ/L ?l? ?ш@ 2C9 pKi?$`*2D6 affinity category?BBB category?E0BBB log([brain]:[blood])?s`HIA category?k`"Hyde pKi estimate?ڀ& P-gp category?hrPPB90 category? hERG pIC50?CNlogP?`logS?SڌFФXlz? ?y`? ?&`? ?$@?Ρ^?^@?Ǎ?Ƞ R?U?@?9N? ? @O?Eyx%U@ȀV]yy ?1?1?1?1?1?1?low?Ehigh? medium?H very high?H 8¸2@fehK??@?ի@?{ ?ի@?@?Gۊc?=J?]=ۺ?1E? x?`?1E?ש? ? @V?ح-M˔d6j?s?ذ??s?P??d?s?s?p?s?0??@p ?=pIpO솗XHCCN(CC)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C OSA$1c95ff15-0050-4174-b808-5242bb6c9e5739C1 4.2689867 1.15499997 15.7567997 -4.37150002 8.524200440N2 5.13501215 1.65499997 15.7285004 -4.63549995 7.202899930C3 4.2689867 0.155000001 14.6026001 -3.72390008 9.170800210O4 3.40296125 1.65499997 16.7331009 -4.67269993 9.183600430C5 3.40296125 -0.344999999 13.6814003 -4.47840023 9.875300410C6 5.13501215 -0.34499999914.4347 -2.34120011 9.063799860C7 3.40296125 -1.34500003 12.5959997 -3.8538000610.48880O8 2.53693581 0.155000001 13.8572998 -5.83400011 9.978300090C9 5.13501215 -1.34500003 13.3418999 -1.69599998 9.640999790 C10 4.2689867 -1.84500003 12.4336996 -2.48149991 10.38580040 C11 6.0010376 -1.84500003 13.2088003 -0.172800004 9.602100370 O12 4.2689867 -2.84500003 11.3386002 -1.92009997 10.98190020 C13 6.0010376 -2.84500003 14.3179998 0.457700014 10.44670010 C14 6.86706257 -1.34500003 13.3299999 0.312999994 8.156399730C15 6.0010376 1.15499997 14.5738001 -4.22700024 6.398900030C16 5.13501215 2.65499997 16.8521996 -5.33080006 6.570400240C17 6.86706257 1.65499997 14.4359999 -5.15950012 5.193799970C18 6.0010376 3.15499997 17.7085991 -4.32240009 5.801899910 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.6025095 0.68005240 6.39956617 0.6800524590 4.9229598 3.237609390 4.52443123 2.547338010! 7.17706251 1.118064280" 7.40399837 1.965000030# 6.55706263 2.191935540$ 6.31103754 2.618064170% 6.5379734 3.464999910& 5.69103765 3.69193578039                  !"#$%&  OSA$1c95ff15-0050-4174-b808-5242bb6c9e5739C1 4.2689867 1.15499997 15.7567997 -4.37150002 8.524200440N2 5.13501215 1.65499997 15.7285004 -4.63549995 7.202899930C3 4.2689867 0.155000001 14.6026001 -3.72390008 9.170800210O4 3.40296125 1.65499997 16.7331009 -4.67269993 9.183600430C5 3.40296125 -0.344999999 13.6814003 -4.47840023 9.875300410C6 5.13501215 -0.34499999914.4347 -2.34120011 9.063799860C7 3.40296125 -1.34500003 12.5959997 -3.8538000610.48880O8 2.53693581 0.155000001 13.8572998 -5.83400011 9.978300090C9 5.13501215 -1.34500003 13.3418999 -1.69599998 9.640999790 C10 4.2689867 -1.84500003 12.4336996 -2.48149991 10.38580040 C11 6.0010376 -1.84500003 13.2088003 -0.172800004 9.602100370 O12 4.2689867 -2.84500003 11.3386002 -1.92009997 10.98190020 C13 6.0010376 -2.84500003 14.3179998 0.457700014 10.44670010 C14 6.86706257 -1.34500003 13.3299999 0.312999994 8.156399730C15 6.0010376 1.15499997 14.5738001 -4.22700024 6.398900030C16 5.13501215 2.65499997 16.8521996 -5.33080006 6.570400240C17 6.86706257 1.65499997 14.4359999 -5.15950012 5.193799970C18 6.0010376 3.15499997 17.7085991 -4.32240009 5.801899910 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.6025095 0.68005240 6.39956617 0.6800524590 4.9229598 3.237609390 4.52443123 2.547338010! 7.17706251 1.118064280" 7.40399837 1.965000030# 6.55706263 2.191935540$ 6.31103754 2.618064170% 6.5379734 3.464999910& 5.69103765 3.69193578039                   !!""##$$%%&&00H9e3a3b96-aecd-4897-973a-5a03bc077329H9e3a3b96-aecd-4897-973a-5a03bc077329ڷ=qHwC<@@?5z]YH\Tp.??zz? =??z?z?zR?z?zR??Q?z?z?zhigh?€low?8U Fj\' ?=A:R Compound73g9nM@B @5Ѐ?˖`@5Ѐ3w+ ?_7[?@\?l@`?l0@?7`  )P a9?b$AuhMKo6d΋D@$ 38`@wK?`38`2?e> ??H@Ց8̾@8Ցr!?@H}}}}@ @?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?T?z?T?z?z?z??z??z?z?z?z?z?z?T?z?z?z?z?z?T?T?T?z?Tno?z@yes?`8C  Hgg =` =`z@R =` z@z@-? =+?Q8GzBϫ/L ??oq`?bL 2C9 pKi?-*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?`HIA category?k`"Hyde pKi estimate?]P-gp category?xPPB90 category??|hERG pIC50?쫀logP?logS?SڌFФXlz?KC?@?KC?Ҍ@?l@?i?_LS? ?[?qAI?V? ?16?`?16? ?ԊA`?6?x?o ?ݽ??7 @ׇ?Q`x%U@ȀV]yy ?g?A?g?A?g?A?g?g?g?A?@?g?g?A?g?g?A?A?g?g?g?glow?high?;` medium?very high?8¸2@fehK??߀?p2?߀?H?@?䰍? ˀ?@?̛3 ?Ʒ`ˀ?n@? O?Ȍ?m?Ȍ? O?UC {? Ɨ?`?`?`?`?V?ح-M˔d6jpP??ʰ?ə0?ʰ@X?ʰ?ʞx@Xzπ|?\?t??E??t֕?ə0?H?ʞx?ʞx?ʞx?ʞx@?=pIpO솗XrCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)[C@@H](O)C3=NC=CC=C3OSA$4399aa70-02e8-4166-8ca0-e3043fe9593453C1 4.2689867 -0.344999999 15.5775995 -4.2256999 8.594300270N2 5.13501215 0.155000001 15.6232996 -4.29029989 7.24879980C3 4.2689867 -1.34500003 14.4336004 -3.58170009 9.262200360O4 3.40296125 0.155000001 16.4783993 -4.70349979 9.25679970C5 3.40296125 -1.84500003 13.4771004 -4.34779978 9.904500010C6 5.13501215 -1.84500003 14.3113003 -2.19029999 9.238900180C7 3.40296125 -2.84500003 12.4014997 -3.7270999 10.53909970O8 2.53693581 -1.34500003 13.6082001 -5.71229982 9.925700190C9 5.13501215 -2.84500003 13.2297001 -1.54680002 9.838299750 C10 4.2689867 -3.34500003 12.2846003 -2.34649992 10.51910020 C11 6.0010376 -3.34500003 13.1456003 -0.0205000006 9.892200470 O12 4.2689867 -4.34499979 11.1976995 -1.78750002 11.13220020 C13 6.86706257 -2.84500003 14.2922001 0.52369999910.74650 C14 6.0010376 -4.34499979 13.2518997 0.546400011 8.475000380C15 6.0010376 -0.344999999 14.8254995 -3.36960006 6.427599910C16 5.13501215 1.15499997 16.4766998 -5.27880001 6.575300220C17 6.86706257 0.155000001 15.7533998 -2.66669989 5.431900020C18 6.0010376 1.65499997 17.3824997 -4.55009985 5.57779980C19 6.86706257 1.15499997 16.5240993 -3.71749997 4.629499910C20 7.73308802 1.65499997 17.4265995 -3.01959991 3.60999990O21 8.59911346 1.15499997 18.5449009 -2.43799996 4.283400060C22 7.73308802 2.65499997 17.9158993 -4.02570009 2.600399970N23 8.59911346 3.15499997 17.1977997 -5.10370016 2.354099990C24 6.86706257 3.15499997 19.1093998 -3.80489993 1.939100030C25 8.59911346 4.15500021 17.5863991 -6.01079988 1.478999970C26 6.86706257 4.15500021 19.5505009 -4.736499791.01220C27 7.73308802 4.65500021 18.7712002 -5.86059999 0.7842000130 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 1.9650000300 9.13604927 1.4650000301 6.33012676 2.8450000302 9.13604927 4.4650001503 6.33012676 4.4650001504 7.73308802 5.2750001055             ! " # $ %&'()*+,-./01234 HOSA$4399aa70-02e8-4166-8ca0-e3043fe9593453C1 4.2689867 -0.344999999 15.5775995 -4.2256999 8.594300270N2 5.13501215 0.155000001 15.6232996 -4.29029989 7.24879980C3 4.2689867 -1.34500003 14.4336004 -3.58170009 9.262200360O4 3.40296125 0.155000001 16.4783993 -4.70349979 9.25679970C5 3.40296125 -1.84500003 13.4771004 -4.34779978 9.904500010C6 5.13501215 -1.84500003 14.3113003 -2.19029999 9.238900180C7 3.40296125 -2.84500003 12.4014997 -3.7270999 10.53909970O8 2.53693581 -1.34500003 13.6082001 -5.71229982 9.925700190C9 5.13501215 -2.84500003 13.2297001 -1.54680002 9.838299750 C10 4.2689867 -3.34500003 12.2846003 -2.34649992 10.51910020 C11 6.0010376 -3.34500003 13.1456003 -0.0205000006 9.892200470 O12 4.2689867 -4.34499979 11.1976995 -1.78750002 11.13220020 C13 6.86706257 -2.84500003 14.2922001 0.52369999910.74650 C14 6.0010376 -4.34499979 13.2518997 0.546400011 8.475000380C15 6.0010376 -0.344999999 14.8254995 -3.36960006 6.427599910C16 5.13501215 1.15499997 16.4766998 -5.27880001 6.575300220C17 6.86706257 0.155000001 15.7533998 -2.66669989 5.431900020C18 6.0010376 1.65499997 17.3824997 -4.55009985 5.57779980C19 6.86706257 1.15499997 16.5240993 -3.71749997 4.629499910C20 7.73308802 1.65499997 17.4265995 -3.01959991 3.60999990O21 8.59911346 1.15499997 18.5449009 -2.43799996 4.283400060C22 7.73308802 2.65499997 17.9158993 -4.02570009 2.600399970N23 8.59911346 3.15499997 17.1977997 -5.10370016 2.354099990C24 6.86706257 3.15499997 19.1093998 -3.80489993 1.939100030C25 8.59911346 4.15500021 17.5863991 -6.01079988 1.478999970C26 6.86706257 4.15500021 19.5505009 -4.736499791.01220C27 7.73308802 4.65500021 18.7712002 -5.86059999 0.7842000130 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 1.9650000300 9.13604927 1.4650000301 6.33012676 2.8450000302 9.13604927 4.4650001503 6.33012676 4.4650001504 7.73308802 5.2750001055           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/1021324354600H532e4570-5fe6-4ab5-9b59-755260ac3de2H532e4570-5fe6-4ab5-9b59-755260ac3de2ڷ=qHwC<@?5z]YH\Tp.??z@?R?@????z@?R?R?@?R?R?z@?z???R?high?ۅlow?=p8Y}Ktљv[ؿ?=A:R Compound74g9nM@B @5Ѐ?˖`@5Ѐ3w+ ?_7[?@\?l@`?l0@?7`  )P a9?b$AuhMKo6d΋D@$ 38`@wK?`38`2?e> ??H@Ց8̾@8Ցr!?@H}}}}@ @?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?T?z?T?z?z?z??z??z?z?z?z?z?z?T?z?z?z?z?z?T?T?T?z?Tno?z@yes?`8C  Hgg =` =`z@R =` z@z@-? =+?Q8GzBϫ/L ??V" ?ҝ@ 2C9 pKi?-*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?`HIA category?k`"Hyde pKi estimate?~{P-gp category?xPPB90 category??|hERG pIC50?쫀logP?logS?SڌFФXlz?KC?@?KC?Ҍ@?l@?i?_LS? ?[?qAI?V? ?16?`?16? ?ԊA`?6?x?o ?ݽ??7 @ׇ?Q`x%U@ȀV]yy ?g?A?g?A?g?A?g?g?g?A?@?g?g?A?g?g?A?A?g?g?g?glow?high?;` medium?very high?8¸2@fehK??߀?p2?߀?H?@?䰍? ˀ?@?̛3 ?Ʒ`ˀ?n@? O?Ȍ?m?Ȍ? O?UC {? Ɨ?`?`?`?`?V?ح-M˔d6jpP??ʰ?ə0?ʰ@X?ʰ?ʞx@Xzπ|?\?t??E??t֕?ə0?H?ʞx?ʞx?ʞx?ʞx@?=pIpO솗XpCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)[C@H](O)C3=NC=CC=C3OSA$b8333ba1-69bd-4e8a-b321-ed4d9f7b2d0253C1 4.2689867 -0.344999999 15.8625002 -4.29460001 8.585499760N2 5.13501215 0.155000001 16.0102005 -4.30600023 7.245999810C3 4.2689867 -1.3450000314.6657 -3.68370008 9.189299580O4 3.40296125 0.155000001 16.7145996 -4.79290009 9.295599940C5 3.40296125 -1.84500003 13.7285004 -4.47100019 9.834099770C6 5.13501215 -1.84500003 14.4738998 -2.30270004 9.10190010C7 3.40296125 -2.84500003 12.6022997 -3.88120008 10.40779970O8 2.53693581 -1.3450000313.9277 -5.82469988 9.918600080C9 5.13501215 -2.84500003 13.3417997-1.6918 9.639100070 C10 4.2689867 -3.3450000312.4164 -2.51049995 10.32429980 C11 6.0010376 -3.34500003 13.1787996 -0.171000004 9.624099730 O12 4.2689867 -4.34499979 11.2827997 -1.98380005 10.87870030 C13 6.86706257 -2.84500003 14.2623997 0.46660000110.49580 C14 6.0010376 -4.34499979 13.3114996 0.342000008 8.188799860C15 6.0010376 -0.344999999 15.4377003 -3.23390007 6.420400140C16 5.13501215 1.1549999716.7521 -5.38759995 6.583899970C17 6.86706257 0.155000001 16.5443001 -2.64529991 5.539800170C18 6.0010376 1.65499997 17.8411007 -4.77019978 5.701099870C19 6.86706257 1.15499997 17.2059994 -3.76950002 4.739500050C20 7.73308802 1.65499997 18.2887993 -3.18070006 3.832799910O21 8.59911346 1.15499997 17.7241993 -2.14299989 3.028800010C22 7.73308802 2.65499997 18.8407001 -4.26300001 2.941200020N23 8.59911346 3.15499997 18.0126991 -5.04650021 2.278399940C24 6.86706257 3.15499997 20.2089996 -4.41930008 2.823199990C25 8.59911346 4.15500021 18.4501991 -6.00640011 1.486799960C26 6.86706257 4.15500021 20.7063999 -5.41809988 2.000499960C27 7.73308802 4.6550002119.8048 -6.22599983 1.324100020 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 1.9650000300 9.13604927 1.4650000301 6.33012676 2.8450000302 9.13604927 4.4650001503 6.33012676 4.4650001504 7.73308802 5.2750001055             ! " # $ %&'()*+,-./01234 <OSA$b8333ba1-69bd-4e8a-b321-ed4d9f7b2d0253C1 4.2689867 -0.344999999 15.8625002 -4.29460001 8.585499760N2 5.13501215 0.155000001 16.0102005 -4.30600023 7.245999810C3 4.2689867 -1.3450000314.6657 -3.68370008 9.189299580O4 3.40296125 0.155000001 16.7145996 -4.79290009 9.295599940C5 3.40296125 -1.84500003 13.7285004 -4.47100019 9.834099770C6 5.13501215 -1.84500003 14.4738998 -2.30270004 9.10190010C7 3.40296125 -2.84500003 12.6022997 -3.88120008 10.40779970O8 2.53693581 -1.3450000313.9277 -5.82469988 9.918600080C9 5.13501215 -2.84500003 13.3417997-1.6918 9.639100070 C10 4.2689867 -3.3450000312.4164 -2.51049995 10.32429980 C11 6.0010376 -3.34500003 13.1787996 -0.171000004 9.624099730 O12 4.2689867 -4.34499979 11.2827997 -1.98380005 10.87870030 C13 6.86706257 -2.84500003 14.2623997 0.46660000110.49580 C14 6.0010376 -4.34499979 13.3114996 0.342000008 8.188799860C15 6.0010376 -0.344999999 15.4377003 -3.23390007 6.420400140C16 5.13501215 1.1549999716.7521 -5.38759995 6.583899970C17 6.86706257 0.155000001 16.5443001 -2.64529991 5.539800170C18 6.0010376 1.65499997 17.8411007 -4.77019978 5.701099870C19 6.86706257 1.15499997 17.2059994 -3.76950002 4.739500050C20 7.73308802 1.65499997 18.2887993 -3.18070006 3.832799910O21 8.59911346 1.15499997 17.7241993 -2.14299989 3.028800010C22 7.73308802 2.65499997 18.8407001 -4.26300001 2.941200020N23 8.59911346 3.15499997 18.0126991 -5.04650021 2.278399940C24 6.86706257 3.15499997 20.2089996 -4.41930008 2.823199990C25 8.59911346 4.15500021 18.4501991 -6.00640011 1.486799960C26 6.86706257 4.15500021 20.7063999 -5.41809988 2.000499960C27 7.73308802 4.6550002119.8048 -6.22599983 1.324100020 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.40399837 0.8449999690/ 8.27002335 1.9650000300 9.13604927 1.4650000301 6.33012676 2.8450000302 9.13604927 4.4650001503 6.33012676 4.4650001504 7.73308802 5.2750001055           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/1021324354600H8de6da7f-6c91-43c4-b918-dc16812437c7H8de6da7f-6c91-43c4-b918-dc16812437c7ڷ=qHwC<@`@?5z]YH\Tp.??z@?R?@????z@?R?R?@?R?R?z@?z???R?high?ۅlow?=p8VC_‡?=A:R Compound75g9nM@B mk@?i>@8@??ՠf]%? gty]%?`Do`Do`o-`?b$AuhMKo6d?`W߀pg>߀y.6?׀ß枎@?e ?P`ßm܀~ ~ @`?)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(z?R?z?z?z?R?z?z??z??z?zz?z?zno?€yes?(8C  Hgg?z?zR?z =zəəz?z?z-? @+?z8GzBϫ/L ?͡C? ?d` 2C9 pKi?*2D6 affinity category?BBB category?: 0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?݋K@P-gp category?SPPB90 category?phERG pIC50?˾logP?% logS?`SڌFФXlz?֘?+H?ɇz?@??@?͟ C`?Ϳ?_`º?'@? #?n?U`?X?I?I@l@?ⷄx%U@ȀV]yy ??1?1?????????low?Ehigh? medium?H very high?H 8¸2@fehK??L@??q@H ?q@? "?3u`?1ۆ?[?(@?D`?[?ڌ?/ ?/ @D- ?ح-M˔d6j| {]{P^p@] |PšY|i@@?=pIpO솗XNCSC1CN(C1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C OSA$439342f1-bafa-4fa9-9e9b-ab45c7f6963c38C1 4.2689867 0.801446617 15.8389997 -4.34849977 8.538599970N2 5.13501215 1.30144656 15.9076996 -4.47219992 7.198299880C3 4.2689867 -0.198553383 14.6612997 -3.71939993 9.160599710O4 3.40296125 1.30144656 16.7467995 -4.76100016 9.234600070C5 3.40296125 -0.698553383 13.7496996 -4.48519993 9.865500450C6 5.13501215 -0.698553383 14.4612999 -2.34299994 9.02989960C7 3.40296125 -1.69855344 12.6417999 -3.87789989 10.45569990O8 2.53693581 -0.198553383 13.9570999 -5.83449984 9.991800310C9 5.13501215 -1.69855344 13.3458996 -1.71589994 9.583299640 C10 4.2689867 -2.19855332 12.4476995 -2.51180005 10.32909970 C11 6.0010376 -2.19855332 13.1766005-0.1972 9.518899920 O12 4.2689867 -3.19855332 11.3318005 -1.96819997 10.90279960 C13 6.86706257 -1.69855344 14.2552004 0.472900003 10.37230010 C14 6.0010376 -3.19855332 13.3107004 0.269899994 8.068099980C15 6.10093784 1.04262757 15.0078001 -4.21649981 6.06370020C16 5.39383078 2.26737237 16.9183006 -4.91620016 6.226299760C17 6.35975695 2.0085535 15.7631998 -5.30509996 5.288799760S18 7.22578239 2.5085535 16.0594997 -4.90670013 3.544199940C19 7.22578239 3.5085535 16.9199009 -6.38049984 2.929399970 5.67194796 -0.3885533810 2.86602545 -2.008553502 -0.5085533860 6.5379734 -2.508553270 3.7320509 -3.50855350 7.17706251 -2.235489130 7.40399837 -1.388553380 6.55706263 -1.161617760 5.38103771 -3.198553320 6.0010376 -3.818553210 6.62103748 -3.198553320 5.94047022 0.443753570 6.69981194 0.882159770 5.5542984 2.866246460! 4.79495668 2.427839990" 6.27883053 2.623249290# 7.84578228 3.50855350$ 7.22578239 4.128553390% 6.60578251 3.5085535039                  !"#$%  OSA$439342f1-bafa-4fa9-9e9b-ab45c7f6963c38C1 4.2689867 0.801446617 15.8389997 -4.34849977 8.538599970N2 5.13501215 1.30144656 15.9076996 -4.47219992 7.198299880C3 4.2689867 -0.198553383 14.6612997 -3.71939993 9.160599710O4 3.40296125 1.30144656 16.7467995 -4.76100016 9.234600070C5 3.40296125 -0.698553383 13.7496996 -4.48519993 9.865500450C6 5.13501215 -0.698553383 14.4612999 -2.34299994 9.02989960C7 3.40296125 -1.69855344 12.6417999 -3.87789989 10.45569990O8 2.53693581 -0.198553383 13.9570999 -5.83449984 9.991800310C9 5.13501215 -1.69855344 13.3458996 -1.71589994 9.583299640 C10 4.2689867 -2.19855332 12.4476995 -2.51180005 10.32909970 C11 6.0010376 -2.19855332 13.1766005-0.1972 9.518899920 O12 4.2689867 -3.19855332 11.3318005 -1.96819997 10.90279960 C13 6.86706257 -1.69855344 14.2552004 0.472900003 10.37230010 C14 6.0010376 -3.19855332 13.3107004 0.269899994 8.068099980C15 6.10093784 1.04262757 15.0078001 -4.21649981 6.06370020C16 5.39383078 2.26737237 16.9183006 -4.91620016 6.226299760C17 6.35975695 2.0085535 15.7631998 -5.30509996 5.288799760S18 7.22578239 2.5085535 16.0594997 -4.90670013 3.544199940C19 7.22578239 3.5085535 16.9199009 -6.38049984 2.929399970 5.67194796 -0.3885533810 2.86602545 -2.008553502 -0.5085533860 6.5379734 -2.508553270 3.7320509 -3.50855350 7.17706251 -2.235489130 7.40399837 -1.388553380 6.55706263 -1.161617760 5.38103771 -3.198553320 6.0010376 -3.818553210 6.62103748 -3.198553320 5.94047022 0.443753570 6.69981194 0.882159770 5.5542984 2.866246460! 4.79495668 2.427839990" 6.27883053 2.623249290# 7.84578228 3.50855350$ 7.22578239 4.128553390% 6.60578251 3.5085535039                   !!""##$$%%&00H66d072ed-7f66-4f44-8451-6b58efd41c45H66d072ed-7f66-4f44-8451-6b58efd41c45ڷ=qHwC<@S?5z]YH\Tp.?z? =?R?R =?R?(z?z?zz?z?z? =??(?R?Rhigh?ٙlow?33@8ܿۦIE?=A:R Compound76g9nM@B * ?* q]@? @?Y`?;@: ??cF@?]m`?Zzt?ZztW`?b$AuhMKo6d@q}@șUM`?Yρ?ec?ĝK巽?+@@K׈o@tt@{?)`8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?z?Rz?zzz?zz?z?z?zno?`yes?`8C  HggУ Q€У ?zff`ff`-?+?8GzBϫ/L ?֓ ?91?ٳ4 2C9 pKi?B`*2D6 affinity category?--@BBB category?@0BBB log([brain]:[blood])? HIA category?k`"Hyde pKi estimate? P-gp category?jPPB90 category?@hERG pIC50?BlogP?logS?SڌFФXlz?_o?W?_o?&@?e0 ?(2?ϪR0?l ??¦`?3 U?b`???:@?:@@z?& x%U@ȀV]yy ?H@S?H@SSSSS?H@?H@?H@S?H@?H@?H@?H@low? high? medium?䴵 very high? 8¸2@fehK?? I@?u@? I@?e? ?v@w ?Y@؜ ?c:?~@~? ?ϪBހ-?!@? ?[?N?N?G ?ح-M˔d6j? x?? xl?G,?"?`(p?VzPo?z$Po?z$?? x? x@R?=pIpO솗XPCC(C)N(CCO)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C OSA$192275ba-1690-49a3-92b4-c2036cedbf2843C1 4.2689867 1.15499997 15.8240004 -4.37860012 8.515700340N2 5.13501215 1.65499997 15.8143997-4.6243 7.190499780C3 4.2689867 0.155000001 14.6598997 -3.74160004 9.155099870O4 3.40296125 1.65499997 16.7915001 -4.68730021 9.184300420C5 3.40296125 -0.34499999913.7395 -4.50489998 9.85089970C6 5.13501215 -0.344999999 14.4818001 -2.3599999 9.050000190C7 3.40296125 -1.34500003 12.6445999 -3.89039993 10.45779990O8 2.53693581 0.155000001 13.9253998 -5.85949993 9.952199940C9 5.13501215 -1.34500003 13.3795996 -1.72490001 9.620400430 C10 4.2689867 -1.84500003 12.4722996 -2.51909995 10.35669990 C11 6.0010376 -1.84500003 13.2348003 -0.202700004 9.583999630 O12 4.2689867 -2.84500003 11.3682003 -1.9679000410.94590 C13 6.0010376 -2.8450000314.3364 0.435000002 10.43299960 C14 6.86706257 -1.34500003 13.3564997 0.286799997 8.139499660C15 5.13501215 2.65499997 14.7313004 -4.09859991 6.355800150C16 6.0010376 1.15499997 16.8871994 -5.41699982 6.584700110C17 4.2689867 3.15499997 15.1736002 -2.7802999 5.717400070C18 6.0010376 3.15499997 14.3970003 -5.11000013 5.257400040C19 6.86706257 1.65499997 17.9178009 -4.48040009 5.951000210O20 7.73308802 1.15499997 18.9857998 -5.25180006 5.397699830 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.13501215 3.274999860 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.57898664 3.691935780# 3.7320509 3.464999910$ 3.95898676 2.618064170% 6.31103754 2.618064170& 6.5379734 3.464999910' 5.69103765 3.691935780( 7.26559067 2.129947660) 6.46853399 2.129947420* 8.2700243 1.46500003043                  !"#$%&'()*  OSA$192275ba-1690-49a3-92b4-c2036cedbf2843C1 4.2689867 1.15499997 15.8240004 -4.37860012 8.515700340N2 5.13501215 1.65499997 15.8143997-4.6243 7.190499780C3 4.2689867 0.155000001 14.6598997 -3.74160004 9.155099870O4 3.40296125 1.65499997 16.7915001 -4.68730021 9.184300420C5 3.40296125 -0.34499999913.7395 -4.50489998 9.85089970C6 5.13501215 -0.344999999 14.4818001 -2.3599999 9.050000190C7 3.40296125 -1.34500003 12.6445999 -3.89039993 10.45779990O8 2.53693581 0.155000001 13.9253998 -5.85949993 9.952199940C9 5.13501215 -1.34500003 13.3795996 -1.72490001 9.620400430 C10 4.2689867 -1.84500003 12.4722996 -2.51909995 10.35669990 C11 6.0010376 -1.84500003 13.2348003 -0.202700004 9.583999630 O12 4.2689867 -2.84500003 11.3682003 -1.9679000410.94590 C13 6.0010376 -2.8450000314.3364 0.435000002 10.43299960 C14 6.86706257 -1.34500003 13.3564997 0.286799997 8.139499660C15 5.13501215 2.65499997 14.7313004 -4.09859991 6.355800150C16 6.0010376 1.15499997 16.8871994 -5.41699982 6.584700110C17 4.2689867 3.15499997 15.1736002 -2.7802999 5.717400070C18 6.0010376 3.15499997 14.3970003 -5.11000013 5.257400040C19 6.86706257 1.65499997 17.9178009 -4.48040009 5.951000210O20 7.73308802 1.15499997 18.9857998 -5.25180006 5.397699830 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.13501215 3.274999860 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.57898664 3.691935780# 3.7320509 3.464999910$ 3.95898676 2.618064170% 6.31103754 2.618064170& 6.5379734 3.464999910' 5.69103765 3.691935780( 7.26559067 2.129947660) 6.46853399 2.129947420* 8.2700243 1.46500003043                   !!""##$$%%&&''(())**00Hb5190ce3-6dc6-4340-b879-5231d4972ed6Hb5190ce3-6dc6-4340-b879-5231d4972ed6ڷ=qHwC<@`?5z]YH\Tp.?z?z?zz?R?zz?zz?zz?z?z??z?zhigh?ff`low?85Q~Bew?=A:R Compound77g9nM@B ?m??m?f`}cʠV$ /3@I"6?!so?3?x,??3?x,?ԙ$AuhMKo6dN`5N`꽝  Aa@?6  <`?@̰q?UBј`Êmј`Êm@ !J?8d+@]/{?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?zzz?Rzz?R?녀?z????no?pyes?`8C  HggzzPzθQzθQzQRzzzz-?ٙ+?33@8GzBϫ/L ?͋J?ͽZ?Z@ 2C9 pKi?*2D6 affinity category?BBB category?T0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?PPB90 category?phERG pIC50??[logP?lR@logS?SڌFФXlz?=ߠ?Ы@?=ߠ?Ҙ'?~p?j?9b?„;?j`?ͱZ@-@?+?`?Џ???Џ?@?Ǡx%U@ȀV]yy ?1?1?1?1low?Ehigh? medium?H very high?H 8¸2@fehK???.@??u?P? ?F@5"?P?@'f ?GGS?Ê?f??LjN`?f??LjN`@(?ح-M˔d6j??t??= ?@?¡?Y@mp?@?Y@mp?ǐs?U8?9?p??9?p?@?=pIpO솗XLCC(C)C1=CC(=C(O)C=C1O)C(=O)N(CC=C)CC=C MOSA$00f7acba-d520-4eb5-a508-b7320cfc83b341C1 4.2689867 0.65499997115.7254 -4.33809996 8.54860020N2 5.13501215 1.15499997 15.6955004 -4.58580017 7.224100110C3 4.2689867 -0.344999999 14.5741997 -3.69330001 9.203399660O4 3.40296125 1.15499997 16.7005005 -4.65150023 9.203900340C5 3.40296125 -0.845000029 13.6337004 -4.4552002 9.873499870C6 5.13501215 -0.845000029 14.4287996-2.3053 9.138999940C7 3.40296125 -1.8450000312.5513 -3.83360004 10.49520020O8 2.53693581 -0.344999999 13.7875996 -5.81610012 9.934700010C9 5.13501215 -1.84500003 13.3395996 -1.66190004 9.725099560 C10 4.2689867 -2.34500003 12.4112997 -2.45630002 10.43459990 C11 6.0010376 -2.34500003 13.2305002 -0.136299998 9.733599660 O12 4.2689867 -3.34500003 11.3184996 -1.89699996 11.03689960 C13 6.0010376 -3.34500003 14.3488998 0.450199991 10.59729960 C14 6.86706257 -1.84500003 13.3599997 0.39230001 8.303600310C15 6.0010376 0.654999971 14.4998999 -4.25670004 6.44409990C16 5.13501215 2.15499997 16.8586006 -5.18450022 6.564499860C17 6.86706257 1.15499997 14.6387997 -2.86870003 5.873600010C18 6.0010376 2.65499997 16.6474991 -5.1796999 5.072400090C19 7.73308802 0.654999971 13.5816002 -2.10669994 5.739999770C20 6.0010376 3.65499997 16.4906998 -6.31029987 4.429299830 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.6025095 0.1800523850 6.39956617 0.1800524740! 4.9229598 2.737609390" 4.52443123 2.047338010# 6.86706257 1.774999980$ 6.5379734 2.345000030% 7.73308802 0.03499997030& 8.27002335 0.9649999740' 6.5379734 3.964999910( 5.46410179 3.96499991041                  !"#$%&'(  OSA$00f7acba-d520-4eb5-a508-b7320cfc83b341C1 4.2689867 0.65499997115.7254 -4.33809996 8.54860020N2 5.13501215 1.15499997 15.6955004 -4.58580017 7.224100110C3 4.2689867 -0.344999999 14.5741997 -3.69330001 9.203399660O4 3.40296125 1.15499997 16.7005005 -4.65150023 9.203900340C5 3.40296125 -0.845000029 13.6337004 -4.4552002 9.873499870C6 5.13501215 -0.845000029 14.4287996-2.3053 9.138999940C7 3.40296125 -1.8450000312.5513 -3.83360004 10.49520020O8 2.53693581 -0.344999999 13.7875996 -5.81610012 9.934700010C9 5.13501215 -1.84500003 13.3395996 -1.66190004 9.725099560 C10 4.2689867 -2.34500003 12.4112997 -2.45630002 10.43459990 C11 6.0010376 -2.34500003 13.2305002 -0.136299998 9.733599660 O12 4.2689867 -3.34500003 11.3184996 -1.89699996 11.03689960 C13 6.0010376 -3.34500003 14.3488998 0.450199991 10.59729960 C14 6.86706257 -1.84500003 13.3599997 0.39230001 8.303600310C15 6.0010376 0.654999971 14.4998999 -4.25670004 6.44409990C16 5.13501215 2.15499997 16.8586006 -5.18450022 6.564499860C17 6.86706257 1.15499997 14.6387997 -2.86870003 5.873600010C18 6.0010376 2.65499997 16.6474991 -5.1796999 5.072400090C19 7.73308802 0.654999971 13.5816002 -2.10669994 5.739999770C20 6.0010376 3.65499997 16.4906998 -6.31029987 4.429299830 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.6025095 0.1800523850 6.39956617 0.1800524740! 4.9229598 2.737609390" 4.52443123 2.047338010# 6.86706257 1.774999980$ 6.5379734 2.345000030% 7.73308802 0.03499997030& 8.27002335 0.9649999740' 6.5379734 3.964999910( 5.46410179 3.96499991041                   !!""##$$%%&&''((00H352ae171-7231-4da1-8dc9-25c10ba89df0H352ae171-7231-4da1-8dc9-25c10ba89df0ڷ=qHwC<@@?5z]YH\Tp.?z?z?zzzzzzR?zz??z?z??z?zhigh?ٙlow?33@8ѣ)爼N܄]o?=A:R Compound78g9nM@B bw ?;bw iuTqm ?H?bX?3j/f /Lg`Z_?b$AuhMKo6d.kP .k8UN?y?Qy ?+?^ І; iiV%Y@@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?zz?z?z?z?zzzzPz???z?zno?pyes?G 8C  Hggz@z@z@z@z@z@z@z@z@z@Qz@z@z@z@z@z@QQz@z@-?+?z@8GzBϫ/L ??[@?l 2C9 pKi?ﲇ *2D6 affinity category?BBB category? 0BBB log([brain]:[blood])?EHIA category?k`"Hyde pKi estimate?@P-gp category?`PPB90 category?/ hERG pIC50?`logP?߹logS?BSڌFФXlz??Ё??Ґ|??= ?0?!?pP q?O?֧@?@?p ?ޛ?p ?@?۠?N? ?U)??]@@?]Ex%U@ȀV]yy ?1?1?1?1?-t?1?1low?Ehigh? medium?H very high?H 8¸2@fehK??y??y??v?f6?s٫K?v?HT? ٖi?>?C?0?졨?0?C?hh?v?U@]?ح-M˔d6j???P??i?d?i?pȲ?d?AȲ?XA??N?OP?p?OP?N?rr?dr?@u?=pIpO솗XbCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC(CC2)C3=NN=C[N]3C OSA$c1eda763-535d-4a35-90b5-260520386b0149C1 4.2689867 0.323173761 15.7926998 -4.37179995 8.546500210N2 5.13501215 0.823173761 15.8100996 -4.57870007 7.214700220C3 4.2689867 -0.676826239 14.6262999 -3.73000002 9.176899910O4 3.40296125 0.823173761 16.7376995 -4.71950006 9.228199960C5 3.40296125 -1.17682624 13.6998997 -4.48909998 9.869500160C6 5.13501215 -1.17682624 14.4521999 -2.34840012 9.066499710C7 3.40296125 -2.17682624 12.6028004 -3.8699998910.46770O8 2.53693581 -0.676826239 13.8817997 -5.8435998 9.97589970C9 5.13501215 -2.17682624 13.3481998 -1.70879996 9.628199580 C10 4.2689867 -2.67682624 12.4343996 -2.49860001 10.36139970 C11 6.0010376 -2.67682624 13.2073002 -0.186299995 9.58629990 O12 4.2689867 -3.67682624 11.3282003 -1.94289994 10.94219970 C13 6.86706257 -2.17682624 14.3095999 0.451499999 10.43430040 C14 6.0010376 -3.67682624 13.3318005 0.297699988 8.140199660C15 6.0010376 0.323173761 14.6511002 -4.21969986 6.386099820C16 5.13501215 1.8231737616.9909 -5.161900046.56320C17 6.86706257 0.823173761 15.1219997 -3.30990005 5.247300150C18 6.0010376 2.32317376 17.4304008 -4.23920012 5.421999930C19 6.86706257 1.82317376 16.2521992 -4.00139999 4.481299880C20 7.73308802 2.32317376 16.6951008 -3.12360001 3.339200020N21 8.6466341 1.91643715 17.5907993 -2.17580009 3.394099950N22 7.83761644 3.31769562 16.2413998 -3.17589998 2.063499930N23 9.31576443 2.6595819 17.7180996 -1.63269997 2.23550010C24 8.81576443 3.52560735 16.9120007 -2.21160007 1.387899990C25 7.09447193 3.98682618 15.2312002 -4.08979988 1.524199960 5.67194796 -0.8668262360 2.86602545 -2.4868261802 -0.9868262410 6.5379734 -2.986826180 3.7320509 -3.986826180 7.17706251 -2.713761810 7.40399837 -1.866826180 6.55706263 -1.639890550! 5.38103771 -3.676826240" 6.0010376 -4.296826360# 6.62103748 -3.676826240$ 5.6025095 -0.1517738250% 6.39956617 -0.1517737360& 4.9229598 2.405783180' 4.52443123 1.715511920( 7.07911491 0.2405643610) 7.47764349 0.9308356640* 6.39956617 2.798121210+ 5.6025095 2.798121450, 7.40399837 1.51317370- 9.06794071 4.092005730. 7.50933313 4.447576050/ 6.63372231 4.4016871500 6.67961073 3.52607656051               ! " #$%&'()*+,-./0 &OSA$c1eda763-535d-4a35-90b5-260520386b0149C1 4.2689867 0.323173761 15.7926998 -4.37179995 8.546500210N2 5.13501215 0.823173761 15.8100996 -4.57870007 7.214700220C3 4.2689867 -0.676826239 14.6262999 -3.73000002 9.176899910O4 3.40296125 0.823173761 16.7376995 -4.71950006 9.228199960C5 3.40296125 -1.17682624 13.6998997 -4.48909998 9.869500160C6 5.13501215 -1.17682624 14.4521999 -2.34840012 9.066499710C7 3.40296125 -2.17682624 12.6028004 -3.8699998910.46770O8 2.53693581 -0.676826239 13.8817997 -5.8435998 9.97589970C9 5.13501215 -2.17682624 13.3481998 -1.70879996 9.628199580 C10 4.2689867 -2.67682624 12.4343996 -2.49860001 10.36139970 C11 6.0010376 -2.67682624 13.2073002 -0.186299995 9.58629990 O12 4.2689867 -3.67682624 11.3282003 -1.94289994 10.94219970 C13 6.86706257 -2.17682624 14.3095999 0.451499999 10.43430040 C14 6.0010376 -3.67682624 13.3318005 0.297699988 8.140199660C15 6.0010376 0.323173761 14.6511002 -4.21969986 6.386099820C16 5.13501215 1.8231737616.9909 -5.161900046.56320C17 6.86706257 0.823173761 15.1219997 -3.30990005 5.247300150C18 6.0010376 2.32317376 17.4304008 -4.23920012 5.421999930C19 6.86706257 1.82317376 16.2521992 -4.00139999 4.481299880C20 7.73308802 2.32317376 16.6951008 -3.12360001 3.339200020N21 8.6466341 1.91643715 17.5907993 -2.17580009 3.394099950N22 7.83761644 3.31769562 16.2413998 -3.17589998 2.063499930N23 9.31576443 2.6595819 17.7180996 -1.63269997 2.23550010C24 8.81576443 3.52560735 16.9120007 -2.21160007 1.387899990C25 7.09447193 3.98682618 15.2312002 -4.08979988 1.524199960 5.67194796 -0.8668262360 2.86602545 -2.4868261802 -0.9868262410 6.5379734 -2.986826180 3.7320509 -3.986826180 7.17706251 -2.713761810 7.40399837 -1.866826180 6.55706263 -1.639890550! 5.38103771 -3.676826240" 6.0010376 -4.296826360# 6.62103748 -3.676826240$ 5.6025095 -0.1517738250% 6.39956617 -0.1517737360& 4.9229598 2.405783180' 4.52443123 1.715511920( 7.07911491 0.2405643610) 7.47764349 0.9308356640* 6.39956617 2.798121210+ 5.6025095 2.798121450, 7.40399837 1.51317370- 9.06794071 4.092005730. 7.50933313 4.447576050/ 6.63372231 4.4016871500 6.67961073 3.52607656051             ! " !# "$ #%$&%'&(')(*)+*,+-,.-/.0/10200Hbc2e9ab4-b2b4-456e-8dcf-a6915fa28c35Hbc2e9ab4-b2b4-456e-8dcf-a6915fa28c35ڷ=qHwC<@?5z]YH\Tp.?z?33@?z?Q? =? =?33@z?@?33@?z?z?(?Q? =? =?@?high?\)low?Q8j>0L;?=A:R Compound79g9nM@B !&@V# i@?h`J?k ?yvVHy`?+bēbēP@?b$AuhMKo6d?%@ǔw@5&? ~旇$?aG@掝? lhaG@-`--@ `?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?z?zz?z?z?z?zno?=pyes? =8C  Hgg`(33@( -?ff`+?8GzBϫ/L ? ? ? 2C9 pKi?^*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?P-gp category?EPPB90 category?ThERG pIC50?GlogP?]`logS?SڌFФXlz?<`?iq@?h.`?΅`??ł@?@??j`]Ҡ?ª @? ?[L??T?h`?h`@ ɠ?@x%U@ȀV]yy n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??TE@?q`? ߜ?!D ?@?#?~?R?l@?ՄW ?ɼ`?S"S ?윳@?ɼ`?T?ud?ud?O?ح-M˔d6j?6xe?_@~?6?t?}? ?{?{?{?{?8h?{@ll@ٝ ?=pIpO솗X\COC(=O)[C@@H]1CN1C(=O)C2=C(O)C=C(O)C(=C2)C(C)C zOSA$ad6a158d-8e9d-44e6-ba0d-77f622ff245a37C1 4.2689867 1.47198725 16.1984997 -4.44710016 8.579400060N2 5.13501215 1.97198725 16.5734005 -4.1887002 7.310800080C3 4.2689867 0.471987307 14.9679003 -3.84540009 9.120800020O4 3.40296125 1.9719872516.8736 -5.1809001 9.275400160C5 3.40296125 -0.0280127022 14.0614004 -4.61940002 9.823200230C6 5.13501215 -0.0280127022 14.7125998 -2.48740005 8.915499690C7 3.40296125 -1.02801275 12.9026003 -4.03770018 10.33670040O8 2.53693581 0.47198730714.323 -5.9502000810.02320C9 5.13501215 -1.02801275 13.5471001 -1.88800001 9.390999790 C10 4.2689867 -1.52801275 12.6534996 -2.68939996 10.13640020 C11 6.0010376 -1.5280127513.3132 -0.383399993 9.246299740 O12 4.2689867 -2.52801275 11.4904003-2.172410.63620 C13 6.86706257 -1.02801275 14.3605003 0.376399994 10.06270030 C14 6.0010376 -2.52801275 13.43019960.0115 7.772799970C15 6.13501215 1.97198725 16.4097004 -3.38100004 6.099599840C16 5.63501215 2.838012717.4361 -4.51319981 6.17220020C17 7.0010376 1.47198725 15.1711998 -3.60610008 5.271100040O18 7.0010376 0.471987307 15.0544004 -3.06139994 4.198999880O19 7.86706257 1.97198725 14.1977997 -4.41160011 5.724400040C20 8.73308849 1.47198725 13.0543003 -4.61810017 4.853700160 5.67194796 0.2819873090 2.86602545 -1.3380128102 0.1619873050 6.5379734 -1.83801270 3.7320509 -2.83801270 7.17706251 -1.564948440 7.40399837 -0.7180126310 6.55706263 -0.4910770650 5.38103771 -2.528012750 6.0010376 -3.148012640 6.62103748 -2.528012750 5.97454453 1.373113270 6.1099596 3.236541030! 5.1600647 3.236541030" 8.42308903 0.9350514410# 9.2700243 1.161987420$ 9.04308796 2.00892305038                  !"#$  OSA$ad6a158d-8e9d-44e6-ba0d-77f622ff245a37C1 4.2689867 1.47198725 16.1984997 -4.44710016 8.579400060N2 5.13501215 1.97198725 16.5734005 -4.1887002 7.310800080C3 4.2689867 0.471987307 14.9679003 -3.84540009 9.120800020O4 3.40296125 1.9719872516.8736 -5.1809001 9.275400160C5 3.40296125 -0.0280127022 14.0614004 -4.61940002 9.823200230C6 5.13501215 -0.0280127022 14.7125998 -2.48740005 8.915499690C7 3.40296125 -1.02801275 12.9026003 -4.03770018 10.33670040O8 2.53693581 0.47198730714.323 -5.9502000810.02320C9 5.13501215 -1.02801275 13.5471001 -1.88800001 9.390999790 C10 4.2689867 -1.52801275 12.6534996 -2.68939996 10.13640020 C11 6.0010376 -1.5280127513.3132 -0.383399993 9.246299740 O12 4.2689867 -2.52801275 11.4904003-2.172410.63620 C13 6.86706257 -1.02801275 14.3605003 0.376399994 10.06270030 C14 6.0010376 -2.52801275 13.43019960.0115 7.772799970C15 6.13501215 1.97198725 16.4097004 -3.38100004 6.099599840C16 5.63501215 2.838012717.4361 -4.51319981 6.17220020C17 7.0010376 1.47198725 15.1711998 -3.60610008 5.271100040O18 7.0010376 0.471987307 15.0544004 -3.06139994 4.198999880O19 7.86706257 1.97198725 14.1977997 -4.41160011 5.724400040C20 8.73308849 1.47198725 13.0543003 -4.61810017 4.853700160 5.67194796 0.2819873090 2.86602545 -1.3380128102 0.1619873050 6.5379734 -1.83801270 3.7320509 -2.83801270 7.17706251 -1.564948440 7.40399837 -0.7180126310 6.55706263 -0.4910770650 5.38103771 -2.528012750 6.0010376 -3.148012640 6.62103748 -2.528012750 5.97454453 1.373113270 6.1099596 3.236541030! 5.1600647 3.236541030" 8.42308903 0.9350514410# 9.2700243 1.161987420$ 9.04308796 2.00892305038                   !!""##$$%00H31339a1c-5cc8-4592-9324-a7a8f1dc493dH31339a1c-5cc8-4592-9324-a7a8f1dc493dڷ=qHwC<@??5z]YH\Tp.?z?z?zz?R?z?zz??zz?z?Rz??z?R?녀?녀high?`low?p8JJBA7?=A:R Compound80g9nM@B V$ ?u V$ vن`?I*@?;`g* ?f^R%dEIN N@h?b$AuhMKo6d{@'@{@`c ?2 `?+%˅`T?@U` ?D@ ?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?zz?z?z?z?R?z?z?z?z?z?zzzz?Rno?yes?p8C  Hgg?z?zRRzz(޸Qۅ?zz?z޸Q?z-?\ +?`8GzBϫ/L ?П=?ժ?݀ 2C9 pKi?*2D6 affinity category?*KBBB category?f@0BBB log([brain]:[blood])? HIA category?k`"Hyde pKi estimate?P-gp category?PPB90 category?@hERG pIC50?`logP?FlogS?SڌFФXlz??J??E6 ???R`??+@?U ? ?VL??ƿ??@?N@x%U@ȀV]yy n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??Ѳo`? ?Ѳo`?q?)?@?Լ?)?Ͽ k ?z ?w?|?tW?ƫ ?)b@?P?ح-M˔d6j?`?qT?U@?U@?U@?U@?U@ ?w$Nx?sNx1?@@)?=pIpO솗XJCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)C2COC2 OSA$eab99911-aad9-4218-934b-af8c59de7b2d38C1 4.2689867 0.697893202 15.7082996 -4.29809999 8.527700420N2 5.13501215 1.19789326 15.7208004 -4.44640017 7.188300130C3 4.2689867 -0.302106768 14.5572004 -3.65790009 9.187199590O4 3.40296125 1.19789326 16.6450996 -4.69740009 9.192399980C5 3.40296125 -0.802106798 13.6499004 -4.41820002 9.90349960C6 5.13501215 -0.802106798 14.3781004 -2.27659988 9.080699920C7 3.40296125 -1.80210674 12.5672998 -3.80069995 10.52910040O8 2.53693581 -0.302106768 13.8367996 -5.77250004 10.00590040C9 5.13501215 -1.80210674 13.2875004 -1.63859999 9.670000080 C10 4.2689867 -2.30210686 12.3940001 -2.4296999 10.42650030 C11 6.0010376 -2.30210686 13.1430998 -0.116400003 9.630999570 O12 4.2689867 -3.3021068611.302 -1.87549996 11.03489970 C13 6.0010376 -3.30210686 14.2410002 0.522099972 10.48400020 C14 6.86706257 -1.8021067413.2711 0.371100008 8.18649960C15 5.13501215 2.19789314 16.9934006-4.6099 6.481100080C16 6.0010376 0.697893202 14.4617004 -4.44399977 6.439300060C17 5.84211874 2.90499997 17.2952995 -3.48300004 5.475200180C18 4.42790508 2.90499997 16.9071007 -5.5321002 5.250299930O19 5.13501215 3.6121068 16.6399994 -4.32609987 4.506700040 5.67194796 -0.4921067950 2.86602545 -2.112106802 -0.61210680 6.5379734 -2.61210680 3.7320509 -3.61210680 5.38103771 -3.302106860 6.0010376 -3.922106740 6.62103748 -3.302106860 7.17706251 -2.339042430 7.40399837 -1.492106560 6.55706263 -1.265171050 5.70781755 1.960629460 5.69103765 0.1609574560 6.5379734 0.38789320! 6.31103754 1.234828950" 6.28052473 2.466593740# 6.28052473 3.34340620$ 3.98949885 3.34340620% 3.98949885 2.46659374039                  !"#$%  OSA$eab99911-aad9-4218-934b-af8c59de7b2d38C1 4.2689867 0.697893202 15.7082996 -4.29809999 8.527700420N2 5.13501215 1.19789326 15.7208004 -4.44640017 7.188300130C3 4.2689867 -0.302106768 14.5572004 -3.65790009 9.187199590O4 3.40296125 1.19789326 16.6450996 -4.69740009 9.192399980C5 3.40296125 -0.802106798 13.6499004 -4.41820002 9.90349960C6 5.13501215 -0.802106798 14.3781004 -2.27659988 9.080699920C7 3.40296125 -1.80210674 12.5672998 -3.80069995 10.52910040O8 2.53693581 -0.302106768 13.8367996 -5.77250004 10.00590040C9 5.13501215 -1.80210674 13.2875004 -1.63859999 9.670000080 C10 4.2689867 -2.30210686 12.3940001 -2.4296999 10.42650030 C11 6.0010376 -2.30210686 13.1430998 -0.116400003 9.630999570 O12 4.2689867 -3.3021068611.302 -1.87549996 11.03489970 C13 6.0010376 -3.30210686 14.2410002 0.522099972 10.48400020 C14 6.86706257 -1.8021067413.2711 0.371100008 8.18649960C15 5.13501215 2.19789314 16.9934006-4.6099 6.481100080C16 6.0010376 0.697893202 14.4617004 -4.44399977 6.439300060C17 5.84211874 2.90499997 17.2952995 -3.48300004 5.475200180C18 4.42790508 2.90499997 16.9071007 -5.5321002 5.250299930O19 5.13501215 3.6121068 16.6399994 -4.32609987 4.506700040 5.67194796 -0.4921067950 2.86602545 -2.112106802 -0.61210680 6.5379734 -2.61210680 3.7320509 -3.61210680 5.38103771 -3.302106860 6.0010376 -3.922106740 6.62103748 -3.302106860 7.17706251 -2.339042430 7.40399837 -1.492106560 6.55706263 -1.265171050 5.70781755 1.960629460 5.69103765 0.1609574560 6.5379734 0.38789320! 6.31103754 1.234828950" 6.28052473 2.466593740# 6.28052473 3.34340620$ 3.98949885 3.34340620% 3.98949885 2.46659374039                   !!""##$$%%&00H3eb88b49-1df2-4e95-ad7f-5035a7ebfb41H3eb88b49-1df2-4e95-ad7f-5035a7ebfb41ڷ=qHwC<@["?5z]YH\Tp.?R?R?R?z??z?zR?z?zz?z?Rz?zhigh?ff`low?8(?z?z?zzz?zzz?z?z?no?Qyes?θQ8C  Hgg?z@z@?z@z@?z@z@?z@Q?z@?z@Qz@z@ z@z@ =`z@z@ =`-? =+?Q8GzBϫ/L ?M?`?+ 2C9 pKi?u *2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?fP-gp category?-PPB90 category?@hERG pIC50?(logP?logS?`SڌFФXlz?ȍ?@?ȍ?o`?j?˾`?@&@?‚o`?? u?ˢ"q?>@?`?@0 ?՘ ?@0 @6R`?rx%U@ȀV]yy n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??9`?@?9`?x@?B?ߓc ?Z| Ϡ?B?eZ0@?D?y͠??!ɠM`??!ɠM`?a?ح-M˔d6j?!?!?|n??@?^`???.??? ?@?u@? ?@?u@@ ?=pIpO솗XLCC(C)C1=CC(=C(O)C=C1O)C(=O)N(CC#N)CC#N "OSA$d50a8385-be35-4fae-ab08-eda0b3e0d18735C1 4.2689867 0.904999971 15.8177996 -4.29110003 8.557499890N2 5.13501215 1.40499997 15.8980999 -4.37290001 7.214600090C3 4.2689867 -0.0949999988 14.6395998 -3.6716001 9.188300130O4 3.40296125 1.40499997 16.7154999 -4.73309994 9.248399730C5 3.40296125 -0.595000029 13.7096004-4.4526 9.85120010C6 5.13501215 -0.595000029 14.4577999-2.2888 9.108499530C7 3.40296125 -1.59500003 12.6013002 -3.85479999 10.45040040O8 2.53693581 -0.0949999988 13.8990002 -5.80819988 9.928000450C9 5.13501215 -1.59500003 13.3428001 -1.66980004 9.671400070 C10 4.2689867 -2.09500003 12.4252996 -2.48239994 10.37440010 C11 6.0010376 -2.09500003 13.1925001 -0.147599995 9.66370010 O12 4.2689867 -3.09500003 11.3085003 -1.94739997 10.95429990 C13 6.0010376 -3.09500003 14.2790003 0.476700008 10.54160020 C14 6.86706257 -1.5950000313.3336 0.371600002 8.231399540C15 6.0010376 0.904999971 14.9995003 -3.57470012 6.377099990C16 5.13501215 2.40499997 16.8840008 -5.26009989 6.592400070C17 6.86706257 1.40499997 15.6890001 -2.34660006 5.949299810C18 6.0010376 2.90499997 16.3386002 -5.79390001 5.333700180N19 7.73308802 1.90499997 16.2213001 -1.39890003 5.619100090N20 6.86706257 3.40499997 15.9174995 -6.20580006 4.362400050 5.67194796 -0.2850000260 2.86602545 -1.9050000902 -0.4050000010 6.5379734 -2.404999970 3.7320509 -3.404999970 5.38103771 -3.095000030 6.0010376 -3.714999910 6.62103748 -3.095000030 7.17706251 -2.13193560 7.40399837 -1.284999970 6.55706263 -1.058064340 5.6025095 0.430052370 6.39956617 0.4300524890! 4.9229598 2.987609390" 4.52443123 2.29733801035                  !"  oOSA$d50a8385-be35-4fae-ab08-eda0b3e0d18735C1 4.2689867 0.904999971 15.8177996 -4.29110003 8.557499890N2 5.13501215 1.40499997 15.8980999 -4.37290001 7.214600090C3 4.2689867 -0.0949999988 14.6395998 -3.6716001 9.188300130O4 3.40296125 1.40499997 16.7154999 -4.73309994 9.248399730C5 3.40296125 -0.595000029 13.7096004-4.4526 9.85120010C6 5.13501215 -0.595000029 14.4577999-2.2888 9.108499530C7 3.40296125 -1.59500003 12.6013002 -3.85479999 10.45040040O8 2.53693581 -0.0949999988 13.8990002 -5.80819988 9.928000450C9 5.13501215 -1.59500003 13.3428001 -1.66980004 9.671400070 C10 4.2689867 -2.09500003 12.4252996 -2.48239994 10.37440010 C11 6.0010376 -2.09500003 13.1925001 -0.147599995 9.66370010 O12 4.2689867 -3.09500003 11.3085003 -1.94739997 10.95429990 C13 6.0010376 -3.09500003 14.2790003 0.476700008 10.54160020 C14 6.86706257 -1.5950000313.3336 0.371600002 8.231399540C15 6.0010376 0.904999971 14.9995003 -3.57470012 6.377099990C16 5.13501215 2.40499997 16.8840008 -5.26009989 6.592400070C17 6.86706257 1.40499997 15.6890001 -2.34660006 5.949299810C18 6.0010376 2.90499997 16.3386002 -5.79390001 5.333700180N19 7.73308802 1.90499997 16.2213001 -1.39890003 5.619100090N20 6.86706257 3.40499997 15.9174995 -6.20580006 4.362400050 5.67194796 -0.2850000260 2.86602545 -1.9050000902 -0.4050000010 6.5379734 -2.404999970 3.7320509 -3.404999970 5.38103771 -3.095000030 6.0010376 -3.714999910 6.62103748 -3.095000030 7.17706251 -2.13193560 7.40399837 -1.284999970 6.55706263 -1.058064340 5.6025095 0.430052370 6.39956617 0.4300524890! 4.9229598 2.987609390" 4.52443123 2.29733801035                   !!""00H46706f17-3e68-41b4-ba3f-e3f9a4693709H46706f17-3e68-41b4-ba3f-e3f9a4693709ڷ=qHwC<@D?5z]YH\Tp.?R??R?zzRzzR?z?z?z@?R?z@?Rhigh?z@low?`8bD0e3?=A:R Compound82g9nM@B ?=0?s9@?=0`?I?ܩ?5 ?T?"@)^o>??bN?bNe.?b$AuhMKo6d@@ѣ`\?2@467?( k@6@?B1k@Ԁ>>@`?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z???z?R?z?zno?=pyes?ۅ8C  HggR =RR\)R׮R  RR-?p+?z@8GzBϫ/L ?ߠ?L=?Х 2C9 pKi?@*2D6 affinity category?*KBBB category? 0BBB log([brain]:[blood])?3@HIA category?k`"Hyde pKi estimate?L P-gp category?;`PPB90 category?vȠhERG pIC50?:} logP?VlogS?SڌFФXlz?G`??G`?ܥ? ?Oׯ??͆} ?̈́P ?C?‘?! ?҃@??Ц??@|?Xx%U@ȀV]yy n| n| n| H@n| T@H@low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??"`?X?"`?{`??Op; ?ʠG?e?j`k`?(6?z8@⁶?碄?(6??Z?Z?-?ح-M˔d6j?c`?@?c`??-H?1D`?A`?p`?p?pP??p??c`?c`@`?=pIpO솗XPCC(C)N(CCN)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C OSA$2e4c3cec-f203-4c7f-938d-e36353cc89fc44C1 4.2689867 1.15499997 15.7369003 -4.17659998 8.569399830N2 5.13501215 1.65499997 15.9214001 -4.03469992 7.241899970C3 4.2689867 0.155000001 14.5628004 -3.56879997 9.218799590O4 3.40296125 1.65499997 16.5370007 -4.81050014 9.230199810C5 3.40296125 -0.344999999 13.6387997 -4.36149979 9.876199720C6 5.13501215 -0.344999999 14.3788004 -2.18519998 9.162300110C7 3.40296125 -1.34500003 12.5341997 -3.7746999310.4930O8 2.53693581 0.155000001 13.8304996 -5.7178998 9.929900170C9 5.13501215 -1.34500003 13.2672005 -1.57659996 9.743399620 C10 4.2689867 -1.84500003 12.3561001 -2.40140009 10.44009970 C11 6.0010376 -1.84500003 13.1150999 -0.0546999983 9.760999680 O12 4.2689867 -2.8450000311.243 -1.87730002 11.03689960 C13 6.0010376 -2.84500003 14.2143002 0.557600021 10.63150020 C14 6.86706257 -1.34500003 13.2333002 0.486299992 8.334699630C15 6.0010376 1.15499997 17.1606998 -4.50759983 6.619999890C16 5.13501215 2.65499997 14.8829002 -3.40759993 6.420899870C17 6.86706257 1.65499997 16.8446007 -5.66130018 5.665999890C18 4.2689867 3.15499997 15.5382004 -2.59750009 5.300399780C19 6.0010376 3.15499997 13.9905996 -4.49109983 5.811900140N20 7.73308802 1.15499997 17.6807995 -5.54570007 4.463699820 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.6025095 0.68005240 6.39956617 0.6800524590! 5.13501215 3.274999860" 7.26559067 2.129947660# 6.46853399 2.129947420$ 4.57898664 3.691935780% 3.7320509 3.464999910& 3.95898676 2.618064170' 6.31103754 2.618064170( 6.5379734 3.464999910) 5.69103765 3.691935780* 7.73308802 0.5350000260+ 8.2700243 1.46500003044                  !"#$%&'()*+  COSA$2e4c3cec-f203-4c7f-938d-e36353cc89fc44C1 4.2689867 1.15499997 15.7369003 -4.17659998 8.569399830N2 5.13501215 1.65499997 15.9214001 -4.03469992 7.241899970C3 4.2689867 0.155000001 14.5628004 -3.56879997 9.218799590O4 3.40296125 1.65499997 16.5370007 -4.81050014 9.230199810C5 3.40296125 -0.344999999 13.6387997 -4.36149979 9.876199720C6 5.13501215 -0.344999999 14.3788004 -2.18519998 9.162300110C7 3.40296125 -1.34500003 12.5341997 -3.7746999310.4930O8 2.53693581 0.155000001 13.8304996 -5.7178998 9.929900170C9 5.13501215 -1.34500003 13.2672005 -1.57659996 9.743399620 C10 4.2689867 -1.84500003 12.3561001 -2.40140009 10.44009970 C11 6.0010376 -1.84500003 13.1150999 -0.0546999983 9.760999680 O12 4.2689867 -2.8450000311.243 -1.87730002 11.03689960 C13 6.0010376 -2.84500003 14.2143002 0.557600021 10.63150020 C14 6.86706257 -1.34500003 13.2333002 0.486299992 8.334699630C15 6.0010376 1.15499997 17.1606998 -4.50759983 6.619999890C16 5.13501215 2.65499997 14.8829002 -3.40759993 6.420899870C17 6.86706257 1.65499997 16.8446007 -5.66130018 5.665999890C18 4.2689867 3.15499997 15.5382004 -2.59750009 5.300399780C19 6.0010376 3.15499997 13.9905996 -4.49109983 5.811900140N20 7.73308802 1.15499997 17.6807995 -5.54570007 4.463699820 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.6025095 0.68005240 6.39956617 0.6800524590! 5.13501215 3.274999860" 7.26559067 2.129947660# 6.46853399 2.129947420$ 4.57898664 3.691935780% 3.7320509 3.464999910& 3.95898676 2.618064170' 6.31103754 2.618064170( 6.5379734 3.464999910) 5.69103765 3.691935780* 7.73308802 0.5350000260+ 8.2700243 1.46500003044                   !!""##$$%%&&''(())**++00H31ffd5ce-7b2d-4625-901e-6ce9898ca2a9H31ffd5ce-7b2d-4625-901e-6ce9898ca2a9ڷ=qHwC<@)?5z]YH\Tp.?R?R?R?z?Q?Qz?R?z?R?z?z?z?z?z?R?z?R??high?θQlow?Q8 12Kڟx?=A:R Compound83g9nM@B ?P ?3D`?P ?d(>@a@~``a]>W ?+z= s = ?Č1P"WѾ``@1 $AuhMKo6duu״@SiȖD`?6 Si3?+ŽqN`x`L`?`-@ ?z@@d<?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z``````z?zzzzzno?yes?޸Q8C  Hgg?z?zz?zzR ?zR  `?z?zG ???z?z-?33@+?ٙ8GzBϫ/L ?}`?ӋK?ʠ 2C9 pKi?*2D6 affinity category?*KBBB category?`0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?;t@P-gp category?dZPPB90 category?hERG pIC50? logP?`logS?`SڌFФXlz? ? J`? ?M`?L@?^?@`?ą ?@ ?b ? ?x]?E@?x]?,?II?ـ??4p@;`?,8x%U@ȀV]yy ggn| glow? "high?Bɠ medium? very high?Bɠ8¸2@fehK????? ?U? @?`iS ?U?U /g`?،?;?@?=`?@? ?`?Ȝ@?\`?s??ح-M˔d6jy^y^y^y^y^@÷y^@Ʀ?cNy^?y^y^??#0y^@{ ?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC(C2)N3CC(F)C3 OSA$98b58131-be76-429d-a4ec-13189f0a0a1643C1 4.2689867 0.697893202 15.8359003 -4.35809994 8.532500270N2 5.13501215 1.19789326 15.8557997 -4.58129978 7.203499790C3 4.2689867 -0.302106768 14.6604004 -3.7262001 9.155699730O4 3.40296125 1.19789326 16.7865009 -4.68279982 9.217900280C5 3.40296125 -0.802106798 13.7496004 -4.48929977 9.864500050C6 5.13501215 -0.802106798 14.4615002 -2.34990001 9.022000310C7 3.40296125 -1.80210674 12.6436996 -3.87949991 10.45569990O8 2.53693581 -0.302106768 13.9559002 -5.83839989 9.993700030C9 5.13501215 -1.80210674 13.3479996 -1.72029996 9.57639980 C10 4.2689867 -2.30210686 12.4505997 -2.51340008 10.32629970 C11 6.0010376 -2.30210686 13.1800003-0.2016 9.508700370 O12 4.2689867 -3.30210686 11.3366003 -1.96720004 10.90110020 C13 6.86706257 -1.80210674 14.2594004 0.469399989 10.36050030 C14 6.0010376 -3.30210686 13.3144999 0.262100011 8.056799890C15 6.10093784 0.939074159 16.8127995 -5.14300013 6.238299850C16 5.39383078 2.16381907 14.9274998 -4.37659979 6.081399920C17 6.35975695 1.90499997 15.6148005 -5.54500008 5.366700170N18 7.22578239 2.40499997 15.8205004 -5.33720016 3.927200080C19 8.19170761 2.1461808714.6187 -5.71670008 3.161299940C20 7.4846015 3.3709259 16.5049992 -6.49319983 3.318799970C21 8.45052719 3.1121068 15.5504999 -6.35890007 2.124000070 F22 9.31655216 3.6121068 15.0902996 -7.57940006 1.618499990 5.67194796 -0.4921067950 2.86602545 -2.112106802 -0.61210680 6.5379734 -2.61210680 3.7320509 -3.61210680 7.17706251 -2.339042430 7.40399837 -1.492106560 6.55706263 -1.265171050 5.38103771 -3.302106860 6.0010376 -3.922106740 6.62103748 -3.302106860! 5.94047022 0.3402001560" 6.69981194 0.7786062960# 5.5542984 2.762693170$ 4.79495668 2.32428670% 6.27883053 2.519695760& 8.03123951 1.54730690' 8.7905817 1.985712770( 7.645069123.96980) 6.88572741 3.531393770* 8.94240665 2.73467469045                 !"#$%&'()*  lOSA$98b58131-be76-429d-a4ec-13189f0a0a1643C1 4.2689867 0.697893202 15.8359003 -4.35809994 8.532500270N2 5.13501215 1.19789326 15.8557997 -4.58129978 7.203499790C3 4.2689867 -0.302106768 14.6604004 -3.7262001 9.155699730O4 3.40296125 1.19789326 16.7865009 -4.68279982 9.217900280C5 3.40296125 -0.802106798 13.7496004 -4.48929977 9.864500050C6 5.13501215 -0.802106798 14.4615002 -2.34990001 9.022000310C7 3.40296125 -1.80210674 12.6436996 -3.87949991 10.45569990O8 2.53693581 -0.302106768 13.9559002 -5.83839989 9.993700030C9 5.13501215 -1.80210674 13.3479996 -1.72029996 9.57639980 C10 4.2689867 -2.30210686 12.4505997 -2.51340008 10.32629970 C11 6.0010376 -2.30210686 13.1800003-0.2016 9.508700370 O12 4.2689867 -3.30210686 11.3366003 -1.96720004 10.90110020 C13 6.86706257 -1.80210674 14.2594004 0.469399989 10.36050030 C14 6.0010376 -3.30210686 13.3144999 0.262100011 8.056799890C15 6.10093784 0.939074159 16.8127995 -5.14300013 6.238299850C16 5.39383078 2.16381907 14.9274998 -4.37659979 6.081399920C17 6.35975695 1.90499997 15.6148005 -5.54500008 5.366700170N18 7.22578239 2.40499997 15.8205004 -5.33720016 3.927200080C19 8.19170761 2.1461808714.6187 -5.71670008 3.161299940C20 7.4846015 3.3709259 16.5049992 -6.49319983 3.318799970C21 8.45052719 3.1121068 15.5504999 -6.35890007 2.124000070 F22 9.31655216 3.6121068 15.0902996 -7.57940006 1.618499990 5.67194796 -0.4921067950 2.86602545 -2.112106802 -0.61210680 6.5379734 -2.61210680 3.7320509 -3.61210680 7.17706251 -2.339042430 7.40399837 -1.492106560 6.55706263 -1.265171050 5.38103771 -3.302106860 6.0010376 -3.922106740 6.62103748 -3.302106860! 5.94047022 0.3402001560" 6.69981194 0.7786062960# 5.5542984 2.762693170$ 4.79495668 2.32428670% 6.27883053 2.519695760& 8.03123951 1.54730690' 8.7905817 1.985712770( 7.645069123.96980) 6.88572741 3.531393770* 8.94240665 2.73467469045                ! "!#"$#%$&%'&(')(*)+*,00H48272712-01ed-4e2a-ac8c-6568a559885cH48272712-01ed-4e2a-ac8c-6568a559885cڷ=qHwC<@~?5z]YH\Tp.??z??z?R?zzR?zz?Rzzhigh? low?8dp5Bmy7v?=A:R Compound84g9nM@B ?m9?<?m9?`?/c %?8@ ??~É`?w ? ?q=?^N@$AuhMKo6dAAxbx ?V@bx? $' q`HC@?D?_@?Р~a@j@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?zzzzzzzzzzzz?zR?zno? @yes?Q8C  Hggᙙᙙ€S-?(+?Q8GzBϫ/L ?@?x6 ?i 2C9 pKi?L`*2D6 affinity category?*KBBB category?ݠ0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?| P-gp category?ZPPB90 category?xhERG pIC50?])logP?logS?SڌFФXlz? ?@? ?Bf?Nj@?`?Ep/?n4 ?S2K?qi ?®?u@?`R@?r?t ? @@,?x%U@ȀV]yy n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??~?&?~?Z?ʆf?z`?@?ʆf?^`?SѠא@?i?ŀ.@:?~?ʽY?G^?ح-M˔d6jL`?P<???V??ϸVy?g?dz?P?Nj?P?˼d@̀?=pIpO솗XPCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCNC[C@H]2C OSA$cb266f3d-41d0-4fe6-b4f4-eeed5ac34abd42C1 4.2689867 1.1549999715.8694 -3.92079997 8.541799550N2 5.13501215 1.65499997 15.9481001 -3.95670009 7.196800230C3 4.2689867 0.155000001 14.6513004 -3.41179991 9.194899560O4 3.40296125 1.65499997 16.8020992 -4.31349993 9.215900420C5 3.40296125 -0.344999999 13.7904997 -4.2796998 9.842900280C6 5.13501215 -0.344999999 14.3612003 -2.04590011 9.151499750C7 3.40296125 -1.34500003 12.6434002 -3.7859001210.46350O8 2.53693581 0.155000001 14.0860996 -5.61780024 9.883799550C9 5.13501215 -1.34500003 13.2054996 -1.53050005 9.736399650 C10 4.2689867 -1.84500003 12.3599005 -2.43009996 10.42360020 C11 6.0010376 -1.84500003 12.9364004-0.0252 9.768500330 O12 4.2689867 -2.84500003 11.2090998 -1.99919999 11.02340030 C13 6.86706257 -1.34500003 13.9917002 0.662999988 10.63650040 C14 6.0010376 -2.8450000313.0014 0.535000026 8.346300130C15 6.0010376 1.15499997 16.4393005 -5.15579987 6.500999930C16 5.13501215 2.6549999715.5393 -2.79999995 6.385499950C17 6.86706257 1.65499997 17.5386009 -4.7336998 5.520299910C18 6.0010376 0.155000001 17.0111008 -6.14330006 7.520199780C19 6.0010376 3.15499997 16.6721001 -2.46539998 5.409200190N20 6.86706257 2.65499997 17.0266991 -3.6724999 4.643099780 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.46410179 0.8449999690 4.9229598 3.237609390! 4.52443123 2.547338010" 7.07911491 1.072390560# 7.47764349 1.762661930$ 5.38103771 0.1550000010% 6.0010376 -0.4650000040& 6.62103748 0.1550000010' 6.39956617 3.629947420( 5.6025095 3.629947660) 7.40399837 2.96499991043                  !"#$%&'()  OSA$cb266f3d-41d0-4fe6-b4f4-eeed5ac34abd42C1 4.2689867 1.1549999715.8694 -3.92079997 8.541799550N2 5.13501215 1.65499997 15.9481001 -3.95670009 7.196800230C3 4.2689867 0.155000001 14.6513004 -3.41179991 9.194899560O4 3.40296125 1.65499997 16.8020992 -4.31349993 9.215900420C5 3.40296125 -0.344999999 13.7904997 -4.2796998 9.842900280C6 5.13501215 -0.344999999 14.3612003 -2.04590011 9.151499750C7 3.40296125 -1.34500003 12.6434002 -3.7859001210.46350O8 2.53693581 0.155000001 14.0860996 -5.61780024 9.883799550C9 5.13501215 -1.34500003 13.2054996 -1.53050005 9.736399650 C10 4.2689867 -1.84500003 12.3599005 -2.43009996 10.42360020 C11 6.0010376 -1.84500003 12.9364004-0.0252 9.768500330 O12 4.2689867 -2.84500003 11.2090998 -1.99919999 11.02340030 C13 6.86706257 -1.34500003 13.9917002 0.662999988 10.63650040 C14 6.0010376 -2.8450000313.0014 0.535000026 8.346300130C15 6.0010376 1.15499997 16.4393005 -5.15579987 6.500999930C16 5.13501215 2.6549999715.5393 -2.79999995 6.385499950C17 6.86706257 1.65499997 17.5386009 -4.7336998 5.520299910C18 6.0010376 0.155000001 17.0111008 -6.14330006 7.520199780C19 6.0010376 3.15499997 16.6721001 -2.46539998 5.409200190N20 6.86706257 2.65499997 17.0266991 -3.6724999 4.643099780 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.46410179 0.8449999690 4.9229598 3.237609390! 4.52443123 2.547338010" 7.07911491 1.072390560# 7.47764349 1.762661930$ 5.38103771 0.1550000010% 6.0010376 -0.4650000040& 6.62103748 0.1550000010' 6.39956617 3.629947420( 5.6025095 3.629947660) 7.40399837 2.96499991043                   !!""##$$%%&&''(())*00Hb8a2ee28-7449-4014-8f37-110576917170Hb8a2ee28-7449-4014-8f37-110576917170ڷ=qHwC<@cT?5z]YH\Tp.?R??R?R?R?R?zz?z?zz?z?z?zzz?z?zhigh?`low?\ 8,% ІA3\h?=A:R Compound85g9nM@B ?_??π?L^`a/L a/`?>3U x`F@素%`f?`! ?ˠ?W?W ?b$AuhMKo6dѠ+?綀?k :@Գ@:@?k Ƿ?FPYx`?_>@7?~@`>@΀==@0@?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?P?z?z?`?`?`??`?`?z?z?z?P??P?P??P?z?P?P?Pno?޸Qyes?8C  Hgg?z33 ?R?R׮`?R?RzGRz(?zz(zzz?z?z-?p+?`8GzBϫ/L ?o=?_?Ԍ 2C9 pKi?ހ*2D6 affinity category?BBB category?֡0BBB log([brain]:[blood])?a@HIA category?k`"Hyde pKi estimate?P-gp category? @PPB90 category?@hERG pIC50?%logP? logS?CSڌFФXlz???ۓ`? ?+ ?p@?`5`?p@?+ ?R?O.@? @?Ġ ?%?B`?,`??G?G@25?3`x%U@ȀV]yy ?1?1?-t?-t?1?1?1?low?Ehigh? medium?H very high?H 8¸2@fehK??r ?m ?r@?k?W@?_?W@?k?j`@?"J?T!?˝?vQ?y?˝?p?йq?йq@Q?ح-M˔d6j@??P?Lh?E?ǝ?}d?ǝ?E??(?p0?˦?p0?ȇH?'?@@@?=pIpO솗XTCCCN1CCN(CC1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C OSA$5eeb0af3-f0ab-4722-9176-2ab0705b741648C1 4.2689867 0.405000001 15.7025995 -4.2585001 8.540499690N2 5.13501215 0.904999971 15.7686005 -4.30200005 7.195099830C3 4.2689867 -0.595000029 14.5480003 -3.62610006 9.201199530O4 3.40296125 0.904999971 16.5939007 -4.74590015 9.208999630C5 3.40296125 -1.09500003 13.6342001 -4.39529991 9.899600030C6 5.13501215 -1.09500003 14.3719997 -2.24309993 9.113900180C7 3.40296125 -2.09500003 12.5481997 -3.78509998 10.52659990O8 2.53693581 -0.59500002913.8181 -5.7512002 9.983300210C9 5.13501215 -2.09500003 13.2783003 -1.61189997 9.704700470 C10 4.2689867 -2.59500003 12.3780003 -2.41240001 10.44299980 C11 6.0010376 -2.59500003 13.1366997 -0.0890000015 9.687299730 O12 4.2689867 -3.59500003 11.2826004 -1.86530006 11.05179980 C13 6.86706257 -2.09500003 14.2391996 0.535600007 10.54459950 C14 6.0010376 -3.59500003 13.2601004 0.418099999 8.24899960C15 6.0010376 0.405000001 14.6079998 -3.93370008 6.369900230C16 5.13501215 1.90499997 17.0049992 -4.71320009 6.512800220C17 6.86706257 0.904999971 14.3521996 -5.05789995 5.360599990C18 6.0010376 2.40499997 16.6599998 -5.80830002 5.498000140N19 6.86706257 1.90499997 15.5860004-5.329 4.610899930C20 7.73308802 2.40499997 15.3400002 -6.27850008 3.517400030C21 7.73308802 3.40499997 16.6525002 -6.5637002 2.784600020C22 8.59911346 3.9049999716.4312 -6.44140005 1.275799990 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970 6.55706263 -1.558064340 5.38103771 -3.595000030 6.0010376 -4.215000150 6.62103748 -3.595000030! 5.6025095 -0.06994759290" 6.39956617 -0.06994749610# 4.9229598 2.487609390$ 4.52443123 1.797338130% 7.07911491 0.3223905860& 7.47764349 1.012661930' 6.39956617 2.879947420( 5.6025095 2.879947660) 7.94514036 1.822390560* 8.34366894 2.512661930+ 7.52103567 3.987609390, 7.1225071 3.297338010- 8.90911388 3.368064170. 9.13604927 4.215000150/ 8.28911304 4.44193554049                 !"#$%&'()*+,-./  qOSA$5eeb0af3-f0ab-4722-9176-2ab0705b741648C1 4.2689867 0.405000001 15.7025995 -4.2585001 8.540499690N2 5.13501215 0.904999971 15.7686005 -4.30200005 7.195099830C3 4.2689867 -0.595000029 14.5480003 -3.62610006 9.201199530O4 3.40296125 0.904999971 16.5939007 -4.74590015 9.208999630C5 3.40296125 -1.09500003 13.6342001 -4.39529991 9.899600030C6 5.13501215 -1.09500003 14.3719997 -2.24309993 9.113900180C7 3.40296125 -2.09500003 12.5481997 -3.78509998 10.52659990O8 2.53693581 -0.59500002913.8181 -5.7512002 9.983300210C9 5.13501215 -2.09500003 13.2783003 -1.61189997 9.704700470 C10 4.2689867 -2.59500003 12.3780003 -2.41240001 10.44299980 C11 6.0010376 -2.59500003 13.1366997 -0.0890000015 9.687299730 O12 4.2689867 -3.59500003 11.2826004 -1.86530006 11.05179980 C13 6.86706257 -2.09500003 14.2391996 0.535600007 10.54459950 C14 6.0010376 -3.59500003 13.2601004 0.418099999 8.24899960C15 6.0010376 0.405000001 14.6079998 -3.93370008 6.369900230C16 5.13501215 1.90499997 17.0049992 -4.71320009 6.512800220C17 6.86706257 0.904999971 14.3521996 -5.05789995 5.360599990C18 6.0010376 2.40499997 16.6599998 -5.80830002 5.498000140N19 6.86706257 1.90499997 15.5860004-5.329 4.610899930C20 7.73308802 2.40499997 15.3400002 -6.27850008 3.517400030C21 7.73308802 3.40499997 16.6525002 -6.5637002 2.784600020C22 8.59911346 3.9049999716.4312 -6.44140005 1.275799990 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970 6.55706263 -1.558064340 5.38103771 -3.595000030 6.0010376 -4.215000150 6.62103748 -3.595000030! 5.6025095 -0.06994759290" 6.39956617 -0.06994749610# 4.9229598 2.487609390$ 4.52443123 1.797338130% 7.07911491 0.3223905860& 7.47764349 1.012661930' 6.39956617 2.879947420( 5.6025095 2.879947660) 7.94514036 1.822390560* 8.34366894 2.512661930+ 7.52103567 3.987609390, 7.1225071 3.297338010- 8.90911388 3.368064170. 9.13604927 4.215000150/ 8.28911304 4.44193554049                 !!""##$$%%&&''(())**++,,--..//000H4b3a51f5-7527-4992-970a-0cfd13543210H4b3a51f5-7527-4992-970a-0cfd13543210ڷ=qHwC<@?5z]YH\Tp.?z?R?Rz?R?z?z?R?zz?zR?z?R?z?zhigh?z@low?`8=8|8pF~L?=A:R Compound86g9nM@B n\?n\)K2?!ZN?D`X!?‰@b`L8?wefTn,,!@7?b$AuhMKo6dvv{: ?1:?"0 `?}B?@Qe@WW@ ?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?zzzzzzno?`yes?z@8C  HggRRRz@-?z+?Q8GzBϫ/L ?-?Ё*?@ 2C9 pKi?H*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?1+`HIA category?k`"Hyde pKi estimate?#P-gp category?`PPB90 category?ThERG pIC50? logP?`logS?SڌFФXlz?F`?$?F`???fZ?m`?>??U^?V?Ң}?<?Ԅ@? %?I?I@=?x%U@ȀV]yy T@T@n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??_-@?`?_-@?"@??f?.`@??! ?/`.?ܠ?V?`???ɘ?Kz?ح-M˔d6j??8???͔(?Ɇ?ˏp?=h?͔(?ˏp?=h??x?h??0?l?# ?J?J?# @?=pIpO솗XNCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)CC2OCCO2 OSA$959f262c-18e1-4fd7-8626-961600f1422042C1 4.2689867 0.553783178 15.8388996 -4.33640003 8.559300420N2 5.13501215 1.05378318 16.0310001 -4.26480007 7.227200030C3 4.2689867 -0.446216792 14.6513996-3.7119 9.166999820O4 3.40296125 1.05378318 16.6436005 -4.92089987 9.258999820C5 3.40296125 -0.946216822 13.7171001 -4.48600006 9.831999780C6 5.13501215 -0.946216822 14.4650002 -2.33130002 9.062899590C7 3.40296125 -1.94621682 12.5998001 -3.88319993 10.40900040O8 2.53693581 -0.446216792 13.9111004 -5.83939981 9.932600020C9 5.13501215 -1.94621682 13.3411999 -1.70780003 9.603300090 C10 4.2689867 -2.44621682 12.4191999 -2.5129001110.3090 C11 6.0010376 -2.44621682 13.1850996 -0.186700001 9.569499970 O12 4.2689867 -3.44621682 11.2938995-1.9734 10.86779980 C13 6.0010376 -3.44621682 14.2771997 0.457300007 10.42590050 C14 6.86706257 -1.94621682 13.3109999 0.307099998 8.12670040C15 5.13501215 2.05378318 14.9802999-3.7198 6.363900180C16 6.0010376 0.553783178 17.2903004 -4.73220015 6.642499920C17 6.0010376 2.55378318 14.3381004 -4.85470009 5.563499930O18 6.10556602 3.54830503 13.3746996 -4.3144002 4.649700160O19 6.91458273 2.14704657 15.3491001 -5.54879999 4.813499930C20 7.08371353 3.75621676 13.7860003 -4.69210005 3.32030010C21 7.58371353 2.89019132 14.7023001 -5.91580009 3.571300030 5.67194796 -0.6362168190 2.86602545 -2.2562167602 -0.7562167640 6.5379734 -2.756216760 3.7320509 -3.756216760 5.38103771 -3.446216820 6.0010376 -4.066216950 6.62103748 -3.446216820 7.17706251 -2.483152390 7.40399837 -1.636216760 6.55706263 -1.409281130 4.9229598 2.636392590! 4.52443123 1.946121340" 5.69103765 0.01684742050# 6.5379734 0.2437831910$ 6.31103754 1.090718980% 5.48106194 2.891459470& 7.65011168 4.008393290' 6.89212275 4.345871930( 7.99857426 2.429441450) 8.08530426 3.25461817043                  !"#$%&'()  OSA$959f262c-18e1-4fd7-8626-961600f1422042C1 4.2689867 0.553783178 15.8388996 -4.33640003 8.559300420N2 5.13501215 1.05378318 16.0310001 -4.26480007 7.227200030C3 4.2689867 -0.446216792 14.6513996-3.7119 9.166999820O4 3.40296125 1.05378318 16.6436005 -4.92089987 9.258999820C5 3.40296125 -0.946216822 13.7171001 -4.48600006 9.831999780C6 5.13501215 -0.946216822 14.4650002 -2.33130002 9.062899590C7 3.40296125 -1.94621682 12.5998001 -3.88319993 10.40900040O8 2.53693581 -0.446216792 13.9111004 -5.83939981 9.932600020C9 5.13501215 -1.94621682 13.3411999 -1.70780003 9.603300090 C10 4.2689867 -2.44621682 12.4191999 -2.5129001110.3090 C11 6.0010376 -2.44621682 13.1850996 -0.186700001 9.569499970 O12 4.2689867 -3.44621682 11.2938995-1.9734 10.86779980 C13 6.0010376 -3.44621682 14.2771997 0.457300007 10.42590050 C14 6.86706257 -1.94621682 13.3109999 0.307099998 8.12670040C15 5.13501215 2.05378318 14.9802999-3.7198 6.363900180C16 6.0010376 0.553783178 17.2903004 -4.73220015 6.642499920C17 6.0010376 2.55378318 14.3381004 -4.85470009 5.563499930O18 6.10556602 3.54830503 13.3746996 -4.3144002 4.649700160O19 6.91458273 2.14704657 15.3491001 -5.54879999 4.813499930C20 7.08371353 3.75621676 13.7860003 -4.69210005 3.32030010C21 7.58371353 2.89019132 14.7023001 -5.91580009 3.571300030 5.67194796 -0.6362168190 2.86602545 -2.2562167602 -0.7562167640 6.5379734 -2.756216760 3.7320509 -3.756216760 5.38103771 -3.446216820 6.0010376 -4.066216950 6.62103748 -3.446216820 7.17706251 -2.483152390 7.40399837 -1.636216760 6.55706263 -1.409281130 4.9229598 2.636392590! 4.52443123 1.946121340" 5.69103765 0.01684742050# 6.5379734 0.2437831910$ 6.31103754 1.090718980% 5.48106194 2.891459470& 7.65011168 4.008393290' 6.89212275 4.345871930( 7.99857426 2.429441450) 8.08530426 3.25461817043                   !!""##$$%%&&''(())*00H6ed3a909-e8da-4ac2-84b6-c8e2de380238H6ed3a909-e8da-4ac2-84b6-c8e2de380238ڷ=qHwC<@1&?5z]YH\Tp.?R?z?R?z?z?z?zz?z?zz?z?zzz?Rzzzzhigh?`low?p8|A/xL#+iw?=A:R Compound87g9nM@B ?Y)K?@?Y)K?cހ@>b?H @@u@R#=@?0i$ `@?ˆ2D@`մ@?b$AuhMKo6dx̝x溯.$ = ?G@.$?}``Ȅ??܀??@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?R?z?R?z?z?z?z?z?z??no?=pyes?ۅ8C  Hggzzzۅ( =(=p@-?ff`+?33@8GzBϫ/L ?ӡ}?`?{ 2C9 pKi?K`*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?j`HIA category?k`"Hyde pKi estimate?L P-gp category?;`PPB90 category? hERG pIC50?錕logP? logS?9`SڌFФXlz?݀??w@?݀?#]`? ?]@?P#?ĸ??3 ??u?* ?`?f?* ?u@?h׀x%U@ȀV]yy n| n| n| HڠHڠn| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??йq@?GI@?йq@???L? ӏ??щX*?* ??#?g)?Y?g?#? ?ح-M˔d6j``?1? ? ?<? ?<0?]H??X??X? @??X??X@P?=pIpO솗XLCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(C)CC2 OSA$b9f3ff49-bfd7-42a7-b465-19607dbcf69d42C1 4.2689867 1.15499997 15.7045002 -4.26200008 8.538000110N2 5.13501215 1.65499997 15.7735004 -4.30049992 7.192599770C3 4.2689867 0.155000001 14.5499001 -3.62940001 9.198499680O4 3.40296125 1.65499997 16.5932007 -4.75369978 9.206700330C5 3.40296125 -0.344999999 13.6367998 -4.3980999 9.89809990C6 5.13501215 -0.344999999 14.3731003 -2.24650002 9.10970020C7 3.40296125 -1.34500003 12.5509005 -3.78780007 10.52499960O8 2.53693581 0.155000001 13.8212004 -5.75390005 9.983300210C9 5.13501215 -1.3450000313.2795 -1.61520004 9.700400350 C10 4.2689867 -1.8450000312.3799 -2.41529989 10.43999960 C11 6.0010376 -1.84500003 13.1372004 -0.0923999995 9.681300160 O12 4.2689867 -2.84500003 11.2845001 -1.86800003 11.04860020 C13 6.86706257 -1.34500003 14.2391005 0.533699989 10.53849980 C14 6.0010376 -2.84500003 13.2610998 0.413300008 8.242500310C15 6.0010376 1.15499997 14.6084003 -3.94910002 6.366600040C16 5.13501215 2.65499997 17.0177002 -4.68930006 6.511300090C17 6.86706257 1.65499997 14.3726997 -5.07450008 5.353600030C18 6.0010376 3.1549999716.6924 -5.78719997 5.493000030N19 6.86706257 2.65499997 15.6121998 -5.32310009 4.605500220C20 7.73308802 3.15499997 15.3836002 -6.2736001 3.509000060 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.07911491 1.072390560$ 7.47764349 1.762661930% 6.39956617 3.629947420& 5.6025095 3.629947660' 8.04308796 2.618064170( 8.27002335 3.464999910) 7.42308807 3.69193578043                  !"#$%&'()  OSA$b9f3ff49-bfd7-42a7-b465-19607dbcf69d42C1 4.2689867 1.15499997 15.7045002 -4.26200008 8.538000110N2 5.13501215 1.65499997 15.7735004 -4.30049992 7.192599770C3 4.2689867 0.155000001 14.5499001 -3.62940001 9.198499680O4 3.40296125 1.65499997 16.5932007 -4.75369978 9.206700330C5 3.40296125 -0.344999999 13.6367998 -4.3980999 9.89809990C6 5.13501215 -0.344999999 14.3731003 -2.24650002 9.10970020C7 3.40296125 -1.34500003 12.5509005 -3.78780007 10.52499960O8 2.53693581 0.155000001 13.8212004 -5.75390005 9.983300210C9 5.13501215 -1.3450000313.2795 -1.61520004 9.700400350 C10 4.2689867 -1.8450000312.3799 -2.41529989 10.43999960 C11 6.0010376 -1.84500003 13.1372004 -0.0923999995 9.681300160 O12 4.2689867 -2.84500003 11.2845001 -1.86800003 11.04860020 C13 6.86706257 -1.34500003 14.2391005 0.533699989 10.53849980 C14 6.0010376 -2.84500003 13.2610998 0.413300008 8.242500310C15 6.0010376 1.15499997 14.6084003 -3.94910002 6.366600040C16 5.13501215 2.65499997 17.0177002 -4.68930006 6.511300090C17 6.86706257 1.65499997 14.3726997 -5.07450008 5.353600030C18 6.0010376 3.1549999716.6924 -5.78719997 5.493000030N19 6.86706257 2.65499997 15.6121998 -5.32310009 4.605500220C20 7.73308802 3.15499997 15.3836002 -6.2736001 3.509000060 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.07911491 1.072390560$ 7.47764349 1.762661930% 6.39956617 3.629947420& 5.6025095 3.629947660' 8.04308796 2.618064170( 8.27002335 3.464999910) 7.42308807 3.69193578043                   !!""##$$%%&&''(())*00H89d646d0-d5f7-4641-b0d7-2f8a4318dea9H89d646d0-d5f7-4641-b0d7-2f8a4318dea9ڷ=qHwC<@)?5z]YH\Tp.?z@?z?z@?z?z@?zzz?zz?zhigh?z@low?G8(D麃 b?=A:R Compound88g9nM@B ?: ?U`?: b [?}@o%?_@ ?#986W9?nj?,?@@9W?b$AuhMKo6dj"`j"٠" `?l" `?j+&uFv:@A?@?ؘ I4}H$ ?@A@q?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(??S??z?z?z?z??z?z?S????z?z??z?T?z?T?z?zno?pyes?G 8C  Hgg?zz?zQQQQQz@z@?z?zzzzQ?z?z-?=p+? =8GzBϫ/L ?c ?{?׾> 2C9 pKi?*2D6 affinity category?*KBBB category?]`0BBB log([brain]:[blood])?,`HIA category?k`"Hyde pKi estimate?P-gp category?`PPB90 category?ff`hERG pIC50?logP?@logS?bSڌFФXlz?W ?ЙD ?W ?ӎ ?j`?΅ ?ē ?ğ``?@?1?G?@?!?v??֭X?d!H?!?@@?@x%U@ȀV]yy n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??y?Wv?y?l ?˂o?Q?`( ?˂o?Џٔ? (@z?`? ? ??u@i? ?`?S?ح-M˔d6j? ?Ѡ?Õ?ѠxH?Ѡ?ѠxHJ?<?ȕ???ù gc??@/?=pIpO솗XTCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CCC#N)CC2 OSA$7abff9a1-5c55-4732-9cc7-1f0652c50b9446C1 4.2689867 0.15500000115.6987 -4.26189995 8.562899590N2 5.13501215 0.65499997115.7872 -4.30700016 7.218800070C3 4.2689867 -0.845000029 14.5332003 -3.62890005 9.203300480O4 3.40296125 0.654999971 16.5788002 -4.74830008 9.246700290C5 3.40296125 -1.34500003 13.6114998 -4.39650011 9.893099780C6 5.13501215 -1.34500003 14.3548002 -2.24690008 9.105500220C7 3.40296125 -2.34500003 12.5150995 -3.78559995 10.50100040O8 2.53693581 -0.845000029 13.7975998 -5.75150013 9.987199780C9 5.13501215 -2.34500003 13.2510004 -1.61530006 9.677200320 C10 4.2689867 -2.84500003 12.3424997 -2.41400003 10.40709970 C11 6.0010376 -2.84500003 13.1058998 -0.0929000005 9.648900030 O12 4.2689867 -3.84500003 11.2370996 -1.86629999 10.99709990 C13 6.86706257 -2.34500003 14.2028999 0.540199995 10.50730040 C14 6.0010376 -3.84500003 13.2349005 0.405099988 8.207900050C15 6.0010376 0.155000001 14.6176004 -4.0177002 6.375100140C16 5.13501215 1.65499997 17.0573006 -4.64090014 6.556499960C17 6.86706257 0.654999971 14.4491997 -5.16039991 5.368000030C18 6.0010376 2.15499997 16.7982998 -5.76039982 5.542799950N19 6.86706257 1.65499997 15.7089005 -5.35500002 4.637800220C20 7.73308802 2.15499997 15.5403996 -6.323100093.5460C21 7.73308802 3.15499997 16.3710995 -5.88110018 2.339600090C22 8.59911346 3.65499997 17.7915001 -6.177400112.58690N23 9.46513939 4.15500021 18.8878002 -6.40600014 2.777600050 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340 5.38103771 -3.845000030 6.0010376 -4.465000150! 6.62103748 -3.845000030" 5.6025095 -0.31994760# 6.39956617 -0.3199475110$ 4.9229598 2.237609390% 4.52443123 1.547338130& 7.07911491 0.07239057120' 7.47764349 0.7626618740( 6.39956617 2.629947420) 5.6025095 2.629947660* 7.94514036 1.572390560+ 8.34366894 2.262661930, 7.52103567 3.737609390- 7.1225071 3.04733801047                 !"#$%&'()*+,-  ,OSA$7abff9a1-5c55-4732-9cc7-1f0652c50b9446C1 4.2689867 0.15500000115.6987 -4.26189995 8.562899590N2 5.13501215 0.65499997115.7872 -4.30700016 7.218800070C3 4.2689867 -0.845000029 14.5332003 -3.62890005 9.203300480O4 3.40296125 0.654999971 16.5788002 -4.74830008 9.246700290C5 3.40296125 -1.34500003 13.6114998 -4.39650011 9.893099780C6 5.13501215 -1.34500003 14.3548002 -2.24690008 9.105500220C7 3.40296125 -2.34500003 12.5150995 -3.78559995 10.50100040O8 2.53693581 -0.845000029 13.7975998 -5.75150013 9.987199780C9 5.13501215 -2.34500003 13.2510004 -1.61530006 9.677200320 C10 4.2689867 -2.84500003 12.3424997 -2.41400003 10.40709970 C11 6.0010376 -2.84500003 13.1058998 -0.0929000005 9.648900030 O12 4.2689867 -3.84500003 11.2370996 -1.86629999 10.99709990 C13 6.86706257 -2.34500003 14.2028999 0.540199995 10.50730040 C14 6.0010376 -3.84500003 13.2349005 0.405099988 8.207900050C15 6.0010376 0.155000001 14.6176004 -4.0177002 6.375100140C16 5.13501215 1.65499997 17.0573006 -4.64090014 6.556499960C17 6.86706257 0.654999971 14.4491997 -5.16039991 5.368000030C18 6.0010376 2.15499997 16.7982998 -5.76039982 5.542799950N19 6.86706257 1.65499997 15.7089005 -5.35500002 4.637800220C20 7.73308802 2.15499997 15.5403996 -6.323100093.5460C21 7.73308802 3.15499997 16.3710995 -5.88110018 2.339600090C22 8.59911346 3.65499997 17.7915001 -6.177400112.58690N23 9.46513939 4.15500021 18.8878002 -6.40600014 2.777600050 5.67194796 -1.034999970 2.86602545 -2.6549999702 -1.154999970 6.5379734 -3.154999970 3.7320509 -4.155000210 7.17706251 -2.88193560 7.40399837 -2.034999850 6.55706263 -1.808064340 5.38103771 -3.845000030 6.0010376 -4.465000150! 6.62103748 -3.845000030" 5.6025095 -0.31994760# 6.39956617 -0.3199475110$ 4.9229598 2.237609390% 4.52443123 1.547338130& 7.07911491 0.07239057120' 7.47764349 0.7626618740( 6.39956617 2.629947420) 5.6025095 2.629947660* 7.94514036 1.572390560+ 8.34366894 2.262661930, 7.52103567 3.737609390- 7.1225071 3.04733801047                ! !""##$$%%&&''(())**++,,--.00H647d6e7e-bed6-4b33-aff8-1134047c584cH647d6e7e-bed6-4b33-aff8-1134047c584cڷ=qHwC<@€?5z]YH\Tp.??R??z??z?zzR?zz?z?zz???zz?z?zhigh?low?8jCB-^?=A:R Compound89g9nM@B  ?C?\XI` e  e XI`bv? @_| uf3?a.[ ?֘?VF?VFa?b$AuhMKo6d?*?@`?@N|庝@?䄢?3܀q``@@@ ?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?녀?z?z?R?z?z?R?z?R?R?z?z?R?R?z?zno?Qyes?\)8C  Hgg?zzz@?z?z€?z?z =Gzۅ?zzۅ?zz?z?z-?z+? @8GzBϫ/L ?)ݠ?b`?< 2C9 pKi?u`*2D6 affinity category?*KBBB category? 0BBB log([brain]:[blood])?ـHIA category?k`"Hyde pKi estimate?^P-gp category?KƠPPB90 category?ff`hERG pIC50?YBlogP?logS?SڌFФXlz?@?A?? @?C ?Ǔ?C ? @?j`8 ?Ϛ?~\@?ħ?نE?@??@?i?i@ ?bx%U@ȀV]yy n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??ˉ?U@x??B?6 ?1@?6 ??B?F%?tv?E`?˕?@]??˕?J@?x_@?x_@??ح-M˔d6j?8P?h?0?(?(?X?(?(?֘???|??h?_p??&@?8P?8P@?=pIpO솗XRCCN1CCN(CC1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C HOSA$81be2620-f271-4120-8ac1-91b453393a6e45C1 4.2689867 0.654999971 15.7020998 -4.25899982 8.539600370N2 5.13501215 1.15499997 15.7678003 -4.30149984 7.194200040C3 4.2689867 -0.344999999 14.5480003 -3.62649989 9.201000210O4 3.40296125 1.15499997 16.5932999 -4.74739981 9.207500460C5 3.40296125 -0.845000029 13.6344004 -4.39550018 9.89980030C6 5.13501215 -0.845000029 14.3723001 -2.2434001 9.114100460C7 3.40296125 -1.84500003 12.5488997 -3.78520012 10.52750020O8 2.53693581 -0.344999999 13.8178997 -5.75159979 9.983099940C9 5.13501215 -1.84500003 13.2790003 -1.61210001 9.705699920 C10 4.2689867 -2.34500003 12.3789997 -2.4124999 10.44429970 C11 6.0010376 -2.34500003 13.1379004 -0.0891000032 9.688599590 O12 4.2689867 -3.34500003 11.2840996 -1.86520004 11.05379960 C13 6.86706257 -1.84500003 14.2407999 0.535000026 10.54599950 C14 6.0010376 -3.34500003 13.2613001 0.418300003 8.250399590C15 6.0010376 0.654999971 14.6073999 -3.93109989 6.369599820C16 5.13501215 2.1549999717.0035 -4.71360016 6.511199950C17 6.86706257 1.15499997 14.3498001 -5.05420017 5.359300140C18 6.0010376 2.65499997 16.6569996 -5.80749989 5.495600220N19 6.86706257 2.15499997 15.5833998 -5.326099874.60920C20 7.73308802 2.65499997 15.3359003 -6.274400233.51510C21 7.73308802 3.65499997 16.6445999 -6.54769993 2.771100040 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 5.6025095 0.1800523850! 6.39956617 0.1800524740" 4.9229598 2.737609390# 4.52443123 2.047338010$ 7.07911491 0.5723905560% 7.47764349 1.262661930& 6.39956617 3.129947420' 5.6025095 3.129947660( 7.94514036 2.072390560) 8.34366894 2.762661930* 8.35308838 3.654999970+ 7.73308802 4.27500010, 7.11308813 3.65499997046                  !"#$%&'()*+,  OSA$81be2620-f271-4120-8ac1-91b453393a6e45C1 4.2689867 0.654999971 15.7020998 -4.25899982 8.539600370N2 5.13501215 1.15499997 15.7678003 -4.30149984 7.194200040C3 4.2689867 -0.344999999 14.5480003 -3.62649989 9.201000210O4 3.40296125 1.15499997 16.5932999 -4.74739981 9.207500460C5 3.40296125 -0.845000029 13.6344004 -4.39550018 9.89980030C6 5.13501215 -0.845000029 14.3723001 -2.2434001 9.114100460C7 3.40296125 -1.84500003 12.5488997 -3.78520012 10.52750020O8 2.53693581 -0.344999999 13.8178997 -5.75159979 9.983099940C9 5.13501215 -1.84500003 13.2790003 -1.61210001 9.705699920 C10 4.2689867 -2.34500003 12.3789997 -2.4124999 10.44429970 C11 6.0010376 -2.34500003 13.1379004 -0.0891000032 9.688599590 O12 4.2689867 -3.34500003 11.2840996 -1.86520004 11.05379960 C13 6.86706257 -1.84500003 14.2407999 0.535000026 10.54599950 C14 6.0010376 -3.34500003 13.2613001 0.418300003 8.250399590C15 6.0010376 0.654999971 14.6073999 -3.93109989 6.369599820C16 5.13501215 2.1549999717.0035 -4.71360016 6.511199950C17 6.86706257 1.15499997 14.3498001 -5.05420017 5.359300140C18 6.0010376 2.65499997 16.6569996 -5.80749989 5.495600220N19 6.86706257 2.15499997 15.5833998 -5.326099874.60920C20 7.73308802 2.65499997 15.3359003 -6.274400233.51510C21 7.73308802 3.65499997 16.6445999 -6.54769993 2.771100040 5.67194796 -0.5350000260 2.86602545 -2.1549999702 -0.6549999710 6.5379734 -2.654999970 3.7320509 -3.654999970 7.17706251 -2.38193560 7.40399837 -1.534999970 6.55706263 -1.308064340 5.38103771 -3.345000030 6.0010376 -3.964999910 6.62103748 -3.345000030 5.6025095 0.1800523850! 6.39956617 0.1800524740" 4.9229598 2.737609390# 4.52443123 2.047338010$ 7.07911491 0.5723905560% 7.47764349 1.262661930& 6.39956617 3.129947420' 5.6025095 3.129947660( 7.94514036 2.072390560) 8.34366894 2.762661930* 8.35308838 3.654999970+ 7.73308802 4.27500010, 7.11308813 3.65499997046                   !!""##$$%%&&''(())**++,,-00H53981a80-892e-4a23-b644-bc0df1f37973H53981a80-892e-4a23-b644-bc0df1f37973ڷ=qHwC<@C?5z]YH\Tp.?z?zR?z?R?zzz?R?? =??high?low?8?l[A㨱Və$?=A:R Compound90g9nM@B cC?mcC *p@?~?TF?P:jY7@ `Z`\@$AuhMKo6d@$@@V?S`?:=g2`zD?ⵀ?ⵀ??-t@ =?O@@ ?8d+@]/{?ݝ+?@-?e8:J[&A61.>(z?zzz?zz?zz?@?z?zzno?yes?€8C  Hggzzzz33@z33@QR@zR-?33@+?33@8GzBϫ/L ? ?J-?` 2C9 pKi?*2D6 affinity category?*KBBB category?x0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate? P-gp category?A@PPB90 category?ȴ@hERG pIC50?|tlogP?logS?ހSڌFФXlz??no?? ?L`?͏?mt?O@??Ͷ@L`?`?2`?J%?š΀`?B`@?bx%U@ȀV]yy n| n| n| HڠHڠn| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??b?.?b?I ?֍@?)?0~?֍@?M0?[NYT@?:?`?`֭P?y?`?7?) ?ح-M˔d6j?F?d?F?*?yh?yh?w ?yh?Ш|x?2@??x?D???F?.(??D@. ?=pIpO솗XTCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(C)C(=O)C2 OSA$1e63579b-cd0c-4d71-b2c1-c1072f9229b741C1 4.2689867 1.15499997 15.6814003 -4.22900009 8.542099950N2 5.13501215 1.65499997 15.7681999 -4.20979977 7.197299960C3 4.2689867 0.155000001 14.5326004 -3.59910011 9.215200420O4 3.40296125 1.65499997 16.5492992 -4.77050018 9.199600220C5 3.40296125 -0.344999999 13.6231003 -4.37139988 9.915599820C6 5.13501215 -0.344999999 14.3576002 -2.21539998 9.137599950C7 3.40296125 -1.34500003 12.5424995 -3.76379991 10.55449960O8 2.53693581 0.155000001 13.8057003 -5.72809982 9.989700320C9 5.13501215 -1.34500003 13.2693005 -1.58650005 9.740400310 C10 4.2689867 -1.84500003 12.3734999 -2.39030004 10.48050020 C11 6.0010376 -1.84500003 13.1295004 -0.0632999986 9.733200070 O12 4.2689867 -2.84500003 11.2833996 -1.84560001 11.10070040 C13 6.86706257 -1.34500003 14.2350998 0.554400027 10.59179970 C14 6.0010376 -2.84500003 13.2498999 0.452899992 8.298000340C15 6.0010376 1.15499997 14.6077995 -3.86919999 6.360499860C16 5.13501215 2.65499997 17.0303993 -4.52320004 6.506199840C17 6.86706257 1.65499997 14.5524998 -4.81850004 5.19479990C18 6.0010376 3.15499997 16.8020992 -5.75740004 5.631499770O19 7.73308802 1.15499997 13.5438995 -4.85039997 4.522200110N20 6.86706257 2.65499997 15.5620003 -5.6262002 4.866700170C21 7.73308802 3.15499997 15.4209995 -6.43370008 3.652499910 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 6.39956617 3.629947420% 5.6025095 3.629947660& 8.04308796 2.618064170' 8.27002335 3.464999910( 7.42308807 3.69193578042                  !"#$%&'(  OSA$1e63579b-cd0c-4d71-b2c1-c1072f9229b741C1 4.2689867 1.15499997 15.6814003 -4.22900009 8.542099950N2 5.13501215 1.65499997 15.7681999 -4.20979977 7.197299960C3 4.2689867 0.155000001 14.5326004 -3.59910011 9.215200420O4 3.40296125 1.65499997 16.5492992 -4.77050018 9.199600220C5 3.40296125 -0.344999999 13.6231003 -4.37139988 9.915599820C6 5.13501215 -0.344999999 14.3576002 -2.21539998 9.137599950C7 3.40296125 -1.34500003 12.5424995 -3.76379991 10.55449960O8 2.53693581 0.155000001 13.8057003 -5.72809982 9.989700320C9 5.13501215 -1.34500003 13.2693005 -1.58650005 9.740400310 C10 4.2689867 -1.84500003 12.3734999 -2.39030004 10.48050020 C11 6.0010376 -1.84500003 13.1295004 -0.0632999986 9.733200070 O12 4.2689867 -2.84500003 11.2833996 -1.84560001 11.10070040 C13 6.86706257 -1.34500003 14.2350998 0.554400027 10.59179970 C14 6.0010376 -2.84500003 13.2498999 0.452899992 8.298000340C15 6.0010376 1.15499997 14.6077995 -3.86919999 6.360499860C16 5.13501215 2.65499997 17.0303993 -4.52320004 6.506199840C17 6.86706257 1.65499997 14.5524998 -4.81850004 5.19479990C18 6.0010376 3.15499997 16.8020992 -5.75740004 5.631499770O19 7.73308802 1.15499997 13.5438995 -4.85039997 4.522200110N20 6.86706257 2.65499997 15.5620003 -5.6262002 4.866700170C21 7.73308802 3.15499997 15.4209995 -6.43370008 3.652499910 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240! 6.39956617 0.6800524590" 4.9229598 3.237609390# 4.52443123 2.547338010$ 6.39956617 3.629947420% 5.6025095 3.629947660& 8.04308796 2.618064170' 8.27002335 3.464999910( 7.42308807 3.69193578042                   !!""##$$%%&&''(()00H941f1e23-4b39-4bf1-b2c4-adeff85c66c9H941f1e23-4b39-4bf1-b2c4-adeff85c66c9ڷ=qHwC<@?5z]YH\Tp.?z?z?z?Rzzzzzzzzzzhigh?Qlow? 8j%CEj?=A:R Compound91g9nM@B Q/u`?n/Q/u`*@r3at?op?c a6 @?'@$ [3?i~ AEd?l@߂3 ?b$AuhMKo6d4t@P4t@gFTY`T?fɩ_?$?1?1?K@w?(%@@ ?8d+@]/{?ݝ+?@-?e8:J[&A61.>(z?Rz?R?R?R?R?z?R?R?z?z? =??R?Rno?(yes?׮8C  Hgg(( R( -? =+?Q8GzBϫ/L ??Xt? 2C9 pKi?*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?5HIA category?k`"Hyde pKi estimate?\ P-gp category?r PPB90 category?hERG pIC50?j logP?MlogS? SڌFФXlz?$`?Q ?$`? ???g7 ?rK?@&?t?(#?J?sʺ @a)@?Bu@&\?:x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??/?!?/?A`?̂B@?> ?νЄO?̂B@?c@ ?0X @??qc?qcz?.֩}?[0?96@?ح-M˔d6jcR&c?j?6?6?[0?6?[0?gVN??c?a??n ?c@@?=pIpO솗XNCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCNC(=O)C2 OSA$84b842d5-2382-491a-a030-3984a7e9882a38C1 4.2689867 1.15499997 15.6683998 -4.21939993 8.537799840N2 5.13501215 1.65499997 15.7269001 -4.23330021 7.191400050C3 4.2689867 0.155000001 14.5247002 -3.58890009 9.218899730O4 3.40296125 1.6549999716.5576 -4.73159981 9.190299990C5 3.40296125 -0.344999999 13.6176004 -4.36100006 9.922800060C6 5.13501215 -0.344999999 14.3520002 -2.20469999 9.145600320C7 3.40296125 -1.34500003 12.5419998 -3.75270009 10.56910040O8 2.53693581 0.155000001 13.7980003 -5.71820021 9.992600440C9 5.13501215 -1.34500003 13.2681999 -1.57509995 9.75609970 C10 4.2689867 -1.84500003 12.3751001 -2.37890005 10.49940010 C11 6.0010376 -1.84500003 13.1315002 -0.0516999997 9.753199580 O12 4.2689867 -2.84500003 11.2896004 -1.83350003 11.12699990 C13 6.86706257 -1.34500003 14.2400999 0.561600029 10.61110020 C14 6.0010376 -2.84500003 13.2497997 0.468300015 8.319100380C15 6.0010376 1.15499997 14.5753002 -3.82870007 6.371399880C16 5.13501215 2.6549999716.9487 -4.6486001 6.481699940C17 6.86706257 1.65499997 14.4281998 -4.79500008 5.227700230C18 6.0010376 3.15499997 16.6156006 -5.88079977 5.638500210O19 7.73308802 1.15499997 13.4054003 -4.76929998 4.576600070N20 6.86706257 2.65499997 15.3713999 -5.67810011 4.896500110 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 6.39956617 3.629947420$ 5.6025095 3.629947660% 7.40399837 2.96499991039                  !"#$%  OSA$84b842d5-2382-491a-a030-3984a7e9882a38C1 4.2689867 1.15499997 15.6683998 -4.21939993 8.537799840N2 5.13501215 1.65499997 15.7269001 -4.23330021 7.191400050C3 4.2689867 0.155000001 14.5247002 -3.58890009 9.218899730O4 3.40296125 1.6549999716.5576 -4.73159981 9.190299990C5 3.40296125 -0.344999999 13.6176004 -4.36100006 9.922800060C6 5.13501215 -0.344999999 14.3520002 -2.20469999 9.145600320C7 3.40296125 -1.34500003 12.5419998 -3.75270009 10.56910040O8 2.53693581 0.155000001 13.7980003 -5.71820021 9.992600440C9 5.13501215 -1.34500003 13.2681999 -1.57509995 9.75609970 C10 4.2689867 -1.84500003 12.3751001 -2.37890005 10.49940010 C11 6.0010376 -1.84500003 13.1315002 -0.0516999997 9.753199580 O12 4.2689867 -2.84500003 11.2896004 -1.83350003 11.12699990 C13 6.86706257 -1.34500003 14.2400999 0.561600029 10.61110020 C14 6.0010376 -2.84500003 13.2497997 0.468300015 8.319100380C15 6.0010376 1.15499997 14.5753002 -3.82870007 6.371399880C16 5.13501215 2.6549999716.9487 -4.6486001 6.481699940C17 6.86706257 1.65499997 14.4281998 -4.79500008 5.227700230C18 6.0010376 3.15499997 16.6156006 -5.88079977 5.638500210O19 7.73308802 1.15499997 13.4054003 -4.76929998 4.576600070N20 6.86706257 2.65499997 15.3713999 -5.67810011 4.896500110 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 6.39956617 3.629947420$ 5.6025095 3.629947660% 7.40399837 2.96499991039                   !!""##$$%%&00H8c4a5e5b-2e27-4190-976e-4745645e7a06H8c4a5e5b-2e27-4190-976e-4745645e7a06ڷ=qHwC<@ ?5z]YH\Tp.??z??Q??z?z?z?z?z?z?Qz?z?zz?zz?zhigh?Glow?G 8 @zٳ\K?=A:R Compound92g9nM@B ?U}e`??U}e`+oJa g?@ 0qs?漠ҋ@$?%fG`?Ƃ ?8 b<`Gh$AuhMKo6dz]z]x2t䭸8|?N2t?&h@@?ŕ?Ѧq{Hv??ŕ@@c ?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?T?T?T?z?z?z?z?T?z?z?T??z?z?z?z?z?z?z?zno?(yes? 8C  Hgg?zR?zzzz =?z?z?RRRR?z?z-?G+?z@8GzBϫ/L ??j`?A 2C9 pKi?*2D6 affinity category?*KBBB category?o 0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?؟\`P-gp category?ꟾPPB90 category?@hERG pIC50?logP?7logS? SڌFФXlz?A`?Ї?A`?Zh`?Q?ζ<?c?Ē??6 @?><?x, ?k?S@?f ? t ?k?x, @Ȁ?/Cx%U@ȀV]yy n| n| HڠHڠn| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??`@??`@??3?>?] ?3?;ن?`J?.`?`? ?K ??˝ o`? ?`?I`?ح-M˔d6j?&@?=p?&@?m$?9?9?9e?9?9e?7?-?c?{H?{H?4?x̀?x̀?h?{H?{H@r ?=pIpO솗XPCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CCN)CC2 OSA$6ff98f4f-11d9-438d-ae99-180b8075f54247C1 4.2689867 0.0949999988 15.7790003 -4.24970007 8.53330040N2 5.13501215 0.595000029 15.9710999 -4.08780003 7.209000110C3 4.2689867 -0.904999971 14.6120996 -3.63479996 9.188799860O4 3.40296125 0.595000029 16.5664997 -4.90759993 9.18579960C5 3.40296125 -1.40499997 13.6921997 -4.42080021 9.859800340C6 5.13501215 -1.40499997 14.4307003 -2.25110006 9.124400140C7 3.40296125 -2.40499997 12.5944996 -3.82719994 10.48239990O8 2.53693581 -0.90499997113.8813 -5.77729988 9.92119980C9 5.13501215 -2.40499997 13.3256998 -1.63600004 9.711099620 C10 4.2689867 -2.90499997 12.4188995-2.454 10.42160030 C11 6.0010376 -2.90499997 13.1771002 -0.113700002 9.719499590 O12 4.2689867 -3.90499997 11.3122997 -1.9232000111.02460 C13 6.86706257 -2.40499997 14.2768002 0.501299977 10.58730030 C14 6.0010376 -3.90499997 13.2980003 0.418500006 8.29010010C15 6.0010376 0.0949999988 14.9485998 -3.44289994 6.371200080C16 5.13501215 1.59500003 17.2112007 -4.54580021 6.564499860C17 6.86706257 0.595000029 14.6619997 -4.34889984 5.169099810C18 6.0010376 2.09500003 16.8404999 -5.41079998 5.355199810N19 6.86706257 1.59500003 15.9229002 -4.65889978 4.481999870C20 7.73308802 2.09500003 15.6749001 -5.38210011 3.22760010C21 7.73308802 3.09500003 15.3099003 -6.83470011 3.539999960N22 8.59911346 3.59500003 14.9076996 -7.51569986 2.301899910 5.67194796 -1.094999910 2.86602545 -2.7149999102 -1.215000030 6.5379734 -3.214999910 3.7320509 -4.215000150 7.17706251 -2.941935540 7.40399837 -2.094999790 6.55706263 -1.868064280 5.38103771 -3.904999970 6.0010376 -4.52500010 6.62103748 -3.904999970! 5.6025095 -0.3799476030" 6.39956617 -0.3799474840# 4.9229598 2.177609440$ 4.52443123 1.487338190% 7.07911491 0.0123906340& 7.47764349 0.7026619320' 6.39956617 2.569947480( 5.6025095 2.569947720) 7.94514036 1.512390610* 8.34366894 2.202661990+ 7.52103567 3.677609440, 7.1225071 2.987338070- 9.13604927 3.285000090. 8.59911346 4.21500015048                 !"#$%&'()*+,-.  :OSA$6ff98f4f-11d9-438d-ae99-180b8075f54247C1 4.2689867 0.0949999988 15.7790003 -4.24970007 8.53330040N2 5.13501215 0.595000029 15.9710999 -4.08780003 7.209000110C3 4.2689867 -0.904999971 14.6120996 -3.63479996 9.188799860O4 3.40296125 0.595000029 16.5664997 -4.90759993 9.18579960C5 3.40296125 -1.40499997 13.6921997 -4.42080021 9.859800340C6 5.13501215 -1.40499997 14.4307003 -2.25110006 9.124400140C7 3.40296125 -2.40499997 12.5944996 -3.82719994 10.48239990O8 2.53693581 -0.90499997113.8813 -5.77729988 9.92119980C9 5.13501215 -2.40499997 13.3256998 -1.63600004 9.711099620 C10 4.2689867 -2.90499997 12.4188995-2.454 10.42160030 C11 6.0010376 -2.90499997 13.1771002 -0.113700002 9.719499590 O12 4.2689867 -3.90499997 11.3122997 -1.9232000111.02460 C13 6.86706257 -2.40499997 14.2768002 0.501299977 10.58730030 C14 6.0010376 -3.90499997 13.2980003 0.418500006 8.29010010C15 6.0010376 0.0949999988 14.9485998 -3.44289994 6.371200080C16 5.13501215 1.59500003 17.2112007 -4.54580021 6.564499860C17 6.86706257 0.595000029 14.6619997 -4.34889984 5.169099810C18 6.0010376 2.09500003 16.8404999 -5.41079998 5.355199810N19 6.86706257 1.59500003 15.9229002 -4.65889978 4.481999870C20 7.73308802 2.09500003 15.6749001 -5.38210011 3.22760010C21 7.73308802 3.09500003 15.3099003 -6.83470011 3.539999960N22 8.59911346 3.59500003 14.9076996 -7.51569986 2.301899910 5.67194796 -1.094999910 2.86602545 -2.7149999102 -1.215000030 6.5379734 -3.214999910 3.7320509 -4.215000150 7.17706251 -2.941935540 7.40399837 -2.094999790 6.55706263 -1.868064280 5.38103771 -3.904999970 6.0010376 -4.52500010 6.62103748 -3.904999970! 5.6025095 -0.3799476030" 6.39956617 -0.3799474840# 4.9229598 2.177609440$ 4.52443123 1.487338190% 7.07911491 0.0123906340& 7.47764349 0.7026619320' 6.39956617 2.569947480( 5.6025095 2.569947720) 7.94514036 1.512390610* 8.34366894 2.202661990+ 7.52103567 3.677609440, 7.1225071 2.987338070- 9.13604927 3.285000090. 8.59911346 4.21500015048                 !!""##$$%%&&''(())**++,,--../00Hca42c160-d5f9-498e-8034-b6b9f558cb8dHca42c160-d5f9-498e-8034-b6b9f558cb8dڷ=qHwC<@{`?5z]YH\Tp.?z?z?z?z?R?zzz?Rz?R?Rz??z?R?Rhigh?(low?€8^y>Ddt?=A:R Compound93g9nM@B ?dtC?b?dtC?l(D銠zB@ 0 ?!PeA?,?5@?r(``eA0$AuhMKo6d%@ %@V$?[ ?Ā`~ $@?[ q q?λ?@?@$@@| ?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(??P??z?P?z?P??P?P???z?z?z?z?P?P?P?z?z?z?z?zno? =yes?z@8C  HggzzRQRQRQQ?R?Rzzz(?R?R-?ff`+?33@8GzBϫ/L ?W??< 2C9 pKi?@*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?ꌊP-gp category?"PPB90 category?EhERG pIC50?bn`logP?logS?VSڌFФXlz? `?o ? `??8?I ?]#?ŮZ?PP?ʹ f:@?{???`?ڳ?٦7?ɲ?[@???@MO`?Zx%U@ȀV]yy n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??τ@?`?τ@?b???9@ص??Gk?^S ?|?? ? 5?E?E?+G@?⸠?⸠? ??|?ح-M˔d6j a ?d?"??tx(?"?tx(^ ?@?ų?"?"?ܼrmN ?"?"@K`?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CCN(C)C)CC2XOSA$718fe59e-27eb-48f1-892a-18da9e2e778f53C1 4.2689867 -0.0949999988 15.7007999 -4.25670004 8.541099550N2 5.13501215 0.405000001 15.7672997 -4.30249977 7.195799830C3 4.2689867 -1.09500003 14.5453997 -3.6243999 9.200300220O4 3.40296125 0.405000001 16.5923996 -4.74189997 9.210700040C5 3.40296125 -1.5950000313.6327 -4.39309978 9.900600430C6 5.13501215 -1.5950000314.3673 -2.24180007 9.109800340C7 3.40296125 -2.59500003 12.5459003 -3.78299999 10.52620030O8 2.53693581 -1.09500003 13.8184996 -5.74860001 9.987600330C9 5.13501215 -2.59500003 13.2728004 -1.61080003 9.699099540 C10 4.2689867 -3.09500003 12.3737001 -2.41079998 10.43939970 C11 6.0010376 -3.09500003 13.1290998 -0.0881000012 9.678000450 O12 4.2689867 -4.09499979 11.2776003 -1.86380005 11.04689980 C13 6.86706257 -2.59500003 14.2297001 0.540000021 10.53520010 C14 6.0010376 -4.09499979 13.2532997 0.415899992 8.238800050C15 6.0010376 -0.0949999988 14.5903997 -3.99009991 6.370699880C16 5.13501215 1.40499997 17.0202007 -4.66050005 6.513599870C17 6.86706257 0.405000001 14.3842001 -5.12860012 5.366099830C18 6.0010376 1.90499997 16.7236004 -5.77400017 5.503600120N19 6.86706257 1.40499997 15.6281996 -5.34689999 4.616000180C20 7.73308802 1.90499997 15.4238997 -6.31090021 3.526499990C21 7.73308802 2.90499997 16.7355003 -6.50260019 2.762399910N22 8.59911346 3.4049999716.5702 -6.03299999 1.380399940C23 9.46513939 2.90499997 17.8605003 -6.10270023 0.6818000080C24 8.59911346 4.40500021 15.5921001 -6.88290024 0.6883000140 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790! 6.0010376 -4.714999680" 6.62103748 -4.094999790# 5.6025095 -0.56994760$ 6.39956617 -0.5699474810% 4.9229598 1.987609390& 4.52443123 1.297338130' 7.07911491 -0.1776093990( 7.47764349 0.5126619340) 6.39956617 2.379947420* 5.6025095 2.379947660+ 7.94514036 1.322390560, 8.34366894 2.012661930- 7.52103567 3.487609390. 7.1225071 2.797338010/ 9.15513992 2.3680641700 10.0020752 2.5950000301 9.77513885 3.4419357802 9.21911335 4.4050002103 8.59911346 5.025000104 7.97911358 4.40500021054                ! "#$%&'()*+,-./01234 OSA$718fe59e-27eb-48f1-892a-18da9e2e778f53C1 4.2689867 -0.0949999988 15.7007999 -4.25670004 8.541099550N2 5.13501215 0.405000001 15.7672997 -4.30249977 7.195799830C3 4.2689867 -1.09500003 14.5453997 -3.6243999 9.200300220O4 3.40296125 0.405000001 16.5923996 -4.74189997 9.210700040C5 3.40296125 -1.5950000313.6327 -4.39309978 9.900600430C6 5.13501215 -1.5950000314.3673 -2.24180007 9.109800340C7 3.40296125 -2.59500003 12.5459003 -3.78299999 10.52620030O8 2.53693581 -1.09500003 13.8184996 -5.74860001 9.987600330C9 5.13501215 -2.59500003 13.2728004 -1.61080003 9.699099540 C10 4.2689867 -3.09500003 12.3737001 -2.41079998 10.43939970 C11 6.0010376 -3.09500003 13.1290998 -0.0881000012 9.678000450 O12 4.2689867 -4.09499979 11.2776003 -1.86380005 11.04689980 C13 6.86706257 -2.59500003 14.2297001 0.540000021 10.53520010 C14 6.0010376 -4.09499979 13.2532997 0.415899992 8.238800050C15 6.0010376 -0.0949999988 14.5903997 -3.99009991 6.370699880C16 5.13501215 1.40499997 17.0202007 -4.66050005 6.513599870C17 6.86706257 0.405000001 14.3842001 -5.12860012 5.366099830C18 6.0010376 1.90499997 16.7236004 -5.77400017 5.503600120N19 6.86706257 1.40499997 15.6281996 -5.34689999 4.616000180C20 7.73308802 1.90499997 15.4238997 -6.31090021 3.526499990C21 7.73308802 2.90499997 16.7355003 -6.50260019 2.762399910N22 8.59911346 3.4049999716.5702 -6.03299999 1.380399940C23 9.46513939 2.90499997 17.8605003 -6.10270023 0.6818000080C24 8.59911346 4.40500021 15.5921001 -6.88290024 0.6883000140 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560 7.40399837 -2.284999850 6.55706263 -2.058064460 5.38103771 -4.094999790! 6.0010376 -4.714999680" 6.62103748 -4.094999790# 5.6025095 -0.56994760$ 6.39956617 -0.5699474810% 4.9229598 1.987609390& 4.52443123 1.297338130' 7.07911491 -0.1776093990( 7.47764349 0.5126619340) 6.39956617 2.379947420* 5.6025095 2.379947660+ 7.94514036 1.322390560, 8.34366894 2.012661930- 7.52103567 3.487609390. 7.1225071 2.797338010/ 9.15513992 2.3680641700 10.0020752 2.5950000301 9.77513885 3.4419357802 9.21911335 4.4050002103 8.59911346 5.025000104 7.97911358 4.40500021054               ! !" "##$$%%&&''(())**++,,--..//0011223344500Hc4f7e02d-e4ba-4066-8f8d-167360b863afHc4f7e02d-e4ba-4066-8f8d-167360b863afڷ=qHwC<@@?5z]YH\Tp.?z?z?z?z?S?Szz?zzz?z?zR?z?zz?z?zhigh?G low?\)8bO5Sމ?=A:R Compound94g9nM@B ZA ?Cg`ZA B?E/?F݀?9k??Ј@{>BG<GBa?b$AuhMKo6dé@`é@赡b T?.@bC?g%@@?~`? ?;k`ˀj@@@@㥙@@@A ?8d+@]/{?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(??z???R?z?R?(?R?R?(??z??R?R?R?R?z?z?z?z?zno?Qyes?ҏ\ 8C  HggRzzzQzzR?zۅ?z-?\ +?`8GzBϫ/L ?3`?? 2C9 pKi?﨧*2D6 affinity category?BBB category?f@0BBB log([brain]:[blood])?v@HIA category?k`"Hyde pKi estimate?}P-gp category?7KPPB90 category?`hERG pIC50?&logP?щlogS?\SڌFФXlz?`?։ ?`??,3?ͱ?&i?t? ??h8=??'?(4?؝?і?t ? ?j? ?t @?x%U@ȀV]yy ????1?-t?1?1?low?Ehigh? medium?H very high?H 8¸2@fehK?? ^?D`? ^?ҳ@?4U@?e?*؝`?4U@?ZY؀?и`؝@??f@?tr?b.`?f@?|0?|0ƻ@?|0?|0@A@?ح-M˔d6j?{??{??c?a2?ћW?c?W?0??@?h? ?a2?L?Δ??Δ?L@?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)CCC2=CC=NC=C2 OSA$6a308297-b5f0-42ae-b6c5-028542270c8345C1 4.2689867 -0.344999999 15.8618002 -4.31349993 8.546099660N2 5.13501215 0.155000001 15.9963999 -4.32690001 7.20520020C3 4.2689867 -1.34500003 14.6740999 -3.69650006 9.161100390O4 3.40296125 0.155000001 16.7185001 -4.81529999 9.24829960C5 3.40296125 -1.84500003 13.7505999 -4.47599983 9.834600450C6 5.13501215 -1.84500003 14.4765997 -2.31760001 9.055299760C7 3.40296125 -2.84500003 12.6330004 -3.88039994 10.41849990O8 2.53693581 -1.34500003 13.9554005 -5.8277998 9.936699870C9 5.13501215 -2.84500003 13.3521004 -1.70140004 9.60260010 C10 4.2689867 -3.34500003 12.4413996 -2.5116999110.31670 C11 6.0010376 -3.34500003 13.1843004 -0.181500003 9.566499710 O12 4.2689867 -4.34499979 11.3161001 -1.97930002 10.88249970 C13 6.0010376 -4.34499979 14.2644997 0.471700013 10.43099980 C14 6.86706257 -2.84500003 13.3175001 0.312299997 8.124400140C15 5.13501215 1.15499997 14.9542999 -3.741199976.35850C16 6.0010376 -0.344999999 17.1849995 -4.92729998 6.594299790C17 6.0010376 1.65499997 14.0532999 -4.85270023 5.816199780C18 6.0010376 2.65499997 14.3986998 -5.12039995 4.373899940C19 6.86706257 3.15499997 13.8634996 -4.34130001 3.359499930C20 5.13501215 3.15499997 15.2636003 -6.14799976 4.030300140C21 6.86706257 4.15500021 14.2030001 -4.61639977 2.048500060C22 5.13501215 4.15500021 15.5571003 -6.36369991 2.697099920N23 6.0010376 4.6550002115.0246 -5.60620022 1.758000020 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 5.38103771 -4.344999790 6.0010376 -4.964999680 6.62103748 -4.344999790 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 4.9229598 1.737609390# 4.52443123 1.047338130$ 5.69103765 -0.8819357750% 6.5379734 -0.6549999710& 6.31103754 0.1919357630' 6.21308994 1.072390560( 6.61161852 1.762661810) 7.40399837 2.845000030* 4.59807634 2.845000030+ 7.40399837 4.465000150, 4.59807634 4.46500015046                 !"#$%&'()*+,  OSA$6a308297-b5f0-42ae-b6c5-028542270c8345C1 4.2689867 -0.344999999 15.8618002 -4.31349993 8.546099660N2 5.13501215 0.155000001 15.9963999 -4.32690001 7.20520020C3 4.2689867 -1.34500003 14.6740999 -3.69650006 9.161100390O4 3.40296125 0.155000001 16.7185001 -4.81529999 9.24829960C5 3.40296125 -1.84500003 13.7505999 -4.47599983 9.834600450C6 5.13501215 -1.84500003 14.4765997 -2.31760001 9.055299760C7 3.40296125 -2.84500003 12.6330004 -3.88039994 10.41849990O8 2.53693581 -1.34500003 13.9554005 -5.8277998 9.936699870C9 5.13501215 -2.84500003 13.3521004 -1.70140004 9.60260010 C10 4.2689867 -3.34500003 12.4413996 -2.5116999110.31670 C11 6.0010376 -3.34500003 13.1843004 -0.181500003 9.566499710 O12 4.2689867 -4.34499979 11.3161001 -1.97930002 10.88249970 C13 6.0010376 -4.34499979 14.2644997 0.471700013 10.43099980 C14 6.86706257 -2.84500003 13.3175001 0.312299997 8.124400140C15 5.13501215 1.15499997 14.9542999 -3.741199976.35850C16 6.0010376 -0.344999999 17.1849995 -4.92729998 6.594299790C17 6.0010376 1.65499997 14.0532999 -4.85270023 5.816199780C18 6.0010376 2.65499997 14.3986998 -5.12039995 4.373899940C19 6.86706257 3.15499997 13.8634996 -4.34130001 3.359499930C20 5.13501215 3.15499997 15.2636003 -6.14799976 4.030300140C21 6.86706257 4.15500021 14.2030001 -4.61639977 2.048500060C22 5.13501215 4.15500021 15.5571003 -6.36369991 2.697099920N23 6.0010376 4.6550002115.0246 -5.60620022 1.758000020 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 5.38103771 -4.344999790 6.0010376 -4.964999680 6.62103748 -4.344999790 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 4.9229598 1.737609390# 4.52443123 1.047338130$ 5.69103765 -0.8819357750% 6.5379734 -0.6549999710& 6.31103754 0.1919357630' 6.21308994 1.072390560( 6.61161852 1.762661810) 7.40399837 2.845000030* 4.59807634 2.845000030+ 7.40399837 4.465000150, 4.59807634 4.46500015046                ! !""##$$%%&&''(())**++,,-00Hd28eae58-9b55-45ef-a89b-f149ccd5d372Hd28eae58-9b55-45ef-a89b-f149ccd5d372ڷ=qHwC<@(??z?z?z???????넀?z?Q????????z?Q?Qno?zyes?€8C  Hgg?z33?z?z?z?R?R(?R?RzQzzQzQz?z?S?S-?\)+?G 8GzBϫ/L ??ɱ@? 2C9 pKi?*2D6 affinity category?*KBBB category? 0BBB log([brain]:[blood])? HIA category?k`"Hyde pKi estimate?C#P-gp category?xPPB90 category?5?hERG pIC50? logP?logS?SڌFФXlz?r@?er?Z>?٠`?@?#=?_K ?Lz? ?Km?9J (?z?z?z?z?z?z?z?z?R?? =no?Gyes?=p8C  Hgg?zz?zzzQ?z?zz\(?z?z-?33@+?33@8GzBϫ/L ?Ȳ ?Ҭi?6 2C9 pKi??*2D6 affinity category?*KBBB category?x0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?"P-gp category?b@PPB90 category?$ hERG pIC50?logP?@logS?"SڌFФXlz?o?р?o?k>?%0`?ζ@? ?¼?ARn`?eG \?x`?ߠ?K?r I?K?ߠ@?}x%U@ȀV]yy n| n| n| HڠHڠn| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??ĝ@?ꬡ`?ĝ@?`?9??վ԰g@?9?<>`3?Ve?V@@?:K=@?V@?a?ح-M˔d6j?P?h?P???զ?զ?I??զ?n?@??Z(?ݾ?,?,?6?`?,?,@O?=pIpO솗XRCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC[S](=O)CC2 OSA$087a3a1f-7609-4702-a0a4-06cd447ec6fc39C1 4.2689867 1.15499997 15.6806002 -4.19619989 8.552399640N2 5.13501215 1.65499997 15.7976999 -4.1335001 7.211200240C3 4.2689867 0.155000001 14.5243998 -3.57470012 9.220600130O4 3.40296125 1.65499997 16.5268993 -4.77019978 9.210399630C5 3.40296125 -0.344999999 13.6070995 -4.35550022 9.901200290C6 5.13501215 -0.34499999914.3504 -2.19000006 9.158699990C7 3.40296125 -1.34500003 12.5195999 -3.75580001 10.53559970O8 2.53693581 0.155000001 13.7888002 -5.71309996 9.960100170C9 5.13501215 -1.34500003 13.2554998 -1.56860006 9.757399560 C10 4.2689867 -1.84500003 12.3514996 -2.38150001 10.47729970 C11 6.0010376 -1.84500003 13.1160002 -0.0454999991 9.767900470 O12 4.2689867 -2.84500003 11.2546997 -1.84440005 11.09220030 C13 6.86706257 -1.34500003 14.2257004 0.562300026 10.62819960 C14 6.0010376 -2.8450000313.2296 0.486900002 8.33800030C15 6.0010376 1.15499997 17.0417004 -4.56589985 6.572100160C16 5.13501215 2.65499997 14.6775999 -3.63940001 6.408899780C17 6.86706257 1.65499997 16.7689991 -5.79949999 5.704899790C18 6.0010376 3.15499997 14.1443996 -4.77099991 5.523700240S19 6.86706257 2.65499997 15.4926996 -5.38360023 4.479700090O20 7.73308802 3.15499997 15.0719004 -6.56640005 3.813999890 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.07911491 1.072390560$ 7.47764349 1.762661930% 6.39956617 3.629947420& 5.6025095 3.62994766040                  !"#$%&  LOSA$087a3a1f-7609-4702-a0a4-06cd447ec6fc39C1 4.2689867 1.15499997 15.6806002 -4.19619989 8.552399640N2 5.13501215 1.65499997 15.7976999 -4.1335001 7.211200240C3 4.2689867 0.155000001 14.5243998 -3.57470012 9.220600130O4 3.40296125 1.65499997 16.5268993 -4.77019978 9.210399630C5 3.40296125 -0.344999999 13.6070995 -4.35550022 9.901200290C6 5.13501215 -0.34499999914.3504 -2.19000006 9.158699990C7 3.40296125 -1.34500003 12.5195999 -3.75580001 10.53559970O8 2.53693581 0.155000001 13.7888002 -5.71309996 9.960100170C9 5.13501215 -1.34500003 13.2554998 -1.56860006 9.757399560 C10 4.2689867 -1.84500003 12.3514996 -2.38150001 10.47729970 C11 6.0010376 -1.84500003 13.1160002 -0.0454999991 9.767900470 O12 4.2689867 -2.84500003 11.2546997 -1.84440005 11.09220030 C13 6.86706257 -1.34500003 14.2257004 0.562300026 10.62819960 C14 6.0010376 -2.8450000313.2296 0.486900002 8.33800030C15 6.0010376 1.15499997 17.0417004 -4.56589985 6.572100160C16 5.13501215 2.65499997 14.6775999 -3.63940001 6.408899780C17 6.86706257 1.65499997 16.7689991 -5.79949999 5.704899790C18 6.0010376 3.15499997 14.1443996 -4.77099991 5.523700240S19 6.86706257 2.65499997 15.4926996 -5.38360023 4.479700090O20 7.73308802 3.15499997 15.0719004 -6.56640005 3.813999890 5.67194796 -0.03499999270 2.86602545 -1.6550000902 -0.1550000010 6.5379734 -2.154999970 3.7320509 -3.154999970 7.17706251 -1.881935720 7.40399837 -1.034999970 6.55706263 -0.8080643420 5.38103771 -2.845000030 6.0010376 -3.464999910 6.62103748 -2.845000030 5.6025095 0.68005240 6.39956617 0.6800524590! 4.9229598 3.237609390" 4.52443123 2.547338010# 7.07911491 1.072390560$ 7.47764349 1.762661930% 6.39956617 3.629947420& 5.6025095 3.62994766040                   !!""##$$%%&&'00H6fa2f566-2e28-4f91-83f0-c6564c1ab359H6fa2f566-2e28-4f91-83f0-c6564c1ab359ڷ=qHwC<@ ?5z]YH\Tp.?Q??Q????zR?z?z?Rzzz?Rzzzhigh?ҏ\ low?Q8INtUB?=A:R Compound97g9nM@B !?4@!wR ?j3" ٠?d[{@ s?krB`@?/R@`?x`?:O@㒚$AuhMKo6dʸ@ʸL`T a?X⋼ ?Q9 ?cS?t}x@?@?Oy?@}x@x ?A:C ?S­$ ­$ @?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?R?R?R?P??z??(??z?(??z? =?z?? =??z???R?R?z?zno? @yes?z8C  Hgg?R?z?Rzzzzzz?Q?Q?(?Q?Q?z?zz?zzz-?Q+?θQ8GzBϫ/L ? u?=@?ڷ@ 2C9 pKi?*2D6 affinity category?*KBBB category?' 0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?`APPB90 category?$ hERG pIC50?f_logP?0logS?SڌFФXlz?H`?П ?H`?nW??Ό@?Up?V?ߠ2b@?o`:?&N?3?0?͗Ҁ?0?3?b?~?Š?Q@?Cx%U@ȀV]yy n| n| HڠHڠn| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??+?=m?+?H&?'?6? ҕa?'?Б]?Zh??6?O?ǡ?O?6?$?@?G`@ѹѹ??ح-M˔d6j?i?:?i?U?"T?"T?"TPh?"T?"TPh???­?"T?"T?8H?"T?"T???8?h?"?"@`?=pIpO솗XfCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)CC[S](C)(=O)=O OSA$76364d24-57cd-4397-8f35-c7f67997ccc551C1 4.2689867 -0.0280127022 15.7158003 -4.26910019 8.552700040N2 5.13501215 0.471987307 15.8060999 -4.28410006 7.208099840C3 4.2689867 -1.02801275 14.5586004 -3.63369989 9.206100460O4 3.40296125 0.471987307 16.5870991 -4.78450012 9.226400380C5 3.40296125 -1.52801275 13.6525002 -4.39720011 9.920399670C6 5.13501215 -1.52801275 14.3724003 -2.25359988 9.09580040C7 3.40296125 -2.52801275 12.5640001 -3.78419995 10.54020020O8 2.53693581 -1.02801275 13.8463001 -5.7501997910.02670C9 5.13501215 -2.5280127513.276 -1.62020004 9.679100040 C10 4.2689867 -3.02801275 12.3837004 -2.4144001 10.43369960 C11 6.0010376 -3.02801275 13.1234999 -0.0988999978 9.635999680 O12 4.2689867 -4.02801275 11.2861996 -1.8646999611.03650 C13 6.86706257 -2.52801275 14.0988998 0.539699972 10.62660030 C14 6.0010376 -4.02801275 13.4281998 0.404300004 8.223600390C15 6.0010376 -0.0280127022 14.7166004 -3.75710011 6.372300150C16 5.13501215 1.47198725 16.9995003 -4.82240009 6.537600040C17 6.86706257 0.471987307 14.3507996 -4.81489992 5.325699810C18 6.0010376 1.97198725 16.5487003 -5.840499885.48490N19 6.86706257 1.47198725 15.5599003 -5.21199989 4.592000010C20 7.73308802 1.97198725 15.2265997 -6.09549999 3.466700080C21 7.73308802 2.97198725 16.5153008 -6.63240004 2.840699910S22 8.59911346 3.47198725 17.4526997 -5.25950003 2.115099910O23 9.09911346 2.6059618 16.5349998 -4.26999998 1.669899940O24 8.09911346 4.3380127 18.4871006-4.8908 3.016900060C25 9.46513939 3.97198725 18.2045994 -6.04519987 0.6632000210 5.67194796 -1.218012690 2.86602545 -2.838012702 -1.33801270 6.5379734 -3.33801270 3.7320509 -4.33801270 7.17706251 -3.064948320 7.40399837 -2.218012570 6.55706263 -1.991077070! 5.38103771 -4.028012750" 6.0010376 -4.648012640# 6.62103748 -4.028012750$ 5.6025095 -0.5029602650% 6.39956617 -0.5029602050& 4.9229598 2.054596660' 4.52443123 1.36432540( 7.07911491 -0.1106220860) 7.47764349 0.579649210* 6.39956617 2.44693470+ 5.6025095 2.446934940, 7.94514036 1.389377830- 8.34366894 2.079649210. 7.52103567 3.554596660/ 7.1225071 2.8643252800 9.77513885 3.4350514401 10.0020752 4.2819871902 9.15513992 4.50892305052               ! " #$%&'()*+,-./012 yOSA$76364d24-57cd-4397-8f35-c7f67997ccc551C1 4.2689867 -0.0280127022 15.7158003 -4.26910019 8.552700040N2 5.13501215 0.471987307 15.8060999 -4.28410006 7.208099840C3 4.2689867 -1.02801275 14.5586004 -3.63369989 9.206100460O4 3.40296125 0.471987307 16.5870991 -4.78450012 9.226400380C5 3.40296125 -1.52801275 13.6525002 -4.39720011 9.920399670C6 5.13501215 -1.52801275 14.3724003 -2.25359988 9.09580040C7 3.40296125 -2.52801275 12.5640001 -3.78419995 10.54020020O8 2.53693581 -1.02801275 13.8463001 -5.7501997910.02670C9 5.13501215 -2.5280127513.276 -1.62020004 9.679100040 C10 4.2689867 -3.02801275 12.3837004 -2.4144001 10.43369960 C11 6.0010376 -3.02801275 13.1234999 -0.0988999978 9.635999680 O12 4.2689867 -4.02801275 11.2861996 -1.8646999611.03650 C13 6.86706257 -2.52801275 14.0988998 0.539699972 10.62660030 C14 6.0010376 -4.02801275 13.4281998 0.404300004 8.223600390C15 6.0010376 -0.0280127022 14.7166004 -3.75710011 6.372300150C16 5.13501215 1.47198725 16.9995003 -4.82240009 6.537600040C17 6.86706257 0.471987307 14.3507996 -4.81489992 5.325699810C18 6.0010376 1.97198725 16.5487003 -5.840499885.48490N19 6.86706257 1.47198725 15.5599003 -5.21199989 4.592000010C20 7.73308802 1.97198725 15.2265997 -6.09549999 3.466700080C21 7.73308802 2.97198725 16.5153008 -6.63240004 2.840699910S22 8.59911346 3.47198725 17.4526997 -5.25950003 2.115099910O23 9.09911346 2.6059618 16.5349998 -4.26999998 1.669899940O24 8.09911346 4.3380127 18.4871006-4.8908 3.016900060C25 9.46513939 3.97198725 18.2045994 -6.04519987 0.6632000210 5.67194796 -1.218012690 2.86602545 -2.838012702 -1.33801270 6.5379734 -3.33801270 3.7320509 -4.33801270 7.17706251 -3.064948320 7.40399837 -2.218012570 6.55706263 -1.991077070! 5.38103771 -4.028012750" 6.0010376 -4.648012640# 6.62103748 -4.028012750$ 5.6025095 -0.5029602650% 6.39956617 -0.5029602050& 4.9229598 2.054596660' 4.52443123 1.36432540( 7.07911491 -0.1106220860) 7.47764349 0.579649210* 6.39956617 2.44693470+ 5.6025095 2.446934940, 7.94514036 1.389377830- 8.34366894 2.079649210. 7.52103567 3.554596660/ 7.1225071 2.8643252800 9.77513885 3.4350514401 10.0020752 4.2819871902 9.15513992 4.50892305052              ! !" "# #$$%%&&''(())**++,,--..//001122300H4c041605-e697-46ec-ab85-1c7eb8255b7bH4c041605-e697-46ec-ab85-1c7eb8255b7bڷ=qHwC<@`?5z]YH\Tp.?R?R?R?R?z?Rzz?zzz?z?zz?z?z???Rzzzhigh?ҏ\ low?Q8i@tHu?=A:R Compound98g9nM@B ^?B{^W `T@?>/ 9j@Ǘ#?._ӠY`@z`d ?3RROJ$AuhMKo6ds(s?¬@†P?q?`?@?`xp?`Kww A `?Wh?o冹 ϻ$@@@ ?8d+@]/{?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?Tz?T??z?T?z?z?R?z?z?R?zzno?G yes?\)8C  Hggz?@zzz-?+?p8GzBϫ/L ?uw?^ ?" 2C9 pKi?2@*2D6 affinity category?*KBBB category?00BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?[@P-gp category?PPB90 category?@hERG pIC50?>logP?logS?mSڌFФXlz? M?? M0 ?rНP@?ҷ?C`??H ?S`?@?4???} ?s?@ ?Ә?π?В/?`?`@2?F۠x%U@ȀV]yy n| n| n| n| n| n| n| n| H@n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??o?;?o?H@?ELՠ>?U?d)@?t??D2@??8) ?C S?z?ӗ:?@?0)`ڢY?-w?@?k@?8@?8@?{`?ح-M˔d6j k J`?X?b?b??b?bc`?-?h??I?̀?70`@4D`?=pIpO솗XfCC(C)NC(=O)CN1CCN(CC1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)COSA$9033bce6-b109-43b6-99e6-6b10fb2bea6555C1 4.2689867 -0.344999999 15.9616003 -4.16660023 8.630999570N2 5.13501215 0.155000001 16.2751999-3.9296 7.341800210C3 4.2689867 -1.34500003 14.7297001 -3.59940004 9.205699920O4 3.40296125 0.155000001 16.6931992 -4.85300016 9.318300250C5 3.40296125 -1.84500003 13.7875996 -4.42479992 9.793299670C6 5.13501215 -1.84500003 14.5095997 -2.22110009 9.148699760C7 3.40296125 -2.8450000312.6278 -3.87619996 10.33979990O8 2.53693581 -1.34500003 14.0146999 -5.77570009 9.848299980C9 5.13501215 -2.84500003 13.3445997 -1.65040004 9.659299850 C10 4.2689867 -3.34500003 12.4134998 -2.50819993 10.28680040 C11 6.0010376 -3.34500003 13.1472998-0.1338 9.679499630 O12 4.2689867 -4.34499979 11.2484999 -2.02209997 10.81229970 C13 6.86706257 -2.84500003 14.2095003 0.506799996 10.57509990 C14 6.0010376 -4.34499979 13.2791996 0.416599989 8.258099560C15 6.0010376 -0.344999999 15.7180004 -2.76889992 6.630499840C16 5.13501215 1.1549999717.1882 -4.82119989 6.610700130C17 6.86706257 0.155000001 15.1034002 -3.25440001 5.313499930C18 6.0010376 1.65499997 16.5189991 -5.23029995 5.294400220N19 6.86706257 1.15499997 16.1061993 -4.020699984.56180C20 7.73308802 1.65499997 15.6139002 -4.35769987 3.219399930C21 7.73308802 2.65499997 16.6427994-3.9605 2.192500110O22 6.86706257 3.15499997 16.3211002 -3.27480006 1.245399950N23 8.59911346 3.15499997 17.9207001 -4.36749983 2.326900010C24 8.59911346 4.15500021 18.3584003 -5.62260008 1.710700040C25 7.73308802 4.65500021 19.4181004 -5.3263998 0.6475999950C26 9.46513939 4.65500021 18.9533997 -6.53709984 2.783299920 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 5.38103771 -4.344999790# 6.0010376 -4.964999680$ 6.62103748 -4.344999790% 5.6025095 -0.81994760& 6.39956617 -0.8199474810' 4.9229598 1.737609390( 4.52443123 1.047338130) 7.07911491 -0.4276093840* 7.47764349 0.2626619040+ 6.39956617 2.129947420, 5.6025095 2.129947660- 7.94514036 1.072390560. 8.34366894 1.762661810/ 9.13604927 2.8450000300 8.06217766 3.8450002701 8.04308796 5.1919360202 7.19615221 4.9650001503 7.42308807 4.118064404 9.77513885 4.118064405 10.0020752 4.9650001506 9.15513992 5.19193602056              ! " # $%&'()*+,-./0123456 oOSA$9033bce6-b109-43b6-99e6-6b10fb2bea6555C1 4.2689867 -0.344999999 15.9616003 -4.16660023 8.630999570N2 5.13501215 0.155000001 16.2751999-3.9296 7.341800210C3 4.2689867 -1.34500003 14.7297001 -3.59940004 9.205699920O4 3.40296125 0.155000001 16.6931992 -4.85300016 9.318300250C5 3.40296125 -1.84500003 13.7875996 -4.42479992 9.793299670C6 5.13501215 -1.84500003 14.5095997 -2.22110009 9.148699760C7 3.40296125 -2.8450000312.6278 -3.87619996 10.33979990O8 2.53693581 -1.34500003 14.0146999 -5.77570009 9.848299980C9 5.13501215 -2.84500003 13.3445997 -1.65040004 9.659299850 C10 4.2689867 -3.34500003 12.4134998 -2.50819993 10.28680040 C11 6.0010376 -3.34500003 13.1472998-0.1338 9.679499630 O12 4.2689867 -4.34499979 11.2484999 -2.02209997 10.81229970 C13 6.86706257 -2.84500003 14.2095003 0.506799996 10.57509990 C14 6.0010376 -4.34499979 13.2791996 0.416599989 8.258099560C15 6.0010376 -0.344999999 15.7180004 -2.76889992 6.630499840C16 5.13501215 1.1549999717.1882 -4.82119989 6.610700130C17 6.86706257 0.155000001 15.1034002 -3.25440001 5.313499930C18 6.0010376 1.65499997 16.5189991 -5.23029995 5.294400220N19 6.86706257 1.15499997 16.1061993 -4.020699984.56180C20 7.73308802 1.65499997 15.6139002 -4.35769987 3.219399930C21 7.73308802 2.65499997 16.6427994-3.9605 2.192500110O22 6.86706257 3.15499997 16.3211002 -3.27480006 1.245399950N23 8.59911346 3.15499997 17.9207001 -4.36749983 2.326900010C24 8.59911346 4.15500021 18.3584003 -5.62260008 1.710700040C25 7.73308802 4.65500021 19.4181004 -5.3263998 0.6475999950C26 9.46513939 4.65500021 18.9533997 -6.53709984 2.783299920 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 5.38103771 -4.344999790# 6.0010376 -4.964999680$ 6.62103748 -4.344999790% 5.6025095 -0.81994760& 6.39956617 -0.8199474810' 4.9229598 1.737609390( 4.52443123 1.047338130) 7.07911491 -0.4276093840* 7.47764349 0.2626619040+ 6.39956617 2.129947420, 5.6025095 2.129947660- 7.94514036 1.072390560. 8.34366894 1.762661810/ 9.13604927 2.8450000300 8.06217766 3.8450002701 8.04308796 5.1919360202 7.19615221 4.9650001503 7.42308807 4.118064404 9.77513885 4.118064405 10.0020752 4.9650001506 9.15513992 5.19193602056             ! !" "# #$ $%%&&''(())**++,,--..//00112233445566700H40f6b517-ab32-4e1b-a080-8653dc0748aaH40f6b517-ab32-4e1b-a080-8653dc0748aaڷ=qHwC<@z?5z]YH\Tp.?R?z@?R??z@z??z@z?R?R?z?zz??? =@?z@?z@high?z@low?`8UN5p?=A:R Compound99g9nM@B gp?gpM:$11@Y?^xGd `x?9=@xd `?ÀP _`@$AuhMKo6d̓撅@-`?7-`l?r`?c7?(.xY? z?P? zxY'r-`-`-``@ a@?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?P?z?P??z?R??P??z?P?z?z??z?z??z?z?P?R?z?z?P?zno?׮yes?(8C  HggzzۅzzۅRzQzRzzz-?Q+?ҏ\ 8GzBϫ/L ???% 2C9 pKi?*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?@PPB90 category?jhERG pIC50?5logP?$ logS?d SڌFФXlz?=?Ц?=?e?^??c` ?%`?- ?˙@??a`?a?΅?a?a`?$q??cz@?Y{ ??`@?c x%U@ȀV]yy ??1?1low?Ehigh? medium?H very high?H 8¸2@fehK??Q?5?Q?@?j@? ?RqY ?j@?lH ?ٰ" Wt??+.`HG?+.`?? ??j@?j@?G? @6?ح-M˔d6j?*D??*D??ċ?ȝ?8œ?Ž?8œ?ʔX?H ?{?@?(8?(?@?ƥ\?ȝ?ċ??Ž?p@ ?=pIpO솗X^CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)CC3=CC=CS3 OSA$a9e6df27-9b4d-4b79-a7b1-bf55d0e1414b49C1 4.2689867 -0.114420883 15.7054996 -4.25960016 8.541000370N2 5.13501215 0.385579109 15.7757998 -4.30380011 7.195799830C3 4.2689867 -1.11442089 14.5483999 -3.62759995 9.197600360O4 3.40296125 0.385579109 16.5949993 -4.74590015 9.212499620C5 3.40296125 -1.61442089 13.6351004 -4.39650011 9.897100450C6 5.13501215 -1.6144208914.3694 -2.24530005 9.105600360C7 3.40296125 -2.61442089 12.5466995 -3.78670001 10.52019980O8 2.53693581 -1.11442089 13.8219004 -5.75180006 9.985500340C9 5.13501215 -2.61442089 13.2733002 -1.61459994 9.692399980 C10 4.2689867 -3.11442089 12.3734999 -2.4147999310.43190 C11 6.0010376 -3.11442089 13.1282997 -0.0921000019 9.669699670 O12 4.2689867 -4.11442089 11.2758999 -1.86810005 11.03699970 C13 6.86706257 -2.61442089 14.2279997 0.537699997 10.52690030 C14 6.0010376 -4.11442089 13.2529001 0.41049999 8.229999540C15 6.0010376 -0.114420883 14.6037998 -3.98140001 6.367499830C16 5.13501215 1.38557911 17.0280991 -4.66989994 6.516900060C17 6.86706257 0.385579109 14.3923998 -5.11679983 5.360499860C18 6.0010376 1.88557911 16.7264996 -5.77960014 5.504199980N19 6.86706257 1.38557911 15.6371002 -5.34310007 4.613900180C20 7.73308802 1.8855791115.4291 -6.303899773.52230C21 7.73308802 2.88557911 16.3726997 -5.98990011 2.39000010S22 6.92407131 3.47336435 15.9660997 -5.04430008 0.963900030C23 8.54210472 3.47336435 17.6457996 -6.38170004 2.319000010C24 7.23308802 4.42442083 17.5937004 -5.24690008 0.3287999930C25 8.23308849 4.42442083 18.3192005 -5.97279978 1.180799960 5.67194796 -1.304420830 2.86602545 -2.9244208302 -1.424420830 6.5379734 -3.424420830 3.7320509 -4.424420830 7.17706251 -3.151356460 7.40399837 -2.304420710 6.55706263 -2.077485320! 5.38103771 -4.114420890" 6.0010376 -4.734420780# 6.62103748 -4.114420890$ 5.6025095 -0.5893684630% 6.39956617 -0.5893684030& 4.9229598 1.968188520' 4.52443123 1.277917270( 7.07911491 -0.1970302910) 7.47764349 0.4932410120* 6.39956617 2.360526560+ 5.6025095 2.36052680, 7.94514036 1.302969690- 8.34366894 1.993240950. 9.13175964 3.281773570/ 6.86866093 4.9260110900 8.59751511 4.92601109051               ! " #$%&'()*+,-./0 (OSA$a9e6df27-9b4d-4b79-a7b1-bf55d0e1414b49C1 4.2689867 -0.114420883 15.7054996 -4.25960016 8.541000370N2 5.13501215 0.385579109 15.7757998 -4.30380011 7.195799830C3 4.2689867 -1.11442089 14.5483999 -3.62759995 9.197600360O4 3.40296125 0.385579109 16.5949993 -4.74590015 9.212499620C5 3.40296125 -1.61442089 13.6351004 -4.39650011 9.897100450C6 5.13501215 -1.6144208914.3694 -2.24530005 9.105600360C7 3.40296125 -2.61442089 12.5466995 -3.78670001 10.52019980O8 2.53693581 -1.11442089 13.8219004 -5.75180006 9.985500340C9 5.13501215 -2.61442089 13.2733002 -1.61459994 9.692399980 C10 4.2689867 -3.11442089 12.3734999 -2.4147999310.43190 C11 6.0010376 -3.11442089 13.1282997 -0.0921000019 9.669699670 O12 4.2689867 -4.11442089 11.2758999 -1.86810005 11.03699970 C13 6.86706257 -2.61442089 14.2279997 0.537699997 10.52690030 C14 6.0010376 -4.11442089 13.2529001 0.41049999 8.229999540C15 6.0010376 -0.114420883 14.6037998 -3.98140001 6.367499830C16 5.13501215 1.38557911 17.0280991 -4.66989994 6.516900060C17 6.86706257 0.385579109 14.3923998 -5.11679983 5.360499860C18 6.0010376 1.88557911 16.7264996 -5.77960014 5.504199980N19 6.86706257 1.38557911 15.6371002 -5.34310007 4.613900180C20 7.73308802 1.8855791115.4291 -6.303899773.52230C21 7.73308802 2.88557911 16.3726997 -5.98990011 2.39000010S22 6.92407131 3.47336435 15.9660997 -5.04430008 0.963900030C23 8.54210472 3.47336435 17.6457996 -6.38170004 2.319000010C24 7.23308802 4.42442083 17.5937004 -5.24690008 0.3287999930C25 8.23308849 4.42442083 18.3192005 -5.97279978 1.180799960 5.67194796 -1.304420830 2.86602545 -2.9244208302 -1.424420830 6.5379734 -3.424420830 3.7320509 -4.424420830 7.17706251 -3.151356460 7.40399837 -2.304420710 6.55706263 -2.077485320! 5.38103771 -4.114420890" 6.0010376 -4.734420780# 6.62103748 -4.114420890$ 5.6025095 -0.5893684630% 6.39956617 -0.5893684030& 4.9229598 1.968188520' 4.52443123 1.277917270( 7.07911491 -0.1970302910) 7.47764349 0.4932410120* 6.39956617 2.360526560+ 5.6025095 2.36052680, 7.94514036 1.302969690- 8.34366894 1.993240950. 9.13175964 3.281773570/ 6.86866093 4.9260110900 8.59751511 4.92601109051             ! " !# "$ #%$&%'&(')(*)+*,+-,.-/.0/10200H967b2b5a-a933-4058-bc59-9542f6854159H967b2b5a-a933-4058-bc59-9542f6854159ڷ=qHwC<@$ ?5z]YH\Tp.?T??T?(??G? =?z?? =?z??z??z?Tz?T?z? =?(???z@? =high? low?(8y6$M Kn?=A:R Compound100g9nM@B gp?gpM:$11@Y?^xGd `x?9=@xd `?ÀP _`@$AuhMKo6d̓撅@-`?7-`l?r`?c7?(.xY? z?P? zxY'r-`-`-``@ a@?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?P?z?P??z?R??P??z?P?z?z??z?z??z?z?P?R?z?z?P?zno?׮yes?(8C  HggzzۅzzۅRzQzRzzz-?Q+?ҏ\ 8GzBϫ/L ???% 2C9 pKi?*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?@PPB90 category?jhERG pIC50?5logP?$ logS?d SڌFФXlz?=?Ц?=?e?^??c` ?%`?- ?˙@??a`?a?΅?a?a`?$q??cz@?Y{ ??`@?c x%U@ȀV]yy ??1?1low?Ehigh? medium?H very high?H 8¸2@fehK??Q?5?Q?@?j@? ?RqY ?j@?lH ?ٰ" Wt??+.`HG?+.`?? ??j@?j@?G? @6?ح-M˔d6j?*D??*D??ċ?ȝ?8œ?Ž?8œ?ʔX?H ?{?@?(8?(?@?ƥ\?ȝ?ċ??Ž?p@ ?=pIpO솗X^CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)CC3=CC=CS3 OSA$bf3c1b42-f2b1-4c0b-8128-c3f8c7a40b8c49C1 4.2689867 -0.114420883 15.7054996 -4.25960016 8.541000370N2 5.13501215 0.385579109 15.7757998 -4.30380011 7.195799830C3 4.2689867 -1.11442089 14.5483999 -3.62759995 9.197600360O4 3.40296125 0.385579109 16.5949993 -4.74590015 9.212499620C5 3.40296125 -1.61442089 13.6351004 -4.39650011 9.897100450C6 5.13501215 -1.6144208914.3694 -2.24530005 9.105600360C7 3.40296125 -2.61442089 12.5466995 -3.78670001 10.52019980O8 2.53693581 -1.11442089 13.8219004 -5.75180006 9.985500340C9 5.13501215 -2.61442089 13.2733002 -1.61459994 9.692399980 C10 4.2689867 -3.11442089 12.3734999 -2.4147999310.43190 C11 6.0010376 -3.11442089 13.1282997 -0.0921000019 9.669699670 O12 4.2689867 -4.11442089 11.2758999 -1.86810005 11.03699970 C13 6.86706257 -2.61442089 14.2279997 0.537699997 10.52690030 C14 6.0010376 -4.11442089 13.2529001 0.41049999 8.229999540C15 6.0010376 -0.114420883 14.6037998 -3.98140001 6.367499830C16 5.13501215 1.38557911 17.0280991 -4.66989994 6.516900060C17 6.86706257 0.385579109 14.3923998 -5.11679983 5.360499860C18 6.0010376 1.88557911 16.7264996 -5.77960014 5.504199980N19 6.86706257 1.38557911 15.6371002 -5.34310007 4.613900180C20 7.73308802 1.8855791115.4291 -6.303899773.52230C21 7.73308802 2.88557911 16.3726997 -5.98990011 2.39000010S22 6.92407131 3.47336435 15.9660997 -5.04430008 0.963900030C23 8.54210472 3.47336435 17.6457996 -6.38170004 2.319000010C24 7.23308802 4.42442083 17.5937004 -5.24690008 0.3287999930C25 8.23308849 4.42442083 18.3192005 -5.97279978 1.180799960 5.67194796 -1.304420830 2.86602545 -2.9244208302 -1.424420830 6.5379734 -3.424420830 3.7320509 -4.424420830 7.17706251 -3.151356460 7.40399837 -2.304420710 6.55706263 -2.077485320! 5.38103771 -4.114420890" 6.0010376 -4.734420780# 6.62103748 -4.114420890$ 5.6025095 -0.5893684630% 6.39956617 -0.5893684030& 4.9229598 1.968188520' 4.52443123 1.277917270( 7.07911491 -0.1970302910) 7.47764349 0.4932410120* 6.39956617 2.360526560+ 5.6025095 2.36052680, 7.94514036 1.302969690- 8.34366894 1.993240950. 9.13175964 3.281773570/ 6.86866093 4.9260110900 8.59751511 4.92601109051               ! " #$%&'()*+,-./0 (OSA$bf3c1b42-f2b1-4c0b-8128-c3f8c7a40b8c49C1 4.2689867 -0.114420883 15.7054996 -4.25960016 8.541000370N2 5.13501215 0.385579109 15.7757998 -4.30380011 7.195799830C3 4.2689867 -1.11442089 14.5483999 -3.62759995 9.197600360O4 3.40296125 0.385579109 16.5949993 -4.74590015 9.212499620C5 3.40296125 -1.61442089 13.6351004 -4.39650011 9.897100450C6 5.13501215 -1.6144208914.3694 -2.24530005 9.105600360C7 3.40296125 -2.61442089 12.5466995 -3.78670001 10.52019980O8 2.53693581 -1.11442089 13.8219004 -5.75180006 9.985500340C9 5.13501215 -2.61442089 13.2733002 -1.61459994 9.692399980 C10 4.2689867 -3.11442089 12.3734999 -2.4147999310.43190 C11 6.0010376 -3.11442089 13.1282997 -0.0921000019 9.669699670 O12 4.2689867 -4.11442089 11.2758999 -1.86810005 11.03699970 C13 6.86706257 -2.61442089 14.2279997 0.537699997 10.52690030 C14 6.0010376 -4.11442089 13.2529001 0.41049999 8.229999540C15 6.0010376 -0.114420883 14.6037998 -3.98140001 6.367499830C16 5.13501215 1.38557911 17.0280991 -4.66989994 6.516900060C17 6.86706257 0.385579109 14.3923998 -5.11679983 5.360499860C18 6.0010376 1.88557911 16.7264996 -5.77960014 5.504199980N19 6.86706257 1.38557911 15.6371002 -5.34310007 4.613900180C20 7.73308802 1.8855791115.4291 -6.303899773.52230C21 7.73308802 2.88557911 16.3726997 -5.98990011 2.39000010S22 6.92407131 3.47336435 15.9660997 -5.04430008 0.963900030C23 8.54210472 3.47336435 17.6457996 -6.38170004 2.319000010C24 7.23308802 4.42442083 17.5937004 -5.24690008 0.3287999930C25 8.23308849 4.42442083 18.3192005 -5.97279978 1.180799960 5.67194796 -1.304420830 2.86602545 -2.9244208302 -1.424420830 6.5379734 -3.424420830 3.7320509 -4.424420830 7.17706251 -3.151356460 7.40399837 -2.304420710 6.55706263 -2.077485320! 5.38103771 -4.114420890" 6.0010376 -4.734420780# 6.62103748 -4.114420890$ 5.6025095 -0.5893684630% 6.39956617 -0.5893684030& 4.9229598 1.968188520' 4.52443123 1.277917270( 7.07911491 -0.1970302910) 7.47764349 0.4932410120* 6.39956617 2.360526560+ 5.6025095 2.36052680, 7.94514036 1.302969690- 8.34366894 1.993240950. 9.13175964 3.281773570/ 6.86866093 4.9260110900 8.59751511 4.92601109051             ! " !# "$ #%$&%'&(')(*)+*,+-,.-/.0/10200H9d7d0b85-c3fb-4436-9128-45f2ae1c4f61H9d7d0b85-c3fb-4436-9128-45f2ae1c4f61ڷ=qHwC<@$ ?5z]YH\Tp.?T??T?(??G? =?z?? =?z??z??z?Tz?T?z? =?(???z@? =high? low?(8(G35?=A:R Compound101g9nM@B o?xon ;a@?+@G6@e?I!܀?n䃠HH HHN?6< y@h@`u$AuhMKo6dNLjv@N(`ߵXN@ྼ?IJߵX$ ?*݃?>?vU? ? ?vU? ? @?@ڲ\ߵXߵXߵXW@%o?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?P?z?R?z?R?P?z?n?z?z?n?z?z?P?z?z?Pno?Gyes?\ 8C  Hggzzzz-?Q+?z@8GzBϫ/L ?Ӭ@?<Ȁ?a 2C9 pKi?l*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?hP-gp category?nPPB90 category?`hERG pIC50?N@logP?`logS?D@SڌFФXlz??_??@?f ?B`???kB@?ɯ@??@?@?`?@?@?π`6@?(I?9 ??@?r@\@?Dx%U@ȀV]yy n| n| HڠHڠn| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??N@?"?N@? ?˰`?ߣ?J?˰`?_/?z؎P`?ʸ?ʸP`?ʸ?ʸ?t@?ܾ@?˰`?˰`?˰`{t?bq ?ح-M˔d6jG`?O?EH?O?EH5?EH?EH5?`r `?0?0`?0?0?`(?O?EH?90?EH?`@A?=pIpO솗XfCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)C(=O)C3=CC=CO3 OSA$cda94664-9755-47f7-97c0-075ce4d95b7648C1 4.2689867 -0.114420883 15.8071003 -4.2796998 8.555899620N2 5.13501215 0.385579109 15.9580002 -4.226799967.21770C3 4.2689867 -1.11442089 14.6290998 -3.66230011 9.18920040O4 3.40296125 0.385579109 16.6408005 -4.84130001 9.240200040C5 3.40296125 -1.6144208913.6938 -4.44659996 9.840399740C6 5.13501215 -1.61442089 14.4532003 -2.27810001 9.123600010C7 3.40296125 -2.61442089 12.5855999 -3.8506999 10.44200040O8 2.53693581 -1.11442089 13.8774004 -5.80380011 9.903300290C9 5.13501215 -2.61442089 13.3387003 -1.66050005 9.689299580 C10 4.2689867 -3.11442089 12.4153996 -2.47679996 10.38010030 C11 6.0010376 -3.11442089 13.1946001 -0.137700006 9.697400090 O12 4.2689867 -4.11442089 11.2987003 -1.94369996 10.96189980 C13 6.86706257 -2.61442089 14.28979970.4736 10.57339950 C14 6.0010376 -4.11442089 13.3273001 0.394800007 8.269200330C15 6.0010376 -0.114420883 15.1209002 -3.33299994 6.405300140C16 5.13501215 1.38557911 16.9668999 -5.05749989 6.545300010C17 6.86706257 0.385579109 16.0361004 -2.42459989 5.575099950C18 6.0010376 1.88557911 17.8782005 -4.14550018 5.714799880N19 6.86706257 1.38557911 17.0412006 -3.25929999 4.902200220C20 7.73308802 1.88557911 17.1921005 -3.20650005 3.56380010O21 8.59911346 1.38557911 17.4533005 -2.148499973.02230C22 7.73308802 2.88557911 17.0414009 -4.42399979 2.760400060O23 6.92407131 3.47336435 18.0412006 -5.12090015 2.181699990C24 8.54210472 3.47336435 15.8648996 -5.0545001 2.471899990C25 7.23308802 4.42442083 17.5303001 -6.17320013 1.529600020C26 8.23308849 4.42442083 16.1877003 -6.16970015 1.683099990 5.67194796 -1.304420830 2.86602545 -2.9244208302 -1.424420830 6.5379734 -3.424420830 3.7320509 -4.424420830 7.17706251 -3.151356460 7.40399837 -2.304420710! 6.55706263 -2.077485320" 5.38103771 -4.114420890# 6.0010376 -4.734420780$ 6.62103748 -4.114420890% 5.6025095 -0.5893684630& 6.39956617 -0.5893684030' 4.9229598 1.968188520( 4.52443123 1.277917270) 7.07911491 -0.1970302910* 7.47764349 0.4932410120+ 6.39956617 2.360526560, 5.6025095 2.36052680- 9.13175964 3.281773570. 6.86866093 4.926011090/ 8.59751511 4.92601109050              ! " # $%&'()*+,-./ OSA$cda94664-9755-47f7-97c0-075ce4d95b7648C1 4.2689867 -0.114420883 15.8071003 -4.2796998 8.555899620N2 5.13501215 0.385579109 15.9580002 -4.226799967.21770C3 4.2689867 -1.11442089 14.6290998 -3.66230011 9.18920040O4 3.40296125 0.385579109 16.6408005 -4.84130001 9.240200040C5 3.40296125 -1.6144208913.6938 -4.44659996 9.840399740C6 5.13501215 -1.61442089 14.4532003 -2.27810001 9.123600010C7 3.40296125 -2.61442089 12.5855999 -3.8506999 10.44200040O8 2.53693581 -1.11442089 13.8774004 -5.80380011 9.903300290C9 5.13501215 -2.61442089 13.3387003 -1.66050005 9.689299580 C10 4.2689867 -3.11442089 12.4153996 -2.47679996 10.38010030 C11 6.0010376 -3.11442089 13.1946001 -0.137700006 9.697400090 O12 4.2689867 -4.11442089 11.2987003 -1.94369996 10.96189980 C13 6.86706257 -2.61442089 14.28979970.4736 10.57339950 C14 6.0010376 -4.11442089 13.3273001 0.394800007 8.269200330C15 6.0010376 -0.114420883 15.1209002 -3.33299994 6.405300140C16 5.13501215 1.38557911 16.9668999 -5.05749989 6.545300010C17 6.86706257 0.385579109 16.0361004 -2.42459989 5.575099950C18 6.0010376 1.88557911 17.8782005 -4.14550018 5.714799880N19 6.86706257 1.38557911 17.0412006 -3.25929999 4.902200220C20 7.73308802 1.88557911 17.1921005 -3.20650005 3.56380010O21 8.59911346 1.38557911 17.4533005 -2.148499973.02230C22 7.73308802 2.88557911 17.0414009 -4.42399979 2.760400060O23 6.92407131 3.47336435 18.0412006 -5.12090015 2.181699990C24 8.54210472 3.47336435 15.8648996 -5.0545001 2.471899990C25 7.23308802 4.42442083 17.5303001 -6.17320013 1.529600020C26 8.23308849 4.42442083 16.1877003 -6.16970015 1.683099990 5.67194796 -1.304420830 2.86602545 -2.9244208302 -1.424420830 6.5379734 -3.424420830 3.7320509 -4.424420830 7.17706251 -3.151356460 7.40399837 -2.304420710! 6.55706263 -2.077485320" 5.38103771 -4.114420890# 6.0010376 -4.734420780$ 6.62103748 -4.114420890% 5.6025095 -0.5893684630& 6.39956617 -0.5893684030' 4.9229598 1.968188520( 4.52443123 1.277917270) 7.07911491 -0.1970302910* 7.47764349 0.4932410120+ 6.39956617 2.360526560, 5.6025095 2.36052680- 9.13175964 3.281773570. 6.86866093 4.926011090/ 8.59751511 4.92601109050            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/100H0f262f57-a81a-4d5e-b0c0-9e9960606ec3H0f262f57-a81a-4d5e-b0c0-9e9960606ec3ڷ=qHwC<@z?5z]YH\Tp.? =?? =?(??? =?? =?Qz?R?R?R?R?R?R?Qz?????high?޸Qlow?8U=E8',?=A:R Compound102g9nM@B H?HrU`B \?2`? {݀;`?Jʀ@@`M s =a@@?b$AuhMKo6d#Q`#Q˨@Ł u ?'˨@(?Rz?R?z?z?z?z?R?z?z?R?R?z?z?Rno?yes?8C  Hgg?z?z?zzzHzH =(?z?z?z?z?z-?ff`+?8GzBϫ/L ?k?Eb?ѝF 2C9 pKi?C@*2D6 affinity category?BBB category?E0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?P-gp category?홙PPB90 category?-hERG pIC50?`logP?|logS?LSڌFФXlz?\?F{@?\?I?WP??-$?1?*`?n ! ?S`? ??X?=@?z@@!?8x%U@ȀV]yy ????1low?Ehigh? medium?H very high?H 8¸2@fehK???~@??$?wE??g@7?wE?Ζ`7?@Dx$?@8`?@?P ?L@Vb?ح-M˔d6j?U`߀?U`??Ƙ???Ƙ?X`o?:???P??W@m?=pIpO솗XPCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCS[C@@H]2C OSA$b4c717da-81ea-4956-95c0-05ba1a37fa7838C1 4.2689867 1.30378318 15.6941996 -4.30420017 8.556799890N2 5.13501215 1.80378318 15.6478996 -4.58970022 7.240399840C3 4.2689867 0.303783208 14.5402002 -3.66580009 9.212900160O4 3.40296125 1.80378318 16.6865997 -4.57819986 9.20380020C5 3.40296125 -0.196216792 13.5691004 -4.43760014 9.825499530C6 5.13501215 -0.196216792 14.4233999 -2.2737999 9.208100320C7 3.40296125 -1.19621682 12.4841995 -3.82220006 10.44919970O8 2.53693581 0.303783208 13.6948004 -5.80280018 9.828700070C9 5.13501215 -1.19621682 13.3332005 -1.63499999 9.79689980 C10 4.2689867 -1.69621682 12.3725996 -2.44109988 10.44789980 C11 6.0010376 -1.69621682 13.2536001 -0.109300002 9.871999740 O12 4.2689867 -2.69621682 11.2764997 -1.88709998 11.04889970 C13 6.86706257 -1.1962168214.408 0.42019999 10.72529980 C14 6.0010376 -2.69621682 13.3512001 0.476500005 8.462100030C15 6.04855728 1.39704657 14.3936996 -4.57569981 6.472499850C16 5.23954058 2.79830503 16.8409004 -4.93020016.46840S17 6.71768808 2.14019132 14.8601999 -5.14699984 4.791600230C18 6.25646925 0.41889897 13.8225002 -3.15759993 6.412799840C19 6.21768808 3.00621676 16.4563007 -5.90460014 5.320600030 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650 4.61954069 2.798305030! 5.65001774 0.2899935540" 6.38537455 -0.1875525120# 6.86292076 0.5478043560$ 6.78408623 3.258393530% 6.0260973 3.59587169039                  !"#$%  OSA$b4c717da-81ea-4956-95c0-05ba1a37fa7838C1 4.2689867 1.30378318 15.6941996 -4.30420017 8.556799890N2 5.13501215 1.80378318 15.6478996 -4.58970022 7.240399840C3 4.2689867 0.303783208 14.5402002 -3.66580009 9.212900160O4 3.40296125 1.80378318 16.6865997 -4.57819986 9.20380020C5 3.40296125 -0.196216792 13.5691004 -4.43760014 9.825499530C6 5.13501215 -0.196216792 14.4233999 -2.2737999 9.208100320C7 3.40296125 -1.19621682 12.4841995 -3.82220006 10.44919970O8 2.53693581 0.303783208 13.6948004 -5.80280018 9.828700070C9 5.13501215 -1.19621682 13.3332005 -1.63499999 9.79689980 C10 4.2689867 -1.69621682 12.3725996 -2.44109988 10.44789980 C11 6.0010376 -1.69621682 13.2536001 -0.109300002 9.871999740 O12 4.2689867 -2.69621682 11.2764997 -1.88709998 11.04889970 C13 6.86706257 -1.1962168214.408 0.42019999 10.72529980 C14 6.0010376 -2.69621682 13.3512001 0.476500005 8.462100030C15 6.04855728 1.39704657 14.3936996 -4.57569981 6.472499850C16 5.23954058 2.79830503 16.8409004 -4.93020016.46840S17 6.71768808 2.14019132 14.8601999 -5.14699984 4.791600230C18 6.25646925 0.41889897 13.8225002 -3.15759993 6.412799840C19 6.21768808 3.00621676 16.4563007 -5.90460014 5.320600030 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650 4.61954069 2.798305030! 5.65001774 0.2899935540" 6.38537455 -0.1875525120# 6.86292076 0.5478043560$ 6.78408623 3.258393530% 6.0260973 3.59587169039                   !!""##$$%%&00Hde210ae6-df3a-45e6-a8b7-bc81497f4fdcHde210ae6-df3a-45e6-a8b7-bc81497f4fdcڷ=qHwC<@^@?5z]YH\Tp.??R??z?녀?R?R?R?R?녀Q =?R?z?z?z?zhigh? =low?z@8iy!HL~ej?=A:R Compound103g9nM@B H?HrU`B \?2`? {݀;`?Jʀ@@`M s =a@@?b$AuhMKo6d#Q`#Q˨@Ł u ?'˨@(?Rz?R?z?z?z?z?R?z?z?R?R?z?z?Rno?yes?8C  Hgg?z?z?zzzHzH =(?z?z?z?z?z-?ff`+?8GzBϫ/L ?C ?8?ˁ 2C9 pKi?C@*2D6 affinity category?BBB category?E0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?ѪkP-gp category?홙PPB90 category?-hERG pIC50?`logP?|logS?LSڌFФXlz?\?F{@?\?I?WP??-$?1?*`?n ! ?S`? ??X?=@?z@@!?8x%U@ȀV]yy ????1low?Ehigh? medium?H very high?H 8¸2@fehK???~@??$?wE??g@7?wE?Ζ`7?@Dx$?@8`?@?P ?L@Vb?ح-M˔d6j?U`߀?U`??Ƙ???Ƙ?X`o?:???P??W@m?=pIpO솗XNCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCS[C@H]2C OSA$a44b2d40-b4cf-4a37-bd2e-5dcb9998ef8c38C1 4.2689867 1.30378318 15.8606997 -4.29449987 8.545900340N2 5.13501215 1.80378318 16.0774002 -4.14799976 7.223700050C3 4.2689867 0.303783208 14.6801996 -3.67459989 9.171699520O4 3.40296125 1.80378318 16.6368999 -4.94269991 9.220999720C5 3.40296125 -0.196216792 13.7551003 -4.45340014 9.843999860C6 5.13501215 -0.196216792 14.4912004 -2.29380012 9.077599530C7 3.40296125 -1.19621682 12.6444998 -3.85500002 10.43830010O8 2.53693581 0.303783208 13.9516001 -5.80719995 9.934800150C9 5.13501215 -1.1962168213.3736 -1.67449999 9.635499950 C10 4.2689867 -1.69621682 12.4612999 -2.48440003 10.34819980 C11 6.0010376 -1.69621682 13.2153997 -0.153300002 9.611900330 O12 4.2689867 -2.69621682 11.3424997 -1.94920003 10.92389970 C13 6.86706257 -1.19621682 14.2979002 0.485599995 10.48429970 C14 6.0010376 -2.69621682 13.3549004 0.351700008 8.174400330C15 6.04855728 1.39704657 15.1100998 -3.49020004 6.332499980C16 5.23954058 2.79830503 17.2940006 -4.62559986 6.56979990S17 6.71768808 2.14019132 15.8212004 -3.66420007 4.649199960C18 6.25646925 0.41889897 13.7524004 -4.19129992 6.411200050C19 6.21768808 3.00621676 16.9710007 -5.0321002 5.105199810 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650 4.61954069 2.798305030! 5.65001774 0.2899935540" 6.38537455 -0.1875525120# 6.86292076 0.5478043560$ 6.78408623 3.258393530% 6.0260973 3.59587169039                  !"#$%  OSA$a44b2d40-b4cf-4a37-bd2e-5dcb9998ef8c38C1 4.2689867 1.30378318 15.8606997 -4.29449987 8.545900340N2 5.13501215 1.80378318 16.0774002 -4.14799976 7.223700050C3 4.2689867 0.303783208 14.6801996 -3.67459989 9.171699520O4 3.40296125 1.80378318 16.6368999 -4.94269991 9.220999720C5 3.40296125 -0.196216792 13.7551003 -4.45340014 9.843999860C6 5.13501215 -0.196216792 14.4912004 -2.29380012 9.077599530C7 3.40296125 -1.19621682 12.6444998 -3.85500002 10.43830010O8 2.53693581 0.303783208 13.9516001 -5.80719995 9.934800150C9 5.13501215 -1.1962168213.3736 -1.67449999 9.635499950 C10 4.2689867 -1.69621682 12.4612999 -2.48440003 10.34819980 C11 6.0010376 -1.69621682 13.2153997 -0.153300002 9.611900330 O12 4.2689867 -2.69621682 11.3424997 -1.94920003 10.92389970 C13 6.86706257 -1.19621682 14.2979002 0.485599995 10.48429970 C14 6.0010376 -2.69621682 13.3549004 0.351700008 8.174400330C15 6.04855728 1.39704657 15.1100998 -3.49020004 6.332499980C16 5.23954058 2.79830503 17.2940006 -4.62559986 6.56979990S17 6.71768808 2.14019132 15.8212004 -3.66420007 4.649199960C18 6.25646925 0.41889897 13.7524004 -4.19129992 6.411200050C19 6.21768808 3.00621676 16.9710007 -5.0321002 5.105199810 5.67194796 0.1137832110 2.86602545 -1.5062168802-0.006216793320 6.5379734 -2.006216760 3.7320509 -3.006216760 7.17706251 -1.733152510 7.40399837 -0.88621670 6.55706263 -0.6592811350 5.38103771 -2.696216820 6.0010376 -3.316216710 6.62103748 -2.696216820 5.56672668 1.006867890 5.17473269 3.414908650 4.61954069 2.798305030! 5.65001774 0.2899935540" 6.38537455 -0.1875525120# 6.86292076 0.5478043560$ 6.78408623 3.258393530% 6.0260973 3.59587169039                   !!""##$$%%&00Hedcfca47-a11f-425b-8e9a-3a0465e50ae4Hedcfca47-a11f-425b-8e9a-3a0465e50ae4ڷ=qHwC<@%`?5z]YH\Tp.??R??z?녀?R?R?R?R?녀Q =?R?z?z?z?zhigh? =low?z@8D4J=w,{#1?=A:R Compound104g9nM@B X*8, qV?]4`oa0 R`p@ؒʄ: : 5i~i$j@$~iūHR ?]$AuhMKo6d1GF@@?r`}$?_S@?Gˠ ҩ  kk)@?.L @ke?)`8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(????R??R?R? =?R?R? =?z?z? =?R?R?R?R?z?R?z?R?R?z?no? yes?(8C  HggQRQQQ = =QQQQQQ-?\)+?z@8GzBϫ/L ? @? ?+` 2C9 pKi? *2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?ƨPPB90 category?lhERG pIC50?w9logP?logS?tSڌFФXlz?`?q@? ?HؠM?̳9 ?Q`?@?(V ?? ??O`? @? @?h? / ???? / |@Z(@?ɏ@x%U@ȀV]yy ?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??cz?㯭?o?*/`iH@??^`"@?k?v`u?0`?k? ?V?V?8?k?k??k?k? n%П@@c}?ح-M˔d6j??ϭ?ҩh?`??pv@?pv?pv@??z?Ô?n?n???????hp`@L4?=pIpO솗XjCCN(C(=O)C1=C(O)C=C(O)C(=C1)C(C)C)C2=CC=C(C=C2)C(O)=O OSA$c01b8c04-669a-4e56-afb2-9cac4a3ea80446C1 4.2689867 -0.654999971 15.7596998 -4.23710012 8.590900420N2 5.13501215 -0.155000001 15.9055996 -4.1638999 7.252900120C3 4.2689867 -1.65499997 14.5897999 -3.62059999 9.238699910O4 3.40296125 -0.155000001 16.5916004 -4.81640005 9.262399670C5 3.40296125 -2.15499997 13.6289997 -4.41029978 9.844499590C6 5.13501215 -2.1549999714.4473 -2.23090005 9.233200070C7 3.40296125 -3.15499997 12.5284004 -3.8153998910.46070O8 2.53693581 -1.65499997 13.7798996 -5.7729001 9.848600390C9 5.13501215 -3.15499997 13.3410997 -1.61249995 9.81420040 C10 4.2689867 -3.65499997 12.3912001 -2.43639994 10.45849990 C11 6.0010376 -3.65499997 13.2327995 -0.0886000022 9.888799670 O12 4.2689867 -4.65500021 11.2807999 -1.90279996 11.05179980 C13 6.0010376 -4.65500021 14.3695002 0.461800009 10.75230030 C14 6.86706257 -3.15499997 13.3318996 0.499300003 8.479800220C15 5.13501215 0.845000029 15.2017002 -3.20560002 6.526800160C16 6.0010376 -0.654999971 16.8043003 -5.09210014 6.562300210C17 6.0010376 1.34500003 15.8134003 -2.00160003 6.190899850C18 4.2689867 1.34500003 13.8902998 -3.45689988 6.134399890C19 6.86706257 -0.155000001 16.2143002 -5.45270014 5.197400090C20 6.0010376 2.34500003 15.1211004 -1.05260003 5.473700050C21 4.2689867 2.34500003 13.1921997 -2.51270008 5.416600230C22 5.13501215 2.84500003 13.8016005 -1.29939997 5.082600120C23 5.13501215 3.84500003 13.0565004 -0.28490001 4.314599990O24 4.2689867 4.34499979 13.6842003 0.824699998 3.878000020O25 6.0010376 4.34499979 11.8767004 -0.449499995 4.075300220 5.67194796 -1.844999910 2.86602545 -3.4649999102 -1.965000030 6.5379734 -3.964999910 3.7320509 -4.965000150 5.38103771 -4.655000210 6.0010376 -5.27500010 6.62103748 -4.655000210! 7.17706251 -3.691935540" 7.40399837 -2.844999790# 6.55706263 -2.61806440$ 5.6025095 -1.129947540% 6.39956617 -1.129947420& 6.5379734 1.034999970' 3.7320509 1.034999970( 7.17706251 -0.6919357180) 7.40399837 0.1550001060* 6.55706263 0.3819356860+ 6.5379734 2.654999970, 3.7320509 2.654999970- 6.0010376 4.96500015047               ! " #$%&'()*+,-  OSA$c01b8c04-669a-4e56-afb2-9cac4a3ea80446C1 4.2689867 -0.654999971 15.7596998 -4.23710012 8.590900420N2 5.13501215 -0.155000001 15.9055996 -4.1638999 7.252900120C3 4.2689867 -1.65499997 14.5897999 -3.62059999 9.238699910O4 3.40296125 -0.155000001 16.5916004 -4.81640005 9.262399670C5 3.40296125 -2.15499997 13.6289997 -4.41029978 9.844499590C6 5.13501215 -2.1549999714.4473 -2.23090005 9.233200070C7 3.40296125 -3.15499997 12.5284004 -3.8153998910.46070O8 2.53693581 -1.65499997 13.7798996 -5.7729001 9.848600390C9 5.13501215 -3.15499997 13.3410997 -1.61249995 9.81420040 C10 4.2689867 -3.65499997 12.3912001 -2.43639994 10.45849990 C11 6.0010376 -3.65499997 13.2327995 -0.0886000022 9.888799670 O12 4.2689867 -4.65500021 11.2807999 -1.90279996 11.05179980 C13 6.0010376 -4.65500021 14.3695002 0.461800009 10.75230030 C14 6.86706257 -3.15499997 13.3318996 0.499300003 8.479800220C15 5.13501215 0.845000029 15.2017002 -3.20560002 6.526800160C16 6.0010376 -0.654999971 16.8043003 -5.09210014 6.562300210C17 6.0010376 1.34500003 15.8134003 -2.00160003 6.190899850C18 4.2689867 1.34500003 13.8902998 -3.45689988 6.134399890C19 6.86706257 -0.155000001 16.2143002 -5.45270014 5.197400090C20 6.0010376 2.34500003 15.1211004 -1.05260003 5.473700050C21 4.2689867 2.34500003 13.1921997 -2.51270008 5.416600230C22 5.13501215 2.84500003 13.8016005 -1.29939997 5.082600120C23 5.13501215 3.84500003 13.0565004 -0.28490001 4.314599990O24 4.2689867 4.34499979 13.6842003 0.824699998 3.878000020O25 6.0010376 4.34499979 11.8767004 -0.449499995 4.075300220 5.67194796 -1.844999910 2.86602545 -3.4649999102 -1.965000030 6.5379734 -3.964999910 3.7320509 -4.965000150 5.38103771 -4.655000210 6.0010376 -5.27500010 6.62103748 -4.655000210! 7.17706251 -3.691935540" 7.40399837 -2.844999790# 6.55706263 -2.61806440$ 5.6025095 -1.129947540% 6.39956617 -1.129947420& 6.5379734 1.034999970' 3.7320509 1.034999970( 7.17706251 -0.6919357180) 7.40399837 0.1550001060* 6.55706263 0.3819356860+ 6.5379734 2.654999970, 3.7320509 2.654999970- 6.0010376 4.96500015047              ! !" "# #$$%%&&''(())**++,,--.00Hf61fc9d5-edc7-497d-92de-60380f37070eHf61fc9d5-edc7-497d-92de-60380f37070eڷ=qHwC<@b@?5z]YH\Tp.?z? =?R???(z?(?(z?33??z?z?z?33?(??33??(?(?z?zhigh?z@low? =8jAy]{-?=A:R Compound105g9nM@B u%?/u%Ba L,`?qr] ?o͜| ?T 9 P 9 m< ?m y m< @$AuhMKo6du4 1@u4 +/@?E@,@?3!·?C5??P@? ?P@?$$r `?N $$@?8d+@]/{?ݝ?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?R?z?z?z?z?T?z?z?Tz?z?z?z?z?z?z?z?z?z?z?T?z?zno?z@yes?`8C  Hggz@ QQ-?Q+?z@8GzBϫ/L ?rb? ˠ?} 2C9 pKi?r@*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?[;P-gp category?xPPB90 category?9XhERG pIC50?logP?@logS?_aSڌFФXlz?oT@?-@?oT@?[??! ?;h? `??̣j?@?%?8ـ?0 ?8ـ?%?֙@?X`?8?y1@?8?X`@Ǡ?F`x%U@ȀV]yy ?1?1?-t?1?-t?-t?1low?Ehigh? medium?H very high?H 8¸2@fehK??#?] ?#?p?K ?v?]`?K ?uU:?@pzJ?1r`?@??M^??@?%?g?g?ɬG>?g?g@?ح-M˔d6j????܌??܌?U???D?H?h?h?<?h?h??????@?=pIpO솗XfCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)C3=CC=C(O)C=C3OSA$ad3af9cb-523d-41ed-9a1f-e6d65dbc78bc50C1 4.2689867 0.0949999988 15.7600002 -4.29460001 8.534899710N2 5.13501215 0.595000029 15.9414997 -4.16629982 7.205500130C3 4.2689867 -0.904999971 14.5956001 -3.66709995 9.183199880O4 3.40296125 0.595000029 16.5547009 -4.93249989 9.198300360C5 3.40296125 -1.40499997 13.6740999 -4.44099998 9.865900040C6 5.13501215 -1.40499997 14.4181995 -2.28399992 9.099800110C7 3.40296125 -2.40499997 12.5788002 -3.8355999 10.48130040O8 2.53693581 -0.904999971 13.8591995 -5.79699993 9.945899960C9 5.13501215 -2.40499997 13.3156996 -1.65750003 9.67899990 C10 4.2689867 -2.9049999712.4073 -2.4628999210.40170 C11 6.0010376 -2.90499997 13.1716003-0.1347 9.666600230 O12 4.2689867 -3.90499997 11.3029003 -1.92050004 10.99839970 C13 6.86706257 -2.40499997 14.2726002 0.488799989 10.52659990 C14 6.0010376 -3.90499997 13.2950001 0.377400011 8.230099680C15 6.0010376 0.0949999988 14.8559999 -3.68339992 6.338500020C16 5.13501215 1.59500003 17.2322998 -4.4994998 6.584300040C17 6.86706257 0.595000029 14.6885996 -4.66639996 5.175000190C18 6.0010376 2.09500003 16.9764996 -5.45219994 5.411600110N19 6.86706257 1.59500003 15.9826002 -4.85230017 4.505000110C20 7.73308802 2.09500003 15.8393002 -5.61359978 3.339600090C21 8.59911346 1.59500003 16.9407005 -5.85839987 2.529999970C22 7.73308802 3.0950000314.5969 -6.12949991 2.995300050C23 9.46513939 2.09500003 16.7982998 -6.61030006 1.380200030C24 8.59911346 3.59500003 14.4565001 -6.88110018 1.845199940C25 9.46513939 3.09500003 15.5558996 -7.12080002 1.034199950O26 10.3311644 3.59500003 15.4167004 -7.8611002 -0.09809999910 5.67194796 -1.094999910 2.86602545 -2.7149999102 -1.215000030 6.5379734 -3.214999910 3.7320509 -4.215000150 7.17706251 -2.941935540 7.40399837 -2.094999790! 6.55706263 -1.868064280" 5.38103771 -3.904999970# 6.0010376 -4.52500010$ 6.62103748 -3.904999970% 5.6025095 -0.3799476030& 6.39956617 -0.3799474840' 4.9229598 2.177609440( 4.52443123 1.487338190) 7.07911491 0.0123906340* 7.47764349 0.7026619320+ 6.39956617 2.569947480, 5.6025095 2.569947720- 8.59911346 0.9750000240. 7.19615221 3.404999970/ 10.0020752 1.7849999700 8.59911346 4.2150001501 10.3311644 4.21500015052              ! " # $%&'()*+,-./01 OSA$ad3af9cb-523d-41ed-9a1f-e6d65dbc78bc50C1 4.2689867 0.0949999988 15.7600002 -4.29460001 8.534899710N2 5.13501215 0.595000029 15.9414997 -4.16629982 7.205500130C3 4.2689867 -0.904999971 14.5956001 -3.66709995 9.183199880O4 3.40296125 0.595000029 16.5547009 -4.93249989 9.198300360C5 3.40296125 -1.40499997 13.6740999 -4.44099998 9.865900040C6 5.13501215 -1.40499997 14.4181995 -2.28399992 9.099800110C7 3.40296125 -2.40499997 12.5788002 -3.8355999 10.48130040O8 2.53693581 -0.904999971 13.8591995 -5.79699993 9.945899960C9 5.13501215 -2.40499997 13.3156996 -1.65750003 9.67899990 C10 4.2689867 -2.9049999712.4073 -2.4628999210.40170 C11 6.0010376 -2.90499997 13.1716003-0.1347 9.666600230 O12 4.2689867 -3.90499997 11.3029003 -1.92050004 10.99839970 C13 6.86706257 -2.40499997 14.2726002 0.488799989 10.52659990 C14 6.0010376 -3.90499997 13.2950001 0.377400011 8.230099680C15 6.0010376 0.0949999988 14.8559999 -3.68339992 6.338500020C16 5.13501215 1.59500003 17.2322998 -4.4994998 6.584300040C17 6.86706257 0.595000029 14.6885996 -4.66639996 5.175000190C18 6.0010376 2.09500003 16.9764996 -5.45219994 5.411600110N19 6.86706257 1.59500003 15.9826002 -4.85230017 4.505000110C20 7.73308802 2.09500003 15.8393002 -5.61359978 3.339600090C21 8.59911346 1.59500003 16.9407005 -5.85839987 2.529999970C22 7.73308802 3.0950000314.5969 -6.12949991 2.995300050C23 9.46513939 2.09500003 16.7982998 -6.61030006 1.380200030C24 8.59911346 3.59500003 14.4565001 -6.88110018 1.845199940C25 9.46513939 3.09500003 15.5558996 -7.12080002 1.034199950O26 10.3311644 3.59500003 15.4167004 -7.8611002 -0.09809999910 5.67194796 -1.094999910 2.86602545 -2.7149999102 -1.215000030 6.5379734 -3.214999910 3.7320509 -4.215000150 7.17706251 -2.941935540 7.40399837 -2.094999790! 6.55706263 -1.868064280" 5.38103771 -3.904999970# 6.0010376 -4.52500010$ 6.62103748 -3.904999970% 5.6025095 -0.3799476030& 6.39956617 -0.3799474840' 4.9229598 2.177609440( 4.52443123 1.487338190) 7.07911491 0.0123906340* 7.47764349 0.7026619320+ 6.39956617 2.569947480, 5.6025095 2.569947720- 8.59911346 0.9750000240. 7.19615221 3.404999970/ 10.0020752 1.7849999700 8.59911346 4.2150001501 10.3311644 4.21500015052            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/1021300Hfedd96ff-823d-42b2-aca2-a88990a2a49fHfedd96ff-823d-42b2-aca2-a88990a2a49fڷ=qHwC<@=?5z]YH\Tp.??z??У?θQ??(R?G?G?z??z?z?z?z?z?У?G?G?G?G?Ghigh?Glow?=p8IVMP9K"?=A:R Compound106g9nM@B ?A(?O?A(:2+@k @ pyd?U mI?Ï mI ?]@?+?P);@zzg`?b$AuhMKo6d `t `ytK ?o `?NJ ``?x@?]`oI\?U?j?UoI\zPn iiH ii@a?8d+@]/{?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?T?R?T?T?z?z?z?T?T?T?T?T?z?z?z?z?T?z?z?R?z?zno? yes? =8C  Hgg?zR?zzR@zzz@?z?z?z?zRRR@zz33@zz-?(+?Q8GzBϫ/L ?@?? 2C9 pKi?P*2D6 affinity category?BBB category?ݠ0BBB log([brain]:[blood])?-HIA category?k`"Hyde pKi estimate?Y@P-gp category?@PPB90 category?/hERG pIC50?\ހlogP?P logS?i'SڌFФXlz?y?ЛL`?y?v̀?t?I ?8?-?du@ ?À???/@?2?/@??֠?؍m?@???h??@8?⊢x%U@ȀV]yy ??1??1?1?1?low?Ehigh? medium?H very high?H 8¸2@fehK??6 `?=?6 `?]:@?;?)?+լـ?;?F@ع?,XMe???@?}y?@???4?}W ??k??@[ ?ح-M˔d6j?(?%?(?/??/? ăd??ޘăd?\H??B? ? ?B?@?????P??@E?=pIpO솗XdCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)CCC3=CC=NC=C3OSA$e941d2c2-1f6d-4b95-99e3-2612ce756ee054C1 4.2689867 -0.344999999 15.7153997 -4.29080009 8.547800060N2 5.13501215 0.155000001 15.8438997 -4.27050018 7.206299780C3 4.2689867 -1.34500003 14.5493002 -3.65569997 9.185600280O4 3.40296125 0.155000001 16.5594997 -4.83769989 9.231300350C5 3.40296125 -1.8450000313.6306 -4.42040014 9.882300380C6 5.13501215 -1.84500003 14.3676996 -2.27480006 9.078200340C7 3.40296125 -2.84500003 12.5338001 -3.80769992 10.48760030O8 2.53693581 -1.34500003 13.8198004 -5.77419996 9.985799790C9 5.13501215 -2.84500003 13.2636003 -1.64160001 9.647100450 C10 4.2689867 -3.34500003 12.3579998 -2.43700004 10.38420010 C11 6.0010376 -3.34500003 13.1148005 -0.119800001 9.608099940 O12 4.2689867 -4.34499979 11.2522001 -1.8876999610.97190 C13 6.86706257 -2.84500003 14.2067003 0.521499991 10.46669960 C14 6.0010376 -4.34499979 13.2484999 0.368900001 8.16440010C15 6.0010376 -0.344999999 14.6687002 -4.10400009 6.337699890C16 5.13501215 1.15499997 17.1639004 -4.40810013 6.572299960C17 6.86706257 0.155000001 14.6793003 -5.21799994 5.285600190C18 6.0010376 1.65499997 17.0816994 -5.51079988 5.511300090N19 6.86706257 1.15499997 15.9722004 -5.21640015 4.588300230C20 7.73308802 1.65499997 15.9617996 -6.15420008 3.457700010C21 7.73308802 2.65499997 16.6665993 -5.51590014 2.259000060C22 8.59911346 3.15499997 18.1562004 -5.52839994 2.486900090C23 9.46513939 2.65499997 18.8701992-4.3434 2.57820010C24 8.59911346 4.15500021 18.8444996 -6.72510004 2.615700010C25 10.3311644 3.15499997 20.2353001 -4.39400005 2.787600040C26 9.46513939 4.65500021 20.2105007 -6.69729996 2.823699950N27 10.3311644 4.15500021 20.8579998 -5.55100012 2.899499890 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.94514036 1.072390560/ 8.34366894 1.7626618100 7.52103567 3.2376093901 7.1225071 2.5473380102 9.46513939 2.0350000903 8.06217766 4.4650001504 10.8681002 2.8450000305 9.46513939 5.2750001056             ! " # $ %&'()*+,-./012345 yOSA$e941d2c2-1f6d-4b95-99e3-2612ce756ee054C1 4.2689867 -0.344999999 15.7153997 -4.29080009 8.547800060N2 5.13501215 0.155000001 15.8438997 -4.27050018 7.206299780C3 4.2689867 -1.34500003 14.5493002 -3.65569997 9.185600280O4 3.40296125 0.155000001 16.5594997 -4.83769989 9.231300350C5 3.40296125 -1.8450000313.6306 -4.42040014 9.882300380C6 5.13501215 -1.84500003 14.3676996 -2.27480006 9.078200340C7 3.40296125 -2.84500003 12.5338001 -3.80769992 10.48760030O8 2.53693581 -1.34500003 13.8198004 -5.77419996 9.985799790C9 5.13501215 -2.84500003 13.2636003 -1.64160001 9.647100450 C10 4.2689867 -3.34500003 12.3579998 -2.43700004 10.38420010 C11 6.0010376 -3.34500003 13.1148005 -0.119800001 9.608099940 O12 4.2689867 -4.34499979 11.2522001 -1.8876999610.97190 C13 6.86706257 -2.84500003 14.2067003 0.521499991 10.46669960 C14 6.0010376 -4.34499979 13.2484999 0.368900001 8.16440010C15 6.0010376 -0.344999999 14.6687002 -4.10400009 6.337699890C16 5.13501215 1.15499997 17.1639004 -4.40810013 6.572299960C17 6.86706257 0.155000001 14.6793003 -5.21799994 5.285600190C18 6.0010376 1.65499997 17.0816994 -5.51079988 5.511300090N19 6.86706257 1.15499997 15.9722004 -5.21640015 4.588300230C20 7.73308802 1.65499997 15.9617996 -6.15420008 3.457700010C21 7.73308802 2.65499997 16.6665993 -5.51590014 2.259000060C22 8.59911346 3.15499997 18.1562004 -5.52839994 2.486900090C23 9.46513939 2.65499997 18.8701992-4.3434 2.57820010C24 8.59911346 4.15500021 18.8444996 -6.72510004 2.615700010C25 10.3311644 3.15499997 20.2353001 -4.39400005 2.787600040C26 9.46513939 4.65500021 20.2105007 -6.69729996 2.823699950N27 10.3311644 4.15500021 20.8579998 -5.55100012 2.899499890 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560! 7.40399837 -2.534999850" 6.55706263 -2.308064460# 5.38103771 -4.344999790$ 6.0010376 -4.964999680% 6.62103748 -4.344999790& 5.6025095 -0.81994760' 6.39956617 -0.8199474810( 4.9229598 1.737609390) 4.52443123 1.047338130* 7.07911491 -0.4276093840+ 7.47764349 0.2626619040, 6.39956617 2.129947420- 5.6025095 2.129947660. 7.94514036 1.072390560/ 8.34366894 1.7626618100 7.52103567 3.2376093901 7.1225071 2.5473380102 9.46513939 2.0350000903 8.06217766 4.4650001504 10.8681002 2.8450000305 9.46513939 5.2750001056           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/102132435465700H7fcb2375-3bbb-4c98-9e45-28e2190fc653H7fcb2375-3bbb-4c98-9e45-28e2190fc653ڷ=qHwC<@L?5z]YH\Tp.??R????R?z?z?z?z?z??R?z?z?z?z?z?(??(? =? =?z? =? =high?(low? 8DE$3Fq_K?=A:R Compound107g9nM@B [K?$9[K^D>K?rT5 ?N@L ?ӑ?l1& @}y& @1A?b$AuhMKo6doo@``]?`ん?`?vh?ō4 ?"????"`40@```40@@M?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?P?z?z?z?z?z?z?z?z?P?z?z?P?z?zzzzzno?33@yes?ff`8C  HggRRz@z@z@Rz@z@z@R-?\)+?z@8GzBϫ/L ?b`?n`? 2C9 pKi?,*2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?sP-gp category?G PPB90 category?웥hERG pIC50?䩀logP?ؒlogS?܀SڌFФXlz?`?i?`?@?]? ?!X@? ?-?@\?ZQ?m?݀??݀?m?uW? @?~@?)?~@? @@?Wx%U@ȀV]yy ??1?1?1?-t?-t?1low?Ehigh? medium?H very high?H 8¸2@fehK??2`?Տ`?2`?{?ގ? `?SiG#?ގ?h`7 ?`O`?+ǀ?E??=??E?B`?ގ?ގ?ގB`@Q?ح-M˔d6j? ?`? ?1??1?qE??E?GG?H??? ????0??v ??0@u?=pIpO솗X`CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)C3=NC=CC=N3 OOSA$ab8af4f6-c521-44da-a5d7-a705b5e2d8ed47C1 4.2689867 0.405000001 15.6148005 -4.21530008 8.558600430N2 5.13501215 0.90499997115.6362 -4.30709982 7.214099880C3 4.2689867 -0.595000029 14.4715004 -3.57949996 9.235300060O4 3.40296125 0.904999971 16.5372009 -4.66179991 9.213199620C5 3.40296125 -1.09500003 13.5297003 -4.35179996 9.891799930C6 5.13501215 -1.09500003 14.3346004 -2.18959999 9.205900190C7 3.40296125 -2.09500003 12.4546003 -3.73869991 10.53460030O8 2.53693581 -0.595000029 13.6750002 -5.71479988 9.918800350C9 5.13501215 -2.0950000313.2528 -1.55379999 9.813400270 C10 4.2689867 -2.59500003 12.3233004 -2.3594999310.50840 C11 6.0010376 -2.59500003 13.1536999 -0.0282000005 9.859999660 O12 4.2689867 -3.59500003 11.2372999-1.8082 11.13020040 C13 6.86706257 -2.09500003 14.2898998 0.530700028 10.71879960 C14 6.0010376 -3.59500003 13.2631998 0.533599973 8.440999980C15 6.0010376 0.40500000114.8694 -3.3684001 6.381199840C16 5.13501215 1.90499997 16.4318008-5.3448 6.540900230C17 6.86706257 0.904999971 15.8071003 -2.77950001 5.32170010C18 6.0010376 2.40499997 17.3045998 -4.67390013 5.474800110N19 6.86706257 1.90499997 16.4584999 -3.87240005 4.587299820C20 7.73308802 2.40499997 17.1879997 -3.38490009 3.516999960N21 7.73308802 3.40499997 18.5109997 -3.44679999 3.554300070N22 8.59911346 1.90499997 16.5468006 -2.87199998 2.47709990C23 8.59911346 3.90499997 19.2378998 -2.98979998 2.548099990C24 9.46513939 2.40499997 17.2138996 -2.397599941.43820C25 9.46513939 3.40499997 18.5993004 -2.44180012 1.446799990 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970 6.55706263 -1.558064340! 5.38103771 -3.595000030" 6.0010376 -4.215000150# 6.62103748 -3.595000030$ 5.6025095 -0.06994759290% 6.39956617 -0.06994749610& 4.9229598 2.487609390' 4.52443123 1.797338130( 7.07911491 0.3223905860) 7.47764349 1.012661930* 6.39956617 2.879947420+ 5.6025095 2.879947660, 8.59911346 4.52500010- 10.0020752 2.094999790. 10.0020752 3.71500015049               ! " #$%&'()*+,-.  OSA$ab8af4f6-c521-44da-a5d7-a705b5e2d8ed47C1 4.2689867 0.405000001 15.6148005 -4.21530008 8.558600430N2 5.13501215 0.90499997115.6362 -4.30709982 7.214099880C3 4.2689867 -0.595000029 14.4715004 -3.57949996 9.235300060O4 3.40296125 0.904999971 16.5372009 -4.66179991 9.213199620C5 3.40296125 -1.09500003 13.5297003 -4.35179996 9.891799930C6 5.13501215 -1.09500003 14.3346004 -2.18959999 9.205900190C7 3.40296125 -2.09500003 12.4546003 -3.73869991 10.53460030O8 2.53693581 -0.595000029 13.6750002 -5.71479988 9.918800350C9 5.13501215 -2.0950000313.2528 -1.55379999 9.813400270 C10 4.2689867 -2.59500003 12.3233004 -2.3594999310.50840 C11 6.0010376 -2.59500003 13.1536999 -0.0282000005 9.859999660 O12 4.2689867 -3.59500003 11.2372999-1.8082 11.13020040 C13 6.86706257 -2.09500003 14.2898998 0.530700028 10.71879960 C14 6.0010376 -3.59500003 13.2631998 0.533599973 8.440999980C15 6.0010376 0.40500000114.8694 -3.3684001 6.381199840C16 5.13501215 1.90499997 16.4318008-5.3448 6.540900230C17 6.86706257 0.904999971 15.8071003 -2.77950001 5.32170010C18 6.0010376 2.40499997 17.3045998 -4.67390013 5.474800110N19 6.86706257 1.90499997 16.4584999 -3.87240005 4.587299820C20 7.73308802 2.40499997 17.1879997 -3.38490009 3.516999960N21 7.73308802 3.40499997 18.5109997 -3.44679999 3.554300070N22 8.59911346 1.90499997 16.5468006 -2.87199998 2.47709990C23 8.59911346 3.90499997 19.2378998 -2.98979998 2.548099990C24 9.46513939 2.40499997 17.2138996 -2.397599941.43820C25 9.46513939 3.40499997 18.5993004 -2.44180012 1.446799990 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970 6.55706263 -1.558064340! 5.38103771 -3.595000030" 6.0010376 -4.215000150# 6.62103748 -3.595000030$ 5.6025095 -0.06994759290% 6.39956617 -0.06994749610& 4.9229598 2.487609390' 4.52443123 1.797338130( 7.07911491 0.3223905860) 7.47764349 1.012661930* 6.39956617 2.879947420+ 5.6025095 2.879947660, 8.59911346 4.52500010- 10.0020752 2.094999790. 10.0020752 3.71500015049             ! " !# "$ #%$&%'&(')(*)+*,+-,.-/.000H541a28bb-ef4e-46f2-8041-4aac39a03876H541a28bb-ef4e-46f2-8041-4aac39a03876ڷ=qHwC<@?5z]YH\Tp.?z? =@?z??p?θQ?G?ə@?ə@R?ə@z?҆?z?z?Q?z?z???ə@?ə@?ə@?high?€low?z8"1+MA3<?=A:R Compound108g9nM@B Pa?@PaWZ ?(@M@@?J@4?% `@`z|,@|+ ?b$AuhMKo6dc@d)c@1撚@c M?Н撚@kP?ӫ-??@`]$撚@撚@撚@撚@??)`8d+@]/{?ݝ+?@-?e8:J[&A61.>(?zz?z?z?R?R?z?R?z?z?z?zzzzzno?zyes? @8C  Hggzz?zzz =?zz =zR =?z?z?z?z-?Q+? @8GzBϫ/L ?Y?a@?! 2C9 pKi?#`*2D6 affinity category?BBB category?N@0BBB log([brain]:[blood])?HIA category?k`"Hyde pKi estimate?ܣpP-gp category?$PPB90 category?`hERG pIC50?logP?ulogS?\,SڌFФXlz??р??wi? ?H? _?O?wbB%@?/?{?+N ?$?F??e ?? ?6?b@@V`?୑x%U@ȀV]yy ?-t?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??у??у?v?́?&F?}@ތw?́? ?K`?L@?? `?w??́?́?́?́@ a@?ح-M˔d6j?ʀ?ñd?ʀ?k? ?И?H??H?2. ?}f?|???'@?@?@?@?@@^?=pIpO솗X\CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=C(C2)C=CC=C3 OSA$b8b74702-b594-4fcd-a42a-b814117a556544C1 6.33012724 -0.81000000215.7907 -4.22119999 8.578000070N2 7.19615221 -0.310000002 15.9941998 -4.08400011 7.252799990C3 5.46410179 -0.310000002 14.6064997 -3.61279988 9.208100320O4 6.33012724 -1.80999994 16.5821991 -4.8513999 9.252599720C5 5.46410179 0.689999998 13.6743002 -4.40430021 9.855099680C6 4.59807634 -0.810000002 14.4214001 -2.22959995 9.143899920C7 4.59807634 1.19000006 12.5600996 -3.81680012 10.45380020O8 6.33012724 1.19000006 13.8669996 -5.76020002 9.916799550C9 3.7320509 -0.310000002 13.3008003 -1.62039995 9.706600190 C10 3.7320509 0.689999998 12.3809004 -2.44400001 10.39319990 C11 2.86602545 -0.810000002 13.1463003 -0.0987000018 9.716300010 O12 2.86602545 1.19000006 11.2586002 -1.9191999410.97190 C132 -0.310000002 14.2400999 0.519400001 10.58940030 C14 2.86602545 -1.8099999413.2711 0.435699999 8.288000110C15 8.06217766 -0.810000002 15.0683002 -3.31509995 6.414199830C16 7.19615221 0.689999998 17.1580009 -4.69500017 6.589300160C17 8.92820358 -0.31000000214.7872 -4.07320023 5.141099930C18 8.06217766 1.19000006 16.6406994 -5.74359989 5.605999950C19 8.92820358 0.689999998 15.5122995 -5.18279982 4.768899920C20 9.82214546 -0.844661295 13.7567997 -3.61730003 4.329999920C21 9.82214546 1.22466123 15.2108002 -5.8295002 3.576400040C22 10.7282124 -0.330815434 13.4569998 -4.26370001 3.14860010C23 10.7282124 0.71081543 14.1887999 -5.37410021 2.769999980 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-0080 1.69000006 -0.8469357490 2.24602556 -1.809999940 2.86602545 -2.429999830! 3.48602533 -1.809999940" 7.66364908 -1.284947510# 8.46070576 -1.284947630$ 6.98409986 1.272609470% 6.58557129 0.5823380950& 8.46070576 1.664947630' 7.66364908 1.664947630( 9.81497669 -1.464619870) 9.81497669 1.844619750* 11.2639494 -0.6428827640+ 11.2639494 1.02288282046                 !"#$%&'()*+  OSA$b8b74702-b594-4fcd-a42a-b814117a556544C1 6.33012724 -0.81000000215.7907 -4.22119999 8.578000070N2 7.19615221 -0.310000002 15.9941998 -4.08400011 7.252799990C3 5.46410179 -0.310000002 14.6064997 -3.61279988 9.208100320O4 6.33012724 -1.80999994 16.5821991 -4.8513999 9.252599720C5 5.46410179 0.689999998 13.6743002 -4.40430021 9.855099680C6 4.59807634 -0.810000002 14.4214001 -2.22959995 9.143899920C7 4.59807634 1.19000006 12.5600996 -3.81680012 10.45380020O8 6.33012724 1.19000006 13.8669996 -5.76020002 9.916799550C9 3.7320509 -0.310000002 13.3008003 -1.62039995 9.706600190 C10 3.7320509 0.689999998 12.3809004 -2.44400001 10.39319990 C11 2.86602545 -0.810000002 13.1463003 -0.0987000018 9.716300010 O12 2.86602545 1.19000006 11.2586002 -1.9191999410.97190 C132 -0.310000002 14.2400999 0.519400001 10.58940030 C14 2.86602545 -1.8099999413.2711 0.435699999 8.288000110C15 8.06217766 -0.810000002 15.0683002 -3.31509995 6.414199830C16 7.19615221 0.689999998 17.1580009 -4.69500017 6.589300160C17 8.92820358 -0.31000000214.7872 -4.07320023 5.141099930C18 8.06217766 1.19000006 16.6406994 -5.74359989 5.605999950C19 8.92820358 0.689999998 15.5122995 -5.18279982 4.768899920C20 9.82214546 -0.844661295 13.7567997 -3.61730003 4.329999920C21 9.82214546 1.22466123 15.2108002 -5.8295002 3.576400040C22 10.7282124 -0.330815434 13.4569998 -4.26370001 3.14860010C23 10.7282124 0.71081543 14.1887999 -5.37410021 2.769999980 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-080 1.69000006 -0.8469357490 2.24602556 -1.809999940 2.86602545 -2.429999830! 3.48602533 -1.809999940" 7.66364908 -1.284947510# 8.46070576 -1.284947630$ 6.98409986 1.272609470% 6.58557129 0.5823380950& 8.46070576 1.664947630' 7.66364908 1.664947630( 9.81497669 -1.464619870) 9.81497669 1.844619750* 11.2639494 -0.6428827640+ 11.2639494 1.02288282046               ! " !#"$#%$&%'&(')(*)+*,+-00Ha42eb054-b394-4fa0-9df9-cdef3118ba80Ha42eb054-b394-4fa0-9df9-cdef3118ba80ڷ=qHwC<@-`?5z]YH\Tp.?T??T?G?θR?Q? @R? @?QR?(P?z? @? @?p?p?p?phigh?`low?z@8+C6@1SM^?=A:R Compound109g9nM@B ?@Q?D?@Q,?@@ttO pK!@zd\pz?0][[?¢2 [[]?4&B'ǰ`  ?b$AuhMKo6d,ɻ,ņv`T ?¦ņM?\`?T?`|l?@?-?@|l?9@ o?8d+@]/{?ݝ?ݝ+?@-?e8:J[&A61.>(?R??R?? >?? >?T? >??T?z?z??R?R??R?R?z??? >???no?Уyes?8C  HggzRzzzzz(zz(z`@Rzzz`zzz-?z@+?(8GzBϫ/L ?"?Ur? 2C9 pKi?@*2D6 affinity category?BBB category?`0BBB log([brain]:[blood])?.РHIA category?k`"Hyde pKi estimate?NP-gp category?`@PPB90 category?phERG pIC50?logP?9logS?5SڌFФXlz?_? ?_?Ӈt ?qY`?z? ?. ?vS ? i?9 ? ?Oa@?=M`?Oa@? ?8?`M?Tc`?Nd?"`@?f?1@yˠ?^x%U@ȀV]yy ????1??1????1?-t?-t?1?1low?Ehigh? medium?H very high?H 8¸2@fehK??'?蒘?'?DH@?`?GO?Ԧ@?`?р `?)C`Ā?k?l2@?H6?q?H6?l2@?qW??W ?W?W?W@9\?ح-M˔d6j@?{@?D??D?},?(?},?`??@?@?@?@?u ?(? ?G? ? ?D@C ?=pIpO솗XbCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)CC3=CN=CC=C3IOSA$bccc0200-912c-445b-8637-2cea130e8a8a51C1 4.2689867 -0.344999999 15.7088003 -4.26049995 8.540200230N2 5.13501215 0.155000001 15.7770996 -4.30999994 7.195199970C3 4.2689867 -1.34500003 14.5510998 -3.62879992 9.196200370O4 3.40296125 0.155000001 16.6005993 -4.74189997 9.21230030C5 3.40296125 -1.84500003 13.6378002 -4.3979001 9.895299910C6 5.13501215 -1.84500003 14.3716002 -2.24659991 9.103799820C7 3.40296125 -2.84500003 12.5488997 -3.78850007 10.51790050O8 2.53693581 -1.34500003 13.8249998 -5.75309992 9.984000210C9 5.13501215 -2.84500003 13.2749996 -1.61629999 9.690199850 C10 4.2689867 -3.34500003 12.3752003 -2.41659999 10.42920020 C11 6.0010376 -3.34500003 13.1295004 -0.0938000008 9.666999820 O12 4.2689867 -4.34499979 11.2770996 -1.8703000511.03370 C13 6.86706257 -2.84500003 14.2285004 0.536599994 10.52470020 C14 6.0010376 -4.34499979 13.2547998 0.408699989 8.227399830C15 6.0010376 -0.344999999 14.6100998 -3.96989989 6.366899970C16 5.13501215 1.15499997 17.0223007 -4.69969988 6.516200070C17 6.86706257 0.155000001 14.3780003 -5.10459995 5.363500120C18 6.0010376 1.65499997 16.7005997 -5.80709982 5.507100110N19 6.86706257 1.1549999715.618 -5.35470009 4.61649990C20 7.73308802 1.65499997 15.3923998 -6.31500006 3.528100010C21 7.73308802 2.65499997 16.2626991 -5.95440006 2.351700070C22 8.59911346 3.15499997 15.7447004 -5.23250008 1.293400050C23 6.86706257 3.15499997 17.5948009 -6.33799982 2.32030010N24 8.59911346 4.15500021 16.4997997 -4.91359997 0.2603999970C25 6.86706257 4.15500021 18.3575001-5.9842 1.218000050C26 7.73308802 4.65500021 17.7686996 -5.26609993 0.1941999940 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 5.38103771 -4.344999790# 6.0010376 -4.964999680$ 6.62103748 -4.344999790% 5.6025095 -0.81994760& 6.39956617 -0.8199474810' 4.9229598 1.737609390( 4.52443123 1.047338130) 7.07911491 -0.4276093840* 7.47764349 0.2626619040+ 6.39956617 2.129947420, 5.6025095 2.129947660- 7.94514036 1.072390560. 8.34366894 1.762661810/ 9.13604927 2.8450000300 6.33012676 2.8450000301 6.33012676 4.4650001502 7.73308802 5.2750001053              ! " # $%&'()*+,-./012 OSA$bccc0200-912c-445b-8637-2cea130e8a8a51C1 4.2689867 -0.344999999 15.7088003 -4.26049995 8.540200230N2 5.13501215 0.155000001 15.7770996 -4.30999994 7.195199970C3 4.2689867 -1.34500003 14.5510998 -3.62879992 9.196200370O4 3.40296125 0.155000001 16.6005993 -4.74189997 9.21230030C5 3.40296125 -1.84500003 13.6378002 -4.3979001 9.895299910C6 5.13501215 -1.84500003 14.3716002 -2.24659991 9.103799820C7 3.40296125 -2.84500003 12.5488997 -3.78850007 10.51790050O8 2.53693581 -1.34500003 13.8249998 -5.75309992 9.984000210C9 5.13501215 -2.84500003 13.2749996 -1.61629999 9.690199850 C10 4.2689867 -3.34500003 12.3752003 -2.41659999 10.42920020 C11 6.0010376 -3.34500003 13.1295004 -0.0938000008 9.666999820 O12 4.2689867 -4.34499979 11.2770996 -1.8703000511.03370 C13 6.86706257 -2.84500003 14.2285004 0.536599994 10.52470020 C14 6.0010376 -4.34499979 13.2547998 0.408699989 8.227399830C15 6.0010376 -0.344999999 14.6100998 -3.96989989 6.366899970C16 5.13501215 1.15499997 17.0223007 -4.69969988 6.516200070C17 6.86706257 0.155000001 14.3780003 -5.10459995 5.363500120C18 6.0010376 1.65499997 16.7005997 -5.80709982 5.507100110N19 6.86706257 1.1549999715.618 -5.35470009 4.61649990C20 7.73308802 1.65499997 15.3923998 -6.31500006 3.528100010C21 7.73308802 2.65499997 16.2626991 -5.95440006 2.351700070C22 8.59911346 3.15499997 15.7447004 -5.23250008 1.293400050C23 6.86706257 3.15499997 17.5948009 -6.33799982 2.32030010N24 8.59911346 4.15500021 16.4997997 -4.91359997 0.2603999970C25 6.86706257 4.15500021 18.3575001-5.9842 1.218000050C26 7.73308802 4.65500021 17.7686996 -5.26609993 0.1941999940 5.67194796 -1.534999970 2.86602545 -3.1549999702 -1.654999970 6.5379734 -3.654999970 3.7320509 -4.655000210 7.17706251 -3.38193560 7.40399837 -2.534999850! 6.55706263 -2.308064460" 5.38103771 -4.344999790# 6.0010376 -4.964999680$ 6.62103748 -4.344999790% 5.6025095 -0.81994760& 6.39956617 -0.8199474810' 4.9229598 1.737609390( 4.52443123 1.047338130) 7.07911491 -0.4276093840* 7.47764349 0.2626619040+ 6.39956617 2.129947420, 5.6025095 2.129947660- 7.94514036 1.072390560. 8.34366894 1.762661810/ 9.13604927 2.8450000300 6.33012676 2.8450000301 6.33012676 4.4650001502 7.73308802 5.2750001053            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/102132400Hb3d5cbb1-0cb4-4c72-9dfb-348d8cf0c42aHb3d5cbb1-0cb4-4c72-9dfb-348d8cf0c42aڷ=qHwC<@?5z]YH\Tp.z?Rz?? =?R?R??(R?(?z?zz?(??(?R?(?(?high?ٙlow?33@8JY;3E覆=($?=A:R Compound110g9nM@B @%7`Ѐ??o?Ѐ?d3v [`?:# 1G`Ɉ U?n͑n͑ S?b$AuhMKo6d?M@?噼@aYaY aYaY?>??`??`?l`?W?l:?˯ 5 :rr@U=?8d+@]/{?ݝ?ݝ?ݝ?ݝ?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z?z?z?z?z?z?z?P?P?Pno? =yes?z@8C  Hgg(QQGG @ @@QQ-?`+? 8GzBϫ/L ?K@?R? 2C9 pKi?^@*2D6 affinity category?BBB category?0BBB log([brain]:[blood])? HIA category?k`"Hyde pKi estimate?P-gp category?"PPB90 category?EhERG pIC50?; logP?f`logS?SڌFФXlz?@??Ӓ `?H?ċ6?]?ċ6?H?e?R`??[??R`?`'?E?`@3?x?ޠ?ҷb?/@?h?ˀ?ˀ@?x%U@ȀV]yy ?-t?-t?-t?-t?1?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK??Q?tr`??o`?o`?ZU ?o`?o`?h?[?j`??j`?[?(`ґ?@?gޛl?˄ ?πF6@? ?˄ ?`? ? @/"?ح-M˔d6j1?T?L??0?L?0?????????bh?# x??l x?ОX??[```@@?=pIpO솗XlCOC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=C(O)C=C(O)C(=C3)C(C)COSA$52468c5c-5d0a-4123-8776-cf90ec54125953C1 4.2689867 -0.0949999988 15.7628002 -4.29729986 8.534600260N2 5.13501215 0.405000001 15.9462004 -4.16690016 7.205699920C3 4.2689867 -1.09500003 14.5980997 -3.66980004 9.182299610O4 3.40296125 0.405000001 16.5557995 -4.93730021 9.197999950C5 3.40296125 -1.59500003 13.6764002 -4.44360018 9.864899640C6 5.13501215 -1.59500003 14.4208002 -2.28670001 9.098699570C7 3.40296125 -2.59500003 12.5808001 -3.83809996 10.47970010O8 2.53693581 -1.09500003 13.8613997 -5.79960012 9.945099830C9 5.13501215 -2.59500003 13.3179998 -1.66009998 9.677399640 C10 4.2689867 -3.09500003 12.4092999 -2.46530008 10.39990040 C11 6.0010376 -3.09500003 13.1739998-0.1373 9.664699550 O12 4.2689867 -4.0949997911.3048 -1.92279994 10.99610040 C13 6.86706257 -2.59500003 14.2749996 0.486400008 10.52449990 C14 6.0010376 -4.09499979 13.2973003 0.374500006 8.228099820C15 6.0010376 -0.0949999988 14.8631001-3.6796 6.338200090C16 5.13501215 1.40499997 17.2369995 -4.50220013 6.58540010C17 6.86706257 0.405000001 14.6946001 -4.65980005 5.172599790C18 6.0010376 1.90499997 16.9803009 -5.45190001 5.410500050N19 6.86706257 1.40499997 15.9891005 -4.84759998 4.503799920C20 7.73308802 1.90499997 15.8452997 -5.60620022 3.33680010C21 8.59911346 1.4049999714.6032 -6.12340021 2.992899890C22 7.73308802 2.90499997 16.9435005 -5.83760023 2.519000050C23 9.46513939 1.90499997 14.4623003 -6.87160015 1.840600010C24 8.59911346 3.40499997 16.8006992 -6.5861001 1.367200020C25 9.46513939 2.90499997 15.5608997 -7.10659981 1.026999950O26 10.3311644 3.40499997 15.4209995 -7.84350014-0.10740C27 10.3311644 4.40500021 14.1197004 -8.36400032 -0.3865999880 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560! 7.40399837 -2.284999850" 6.55706263 -2.058064460# 5.38103771 -4.094999790$ 6.0010376 -4.714999680% 6.62103748 -4.094999790& 5.6025095 -0.56994760' 6.39956617 -0.5699474810( 4.9229598 1.987609390) 4.52443123 1.297338130* 7.07911491 -0.1776093990+ 7.47764349 0.5126619340, 6.39956617 2.379947420- 5.6025095 2.379947660. 8.59911346 0.7849999670/ 7.19615221 3.2149999100 10.0020752 1.5949999101 8.59911346 4.025000102 10.9511642 4.4050002103 10.3311644 5.025000104 9.71116447 4.40500021055             ! " # $ %&'()*+,-./01234 AOSA$52468c5c-5d0a-4123-8776-cf90ec54125953C1 4.2689867 -0.0949999988 15.7628002 -4.29729986 8.534600260N2 5.13501215 0.405000001 15.9462004 -4.16690016 7.205699920C3 4.2689867 -1.09500003 14.5980997 -3.66980004 9.182299610O4 3.40296125 0.405000001 16.5557995 -4.93730021 9.197999950C5 3.40296125 -1.59500003 13.6764002 -4.44360018 9.864899640C6 5.13501215 -1.59500003 14.4208002 -2.28670001 9.098699570C7 3.40296125 -2.59500003 12.5808001 -3.83809996 10.47970010O8 2.53693581 -1.09500003 13.8613997 -5.79960012 9.945099830C9 5.13501215 -2.59500003 13.3179998 -1.66009998 9.677399640 C10 4.2689867 -3.09500003 12.4092999 -2.46530008 10.39990040 C11 6.0010376 -3.09500003 13.1739998-0.1373 9.664699550 O12 4.2689867 -4.0949997911.3048 -1.92279994 10.99610040 C13 6.86706257 -2.59500003 14.2749996 0.486400008 10.52449990 C14 6.0010376 -4.09499979 13.2973003 0.374500006 8.228099820C15 6.0010376 -0.0949999988 14.8631001-3.6796 6.338200090C16 5.13501215 1.40499997 17.2369995 -4.50220013 6.58540010C17 6.86706257 0.405000001 14.6946001 -4.65980005 5.172599790C18 6.0010376 1.90499997 16.9803009 -5.45190001 5.410500050N19 6.86706257 1.40499997 15.9891005 -4.84759998 4.503799920C20 7.73308802 1.90499997 15.8452997 -5.60620022 3.33680010C21 8.59911346 1.4049999714.6032 -6.12340021 2.992899890C22 7.73308802 2.90499997 16.9435005 -5.83760023 2.519000050C23 9.46513939 1.90499997 14.4623003 -6.87160015 1.840600010C24 8.59911346 3.40499997 16.8006992 -6.5861001 1.367200020C25 9.46513939 2.90499997 15.5608997 -7.10659981 1.026999950O26 10.3311644 3.40499997 15.4209995 -7.84350014-0.10740C27 10.3311644 4.40500021 14.1197004 -8.36400032 -0.3865999880 5.67194796 -1.284999970 2.86602545 -2.9049999702 -1.404999970 6.5379734 -3.404999970 3.7320509 -4.405000210 7.17706251 -3.13193560! 7.40399837 -2.284999850" 6.55706263 -2.058064460# 5.38103771 -4.094999790$ 6.0010376 -4.714999680% 6.62103748 -4.094999790& 5.6025095 -0.56994760' 6.39956617 -0.5699474810( 4.9229598 1.987609390) 4.52443123 1.297338130* 7.07911491 -0.1776093990+ 7.47764349 0.5126619340, 6.39956617 2.379947420- 5.6025095 2.379947660. 8.59911346 0.7849999670/ 7.19615221 3.2149999100 10.0020752 1.5949999101 8.59911346 4.025000102 10.9511642 4.4050002103 10.3311644 5.025000104 9.71116447 4.40500021055           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/1021324354600H6b7dfbca-59d5-416f-ac23-75781bb41340H6b7dfbca-59d5-416f-ac23-75781bb41340ڷ=qHwC<@?5z]YH\Tp.? >? @?θR?θR? @?θR?θR???녀?z?33@? ?z?θR?θR?z?33@?G ?z??high?plow?`8>R\CˈnϝT?=A:R Compound111g9nM@B ?J5?qh ?J5?N] ݜ`. ݒ`fI@bQh?8|2@6?vo4@62@}d@l ~y`?Q?zv`~9~9 $AuhMKo6d_ˀx ᓤ`C@k?v}ᓤ`F?ҀqX?0??&??'??'?&?o/@A$6 $6 $6 щ‘ȍy¤:¤:??8d+@]/{?ݝ+?@-?e8:J[&A61.>(?R??R?z?z?z?z??z?z??T?z?z?z?z?z?z?z?z??z?z?z?z?R?z?z?zno?Gyes?G 8C  Hggzz@zz@zz@z@z@z@Q = =z@z@zz@R-?Q+?z@8GzBϫ/L ?n?!?0 2C9 pKi?*2D6 affinity category?--@BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate? P-gp category?jPPB90 category?lhERG pIC50?glogP?KSlogS?'fSڌFФXlz?+@?[`?+@?(`?q?.?!D?`?2!?=v`n?ß?a@?)?ן`?)?a@?/@?/o`?@ ?E?a@?ŪF?9?`?1Z?1Z@b?8`x%U@ȀV]yy ܀X*X*X*X*X*X*X*\low? high? medium?䴵 very high? 8¸2@fehK?????淡?Ⱦ(??(ܖf?Ⱦ(?\??ޘ{??F`?. ?F`??"@`?V?V?V?@??6?ȣ ?ȣ @A @?ح-M˔d6j?0??0?h?I?h?͹?I?͹?r\&?$???ƩL????;?ά?H?ά??y?Р?Р?Р@A?=pIpO솗XpCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)C3=NC=CC=C3C(F)(F)FOSA$214dd320-0262-483f-8df4-92f119974dc051C1 4.2689867 0.405000001 15.7744999 -4.32499981 8.522500040N2 5.13501215 0.904999971 15.9717999 -4.18310022 7.196800230C3 4.2689867 -0.595000029 14.6085997 -3.69460011 9.165300370O4 3.40296125 0.904999971 16.5561008 -4.9776001 9.187199590C5 3.40296125 -1.09500003 13.6857996 -4.46530008 9.849800110C6 5.13501215 -1.0950000314.4312 -2.31200004 9.074899670C7 3.40296125 -2.0950000312.5892 -3.85710001 10.45989990O8 2.53693581 -0.59500002913.8708 -5.82089996 9.936599730C9 5.13501215 -2.09500003 13.3275003 -1.68280005 9.648900030 C10 4.2689867 -2.59500003 12.4175997 -2.4848001 10.37349990 C11 6.0010376 -2.59500003 13.1834002-0.1602 9.628700260 O12 4.2689867 -3.59500003 11.3120003 -1.93970001 10.96520040 C13 6.86706257 -2.09500003 14.2840996 0.467700005 10.48600010 C14 6.0010376 -3.59500003 13.3071003 0.344900012 8.189800260C15 6.0010376 0.405000001 14.8978004 -3.68770003 6.322500230C16 5.13501215 1.90499997 17.2688999 -4.51350021 6.586999890C17 6.86706257 0.904999971 14.7411003 -4.6578002 5.146699910C18 6.0010376 2.40499997 17.0240002 -5.4527998 5.401299950N19 6.86706257 1.90499997 16.0422993 -4.84019995 4.489799980C20 7.73308802 2.40499997 15.9111996 -5.58370018 3.322499990N21 7.73308802 3.40499997 14.9884996 -6.53000021 3.247800110C22 8.59911346 1.9049999716.7472 -5.322700022.24140C23 8.59911346 3.90499997 14.8310003 -7.25829983 2.158499960C24 9.46513939 2.40499997 16.6058006 -6.06990004 1.086300020C25 8.59911346 0.904999971 17.7921009 -4.240200042.32760C26 9.46513939 3.40499997 15.6296997 -7.05719995 1.050799970 F27 7.59911346 0.904999971 17.3498993 -3.23300004 3.192199950 F28 8.59911346 -0.0949999988 18.9860001 -4.78219986 2.815299990 F29 9.59911346 0.904999971 18.0102005 -3.70009995 1.055699940 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970! 3.7320509 -3.904999970" 7.17706251 -2.63193560# 7.40399837 -1.784999970$ 6.55706263 -1.558064340% 5.38103771 -3.595000030& 6.0010376 -4.215000150' 6.62103748 -3.595000030( 5.6025095 -0.06994759290) 6.39956617 -0.06994749610* 4.9229598 2.487609390+ 4.52443123 1.797338130, 7.07911491 0.3223905860- 7.47764349 1.012661930. 6.39956617 2.879947420/ 5.6025095 2.8799476600 8.59911346 4.525000101 10.0020752 2.0949997902 10.0020752 3.71500015053           ! " # $ % & '()*+,-./012 'OSA$214dd320-0262-483f-8df4-92f119974dc051C1 4.2689867 0.405000001 15.7744999 -4.32499981 8.522500040N2 5.13501215 0.904999971 15.9717999 -4.18310022 7.196800230C3 4.2689867 -0.595000029 14.6085997 -3.69460011 9.165300370O4 3.40296125 0.904999971 16.5561008 -4.9776001 9.187199590C5 3.40296125 -1.09500003 13.6857996 -4.46530008 9.849800110C6 5.13501215 -1.0950000314.4312 -2.31200004 9.074899670C7 3.40296125 -2.0950000312.5892 -3.85710001 10.45989990O8 2.53693581 -0.59500002913.8708 -5.82089996 9.936599730C9 5.13501215 -2.09500003 13.3275003 -1.68280005 9.648900030 C10 4.2689867 -2.59500003 12.4175997 -2.4848001 10.37349990 C11 6.0010376 -2.59500003 13.1834002-0.1602 9.628700260 O12 4.2689867 -3.59500003 11.3120003 -1.93970001 10.96520040 C13 6.86706257 -2.09500003 14.2840996 0.467700005 10.48600010 C14 6.0010376 -3.59500003 13.3071003 0.344900012 8.189800260C15 6.0010376 0.405000001 14.8978004 -3.68770003 6.322500230C16 5.13501215 1.90499997 17.2688999 -4.51350021 6.586999890C17 6.86706257 0.904999971 14.7411003 -4.6578002 5.146699910C18 6.0010376 2.40499997 17.0240002 -5.4527998 5.401299950N19 6.86706257 1.90499997 16.0422993 -4.84019995 4.489799980C20 7.73308802 2.40499997 15.9111996 -5.58370018 3.322499990N21 7.73308802 3.40499997 14.9884996 -6.53000021 3.247800110C22 8.59911346 1.9049999716.7472 -5.322700022.24140C23 8.59911346 3.90499997 14.8310003 -7.25829983 2.158499960C24 9.46513939 2.40499997 16.6058006 -6.06990004 1.086300020C25 8.59911346 0.904999971 17.7921009 -4.240200042.32760C26 9.46513939 3.40499997 15.6296997 -7.05719995 1.050799970 F27 7.59911346 0.904999971 17.3498993 -3.23300004 3.192199950 F28 8.59911346 -0.0949999988 18.9860001 -4.78219986 2.815299990 F29 9.59911346 0.904999971 18.0102005 -3.70009995 1.055699940 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970! 3.7320509 -3.904999970" 7.17706251 -2.63193560# 7.40399837 -1.784999970$ 6.55706263 -1.558064340% 5.38103771 -3.595000030& 6.0010376 -4.215000150' 6.62103748 -3.595000030( 5.6025095 -0.06994759290) 6.39956617 -0.06994749610* 4.9229598 2.487609390+ 4.52443123 1.797338130, 7.07911491 0.3223905860- 7.47764349 1.012661930. 6.39956617 2.879947420/ 5.6025095 2.8799476600 8.59911346 4.525000101 10.0020752 2.0949997902 10.0020752 3.71500015053          ! " !# "$ #% $& %' &( ')(*)+*,+-,.-/.0/102132400H3a17104b-4c2a-452e-849c-1e5d7d00909cH3a17104b-4c2a-452e-849c-1e5d7d00909cڷ=qHwC<@?5z]YH\Tp.?z??z?ҏ\ ?p?G?p?z?p?p?z??z?P?z?z??z?z?? =@?G?G?G??(?z?z?zhigh?z@low? =8:CM }JGE?=A:R Compound112g9nM@B `?'`j?r`Z|D?U`@ `?`ɀe߂?y70߂e?t`< @l?.?8@g@@ty@$AuhMKo6dP_P䈾 ١??ΰ?`?`?ѥV?F?|?q?|?Ft@@@bP @@?8d+@]/{?1+?陙-?ə8:J[&A61.>(?R?z?R?z?z?z?z?R?z?z?R??T?z???z???z??z?z?z?z??T?Tno?G yes?\)8C  HggQQQQQQQz`QQ-? =+?Q8GzBϫ/L ?T@?? 2C9 pKi?`*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?\@"Hyde pKi estimate?VP-gp category?PPB90 category?웥hERG pIC50?Ʀ@logP?@logS?SڌFФXlz?e??e?ҞY?b?]?n ?W?fuW?̧~`?#?@??@?@??@?@?Ѷ?e@?@?@?.??w@?x`Z Z @G@?< x%U@ȀV]yy n| n| n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK?????3?ʆJ ?-@?Ԙ`0?ʆJ ?&؀?/`3???????FX?ڠ?ڠ?ڠ?Ơ?ܒ@>`>`?yV?ح-M˔d6j?[u?[?$?$?$?J;?$?J@?T?8?P?P??P?P?ȟ?.?$?>?$?$8?p?p@?=pIpO솗XrCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)C3=NC=CC=C3[N](=O)=OiOSA$f0b75d5f-a146-4283-bb66-a324aea5ebfc50C1 4.2689867 0.405000001 15.8414001 -4.49410009 8.495800020N2 5.13501215 0.904999971 16.0156994 -4.33050013 7.169400220C3 4.2689867 -0.595000029 14.7178001 -3.82990003 9.178600310O4 3.40296125 0.904999971 16.6088009 -5.1940999 9.128000260C5 3.40296125 -1.09500003 13.7833004 -4.57579994 9.874699590C6 5.13501215 -1.09500003 14.5923996 -2.44020009 9.114700320C7 3.40296125 -2.09500003 12.7271004 -3.93589997 10.52280040O8 2.53693581 -0.595000029 13.9174004 -5.93879986 9.935400010C9 5.13501215 -2.09500003 13.5290003 -1.77849996 9.727000240 C10 4.2689867 -2.59500003 12.6070995 -2.55669999 10.46230030 C11 6.0010376 -2.59500003 13.4439001 -0.251300007 9.734600070 O12 4.2689867 -3.59500003 11.5389996 -1.9792000111.09130 C13 6.86706257 -2.0950000314.5386 0.316000015 10.64060020 C14 6.0010376 -3.59500003 13.63490010.2773 8.31149960C15 6.0010376 0.405000001 14.9801998 -3.68849993 6.345499990C16 5.13501215 1.90499997 17.2490005 -4.78350019 6.50850010C17 6.86706257 0.90499997114.6812 -4.59450006 5.146299840C18 6.0010376 2.40499997 16.8656998 -5.6487999 5.30329990N19 6.86706257 1.90499997 15.9341002 -4.89949989 4.442699910C20 7.73308802 2.40499997 15.6864996 -5.58349991 3.258300070N21 7.73308802 3.40499997 15.5103998 -6.89550018 3.282999990C22 8.59911346 1.90499997 15.6204996 -4.88269997 2.058099990C23 8.59911346 3.90499997 15.2730999 -7.58249998 2.181600090N24 8.59911346 0.904999971 15.7960997 -3.53920007 2.036799910C25 9.46513939 2.40499997 15.3733997 -5.57600021 0.8873000140C26 9.46513939 3.40499997 15.1998997 -6.95219994 0.9557999970O27 7.73308802 0.405000001 16.6926003 -3.03189993 2.686700110O28 9.46513939 0.405000001 15.0572996 -2.83899999 1.367900010 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970! 7.17706251 -2.63193560" 7.40399837 -1.784999970# 6.55706263 -1.558064340$ 5.38103771 -3.595000030% 6.0010376 -4.215000150& 6.62103748 -3.595000030' 5.6025095 -0.06994759290( 6.39956617 -0.06994749610) 4.9229598 2.487609390* 4.52443123 1.797338130+ 7.07911491 0.3223905860, 7.47764349 1.012661930- 6.39956617 2.879947420. 5.6025095 2.879947660/ 8.59911346 4.525000100 10.0020752 2.0949997901 10.0020752 3.71500015052            ! " # $ % &'()*+,-./01 OSA$f0b75d5f-a146-4283-bb66-a324aea5ebfc50C1 4.2689867 0.405000001 15.8414001 -4.49410009 8.495800020N2 5.13501215 0.904999971 16.0156994 -4.33050013 7.169400220C3 4.2689867 -0.595000029 14.7178001 -3.82990003 9.178600310O4 3.40296125 0.904999971 16.6088009 -5.1940999 9.128000260C5 3.40296125 -1.09500003 13.7833004 -4.57579994 9.874699590C6 5.13501215 -1.09500003 14.5923996 -2.44020009 9.114700320C7 3.40296125 -2.09500003 12.7271004 -3.93589997 10.52280040O8 2.53693581 -0.595000029 13.9174004 -5.93879986 9.935400010C9 5.13501215 -2.09500003 13.5290003 -1.77849996 9.727000240 C10 4.2689867 -2.59500003 12.6070995 -2.55669999 10.46230030 C11 6.0010376 -2.59500003 13.4439001 -0.251300007 9.734600070 O12 4.2689867 -3.59500003 11.5389996 -1.9792000111.09130 C13 6.86706257 -2.0950000314.5386 0.316000015 10.64060020 C14 6.0010376 -3.59500003 13.63490010.2773 8.31149960C15 6.0010376 0.405000001 14.9801998 -3.68849993 6.345499990C16 5.13501215 1.90499997 17.2490005 -4.78350019 6.50850010C17 6.86706257 0.90499997114.6812 -4.59450006 5.146299840C18 6.0010376 2.40499997 16.8656998 -5.6487999 5.30329990N19 6.86706257 1.90499997 15.9341002 -4.89949989 4.442699910C20 7.73308802 2.40499997 15.6864996 -5.58349991 3.258300070N21 7.73308802 3.40499997 15.5103998 -6.89550018 3.282999990C22 8.59911346 1.90499997 15.6204996 -4.88269997 2.058099990C23 8.59911346 3.90499997 15.2730999 -7.58249998 2.181600090N24 8.59911346 0.904999971 15.7960997 -3.53920007 2.036799910C25 9.46513939 2.40499997 15.3733997 -5.57600021 0.8873000140C26 9.46513939 3.40499997 15.1998997 -6.95219994 0.9557999970O27 7.73308802 0.405000001 16.6926003 -3.03189993 2.686700110O28 9.46513939 0.405000001 15.0572996 -2.83899999 1.367900010 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970! 7.17706251 -2.63193560" 7.40399837 -1.784999970# 6.55706263 -1.558064340$ 5.38103771 -3.595000030% 6.0010376 -4.215000150& 6.62103748 -3.595000030' 5.6025095 -0.06994759290( 6.39956617 -0.06994749610) 4.9229598 2.487609390* 4.52443123 1.797338130+ 7.07911491 0.3223905860, 7.47764349 1.012661930- 6.39956617 2.879947420. 5.6025095 2.879947660/ 8.59911346 4.525000100 10.0020752 2.0949997901 10.0020752 3.71500015052          ! " !# "$ #% $& %' &(')(*)+*,+-,.-/.0/1021300H5be413c1-5124-45bc-878d-3da12f76abb5H5be413c1-5124-45bc-878d-3da12f76abb5ڷ=qHwC<@?5z]YH\Tp.????Q@?ə@?Q@?T???QT?z?z?z?҆?z?z?Q@?33?z?z?z?ə@?zzhigh?€low?z8 LlD(4?=A:R Compound113g9nM@B Z9:@?x=Z9:@oR`` @?|Y@+k`?u z` ?-4=j ?pu j `b ׏?X/hހE?b$AuhMKo6d"`r@ F ?1@ ϧ`?ЙTm? /?Λ? ?`??`? 0V0V0VO]* ?xl?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?P?P?z?z?z?z?z?z?z?zz?no?θQyes?Q8C  Hggz@z@z@əəz@Q``z@33@-?\)+?z@8GzBϫ/L ??,? 2C9 pKi? *2D6 affinity category?BBB category?@0BBB log([brain]:[blood])?xQHIA category?k`"Hyde pKi estimate?PRP-gp category?9`PPB90 category?ZhERG pIC50? logP?@logS?@SڌFФXlz?`?-`?`?j?C%?˝3?X` ?9`?FH ???÷"? ?ۉ?m?ۉ? ?tր?n??@???M@_@?e~x%U@ȀV]yy ?-t?-t?-t?1?-t?-t?-tlow?Ehigh? medium?H very high?H 8¸2@fehK?????H`??h?ѻ"??ͻ=?'"?$Ѡ?f?Ǽ?f?$Ѡ?㟕`;`?>+`?>+`?>+`?d?|%@T ?ح-M˔d6j??2??ש?ǿ\?2?q??ҵ?*?0?BH?BH??BH?BH?9??Ƞ??D@?H?Ғ\@@?=pIpO솗XbCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCN(CC2)C3=NC=CC=C3I OSA$452e1f4f-cae5-4f0a-9c33-75fe3e80f61148C1 4.2689867 0.405000001 15.7681999 -4.32009983 8.527600290N2 5.13501215 0.904999971 15.9581003 -4.19119978 7.199600220C3 4.2689867 -0.595000029 14.6020002 -3.68939996 9.169500350O4 3.40296125 0.90499997116.5569 -4.9612999 9.195199970C5 3.40296125 -1.09500003 13.6787004 -4.45979977 9.853699680C6 5.13501215 -1.09500003 14.4249001 -2.30669999 9.078599930C7 3.40296125 -2.09500003 12.5818996-3.8513 10.46300030O8 2.53693581 -0.595000029 13.8635998 -5.81540012 9.941100120C9 5.13501215 -2.0950000313.3209 -1.67729998 9.651800160 C10 4.2689867 -2.59500003 12.4104004 -2.47889996 10.37609960 C11 6.0010376 -2.59500003 13.1768999 -0.154599994 9.630999570 O12 4.2689867 -3.59500003 11.3045998 -1.9335000510.9670 C13 6.86706257 -2.09500003 14.2770996 0.473199993 10.48910050 C14 6.0010376 -3.59500003 13.3017998 0.349999994 8.192099570C15 6.0010376 0.405000001 14.8779001 -3.70840001 6.325799940C16 5.13501215 1.90499997 17.2530003 -4.52390003 6.58629990C17 6.86706257 0.904999971 14.7181997 -4.69110012 5.160900120C18 6.0010376 2.4049999717.0049 -5.4762001 5.411699770N19 6.86706257 1.90499997 16.0165005 -4.87610006 4.499100210C20 7.73308802 2.40499997 15.8816996 -5.63210011 3.340199950N21 7.73308802 3.40499997 14.8163996 -6.40129995 3.178800110C22 8.59911346 1.90499997 16.8651009 -5.56920004 2.357300040C23 8.59911346 3.90499997 14.6497002 -7.1342001 2.0938999705I24 8.59911346 0.904999971 18.5459003 -4.34509993 2.613399980C25 9.46513939 2.40499997 16.7176991 -6.32660007 1.208899970C26 9.46513939 3.4049999715.5878 -7.12400007 1.081500050 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970! 6.55706263 -1.558064340" 5.38103771 -3.595000030# 6.0010376 -4.215000150$ 6.62103748 -3.595000030% 5.6025095 -0.06994759290& 6.39956617 -0.06994749610' 4.9229598 2.487609390( 4.52443123 1.797338130) 7.07911491 0.3223905860* 7.47764349 1.012661930+ 6.39956617 2.879947420, 5.6025095 2.879947660- 8.59911346 4.52500010. 10.0020752 2.094999790/ 10.0020752 3.71500015050              ! " # $%&'()*+,-./ OSA$452e1f4f-cae5-4f0a-9c33-75fe3e80f61148C1 4.2689867 0.405000001 15.7681999 -4.32009983 8.527600290N2 5.13501215 0.904999971 15.9581003 -4.19119978 7.199600220C3 4.2689867 -0.595000029 14.6020002 -3.68939996 9.169500350O4 3.40296125 0.90499997116.5569 -4.9612999 9.195199970C5 3.40296125 -1.09500003 13.6787004 -4.45979977 9.853699680C6 5.13501215 -1.09500003 14.4249001 -2.30669999 9.078599930C7 3.40296125 -2.09500003 12.5818996-3.8513 10.46300030O8 2.53693581 -0.595000029 13.8635998 -5.81540012 9.941100120C9 5.13501215 -2.0950000313.3209 -1.67729998 9.651800160 C10 4.2689867 -2.59500003 12.4104004 -2.47889996 10.37609960 C11 6.0010376 -2.59500003 13.1768999 -0.154599994 9.630999570 O12 4.2689867 -3.59500003 11.3045998 -1.9335000510.9670 C13 6.86706257 -2.09500003 14.2770996 0.473199993 10.48910050 C14 6.0010376 -3.59500003 13.3017998 0.349999994 8.192099570C15 6.0010376 0.405000001 14.8779001 -3.70840001 6.325799940C16 5.13501215 1.90499997 17.2530003 -4.52390003 6.58629990C17 6.86706257 0.904999971 14.7181997 -4.69110012 5.160900120C18 6.0010376 2.4049999717.0049 -5.4762001 5.411699770N19 6.86706257 1.90499997 16.0165005 -4.87610006 4.499100210C20 7.73308802 2.40499997 15.8816996 -5.63210011 3.340199950N21 7.73308802 3.40499997 14.8163996 -6.40129995 3.178800110C22 8.59911346 1.90499997 16.8651009 -5.56920004 2.357300040C23 8.59911346 3.90499997 14.6497002 -7.1342001 2.0938999705I24 8.59911346 0.904999971 18.5459003 -4.34509993 2.613399980C25 9.46513939 2.40499997 16.7176991 -6.32660007 1.208899970C26 9.46513939 3.4049999715.5878 -7.12400007 1.081500050 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970 3.7320509 -3.904999970 7.17706251 -2.63193560 7.40399837 -1.784999970! 6.55706263 -1.558064340" 5.38103771 -3.595000030# 6.0010376 -4.215000150$ 6.62103748 -3.595000030% 5.6025095 -0.06994759290& 6.39956617 -0.06994749610' 4.9229598 2.487609390( 4.52443123 1.797338130) 7.07911491 0.3223905860* 7.47764349 1.012661930+ 6.39956617 2.879947420, 5.6025095 2.879947660- 8.59911346 4.52500010. 10.0020752 2.094999790/ 10.0020752 3.71500015050            ! " !# "$ #% $&%'&(')(*)+*,+-,.-/.0/100H8c3548c8-bbdd-42c1-9b94-d98055a449f9H8c3548c8-bbdd-42c1-9b94-d98055a449f9ڷ=qHwC<@`?5z]YH\Tp.?R?(?R?G?G?У?(z?G?(z?T?z?z?z?z?z?G?33@?ə?ə?ə?(?high?=plow?ۅ8uQE0?=A:R Compound114g9nM@B i ?i _@(z@riH- @?Y w`6\j#Oo@ 1@$AuhMKo6d*no *=@Bt?Й Bs ?ӦN=??B6``gr1BB?{R?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?zz?z?R?R?R?z??z?R??z?z?z?z?z?z?R?R?R?Rno?ff`yes?33@8C  HggzzzzRzRz33zzzz-?Q+? @8GzBϫ/L ?A&? ?d1 2C9 pKi?$*2D6 affinity category?BBB category?N@0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?@PPB90 category?9XhERG pIC50?y}logP?{DlogS?1SڌFФXlz?^`?z ?^`?r?ȧ ?b@?`?@ ?~`!$?)`1 ?(???[?_ ? @??zV@?1`@?Ix%U@ȀV]yy ?-t?-t?1?-tlow?Ehigh? medium?H very high?H 8¸2@fehK?? ?h ? ?`?˻V@??&8`]?˻V@?(@?cH@?ߠ?ߪ?Ќa?_e? ?D?͠?˻V@@x`?ح-M˔d6j??0??̴?(?U0?cH?8?cH?f?P?~p??H?8?8???8?(@Ě?=pIpO솗XXCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=C(C2)SC=C3 OSA$99c6447f-b782-45a7-862f-594c5e919a5641C1 6.0010376 1.09500003 15.7672997 -4.2343998 8.563899990N2 6.86706257 0.595000029 15.9561005 -4.112999927.23490C3 5.13501215 0.595000029 14.5896997 -3.61919999 9.199700360O4 6.0010376 2.0950000316.5667 -4.85580015 9.237199780C5 4.2689867 1.09500003 13.6666002 -4.40320015 9.868399620C6 5.13501215 -0.405000001 14.4014997 -2.23729992 9.118800160C7 3.40296125 0.595000029 12.5586004 -3.80929995 10.47220040O8 4.2689867 2.09500003 13.8622999 -5.75790024 9.946100230C9 4.2689867 -0.904999971 13.2866001 -1.62220001 9.686400410 C10 3.40296125 -0.405000001 12.3762999 -2.43779993 10.39509960 C11 4.2689867 -1.90499997 13.1296997-0.1008 9.677200320 O12 2.53693581 -0.904999971 11.2600002 -1.90690005 10.97990040 C13 5.13501215 -2.40499997 14.2210999 0.529699981 10.54430010 C14 3.40296125 -2.40499997 13.2558002 0.416299999 8.242799760C15 7.73308802 1.09500003 14.9091997 -3.55019999 6.366700170C16 6.86706257 -0.405000001 17.2171993 -4.53299999 6.605400090C17 8.59911346 0.595000029 14.8250999 -4.41940022 5.127900120C18 7.73308802 -0.904999971 16.9361992 -5.70609999 5.664299960S19 9.54533291 0.899732292 13.5620003 -4.33260012 3.908900020C20 8.59911346 -0.405000001 15.7159004 -5.37540007 4.803699970C21 10.1289425 0.0949999988 14.3197002 -5.62169981 2.985699890C22 9.54533291 -0.709732294 15.4203997 -6.02869987 3.609600070 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170 2.86602545 -2.714999910 3.7129612 -2.941935780! 8.13161659 1.56994760" 7.33455992 1.56994760# 6.25648165 -0.2973381280$ 6.65501022 -0.9876094460% 7.33455992 -1.379947540& 8.13161659 -1.379947540' 10.7489424 0.09499999880( 9.73794365 -1.29905498043                 !"#$%&'(  OSA$99c6447f-b782-45a7-862f-594c5e919a5641C1 6.0010376 1.09500003 15.7672997 -4.2343998 8.563899990N2 6.86706257 0.595000029 15.9561005 -4.112999927.23490C3 5.13501215 0.595000029 14.5896997 -3.61919999 9.199700360O4 6.0010376 2.0950000316.5667 -4.85580015 9.237199780C5 4.2689867 1.09500003 13.6666002 -4.40320015 9.868399620C6 5.13501215 -0.405000001 14.4014997 -2.23729992 9.118800160C7 3.40296125 0.595000029 12.5586004 -3.80929995 10.47220040O8 4.2689867 2.09500003 13.8622999 -5.75790024 9.946100230C9 4.2689867 -0.904999971 13.2866001 -1.62220001 9.686400410 C10 3.40296125 -0.405000001 12.3762999 -2.43779993 10.39509960 C11 4.2689867 -1.90499997 13.1296997-0.1008 9.677200320 O12 2.53693581 -0.904999971 11.2600002 -1.90690005 10.97990040 C13 5.13501215 -2.40499997 14.2210999 0.529699981 10.54430010 C14 3.40296125 -2.40499997 13.2558002 0.416299999 8.242799760C15 7.73308802 1.09500003 14.9091997 -3.55019999 6.366700170C16 6.86706257 -0.405000001 17.2171993 -4.53299999 6.605400090C17 8.59911346 0.595000029 14.8250999 -4.41940022 5.127900120C18 7.73308802 -0.904999971 16.9361992 -5.70609999 5.664299960S19 9.54533291 0.899732292 13.5620003 -4.33260012 3.908900020C20 8.59911346 -0.405000001 15.7159004 -5.37540007 4.803699970C21 10.1289425 0.0949999988 14.3197002 -5.62169981 2.985699890C22 9.54533291 -0.709732294 15.4203997 -6.02869987 3.609600070 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170 2.86602545 -2.714999910 3.7129612 -2.941935780! 8.13161659 1.56994760" 7.33455992 1.56994760# 6.25648165 -0.2973381280$ 6.65501022 -0.9876094460% 7.33455992 -1.379947540& 8.13161659 -1.379947540' 10.7489424 0.09499999880( 9.73794365 -1.29905498043                ! "!#"$#%$&%'&(')(*00Hd46a92a8-5d23-4991-9c72-c00d0a2e82b5Hd46a92a8-5d23-4991-9c72-c00d0a2e82b5ڷ=qHwC<@?5z]YH\Tp.z?z??z?z?R???RTTz?Q?Qz?(??zhigh?Glow?=p8:1{ @oHז&t?=A:R Compound115g9nM@B rSc eQrSc % ;Y h`l@keFp?QrC#@rCQѠI\@ Ԅ?Jw$AuhMKo6d } )V1?QVE ?E^ ?Y1?Ζ?o??k=??oI[ZWWWE ]E?W`y@+?8d+@]/{?1+?陙-?ə8:J[&A61.>(?z?T?zzzzz?zzz?z?zzzzzzzz?z?zno? yes? =8C  Hggz@z@z@z@z@z@z@z@z@z@z@-?\)+?z@8GzBϫ/L ?? ?) 2C9 pKi?P *2D6 affinity category?*KBBB category?@0BBB log([brain]:[blood])?=pHIA category?\@"Hyde pKi estimate?ҁP-gp category?@PPB90 category?`hERG pIC50?UlogP?m logS?)SڌFФXlz?Š??Š?g?;;`?O??sl?R ?Wa -Ā?T@&`???W? ?W??z@?m?j? ?+?ȱ9`@C, ?)Xx%U@ȀV]yy n| n| n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK???@??@?ʑ? ?Ֆ$j`?ʑ?`?Zغ5?d??ka@?(?z?z?z?zzz?z?z?R?R?z?T?Tno?G yes?\)8C  HggQQz@z`z@Q?z@?z@Q?z@?z@Qz@z@Q-? =+?Q8GzBϫ/L ?Ň?k!?6` 2C9 pKi?@*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?\@"Hyde pKi estimate?ׁ>P-gp category?PPB90 category?`AhERG pIC50?-logP?(logS?N@SڌFФXlz?z(Zn ?} ?b?[??1`?o`?gU?ţ?&?}?z`?}?&?ˉi?z?-'?ڋ?L``?Sl?E|?Ц?@?@@^?ɾ`x%U@ȀV]yy n| n| n| n| n| n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??W?x ?@?/@?/@?/@E@?C?@? `?M`??M`? `?Z] W?_K ?%ʀӧ?ʏa?ѣ )@?h?ʏa? ?*?*?D?ح-M˔d6jCT~?Z?D?t?T? ??D?p?{ ?{ ?h?{ ?{ ]?Z?D?ə4ĉ|?˭?=ĉ|?ʪ?tn n @2?=pIpO솗XrCNC(=O)C1=CC=CN=C1N2CCN(CC2)C(=O)C3=C(O)C=C(O)C(=C3)C(C)COSA$9a88ba46-9c51-4848-abfd-aa945de2f1b255C1 4.2689867 0.405000001 15.9224005 -4.24100018 8.577199940N2 5.13501215 0.904999971 16.1413994 -4.14239979 7.250999930C3 4.2689867 -0.595000029 14.7091999 -3.65170002 9.169300080O4 3.40296125 0.904999971 16.7240009 -4.82089996 9.284399990C5 3.40296125 -1.09500003 13.7975998 -4.45060015 9.83629990C6 5.13501215 -1.09500003 14.4756002 -2.27970004 9.048299790C7 3.40296125 -2.09500003 12.6555004 -3.88089991 10.39850040O8 2.53693581 -0.59500002914.0379 -5.79519987 9.953599930C9 5.13501215 -2.09500003 13.3267002 -1.69009995 9.573599820 C10 4.2689867 -2.59500003 12.4280005 -2.51909995 10.28170010 C11 6.0010376 -2.59500003 13.1177998 -0.175699994 9.521400450 O12 4.2689867 -3.59500003 11.2804003 -2.01309991 10.82629970 C13 6.86706257 -2.09500003 14.1591997 0.513700008 10.40509990 C14 6.0010376 -3.59500003 13.2707005 0.310699999 8.078900340C15 6.0010376 0.405000001 16.1453991 -2.83270001 6.581900120C16 5.13501215 1.90499997 16.3887005 -5.34130001 6.43559980C17 6.86706257 0.904999971 15.2054005 -2.90050006 5.373499870C18 6.0010376 2.40499997 15.4399004 -5.31570005 5.232500080N19 6.86706257 1.90499997 15.5893002 -4.03410006 4.521800040C20 7.73308802 2.40499997 14.8697996 -4.03289986 3.341200110N21 7.73308802 3.40499997 13.7077999 -3.40109992 3.278800010C22 8.59911346 1.90499997 15.3781004 -4.69740009 2.21180010C23 8.59911346 3.90499997 12.9898996 -3.37520003 2.172899960C24 9.46513939 2.40499997 14.6317997 -4.68209982 1.028200030C25 8.59911346 0.904999971 16.6744003 -5.397200112.2730C26 9.46513939 3.40499997 13.4216003 -4.01109982 1.022699950O27 7.73308802 0.405000001 16.8348999 -6.43440008 1.658900020N28 9.46513939 0.405000001 17.6814003 -4.88740015 3.009599920C29 9.46513939 -0.595000029 18.9556999 -5.60389996 3.103600030 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970! 3.7320509 -3.904999970" 7.17706251 -2.63193560# 7.40399837 -1.784999970$ 6.55706263 -1.558064340% 5.38103771 -3.595000030& 6.0010376 -4.215000150' 6.62103748 -3.595000030( 5.6025095 -0.06994759290) 6.39956617 -0.06994749610* 4.9229598 2.487609390+ 4.52443123 1.797338130, 7.07911491 0.3223905860- 7.47764349 1.012661930. 6.39956617 2.879947420/ 5.6025095 2.8799476600 8.59911346 4.525000101 10.0020752 2.0949997902 10.0020752 3.7150001503 10.0020752 0.71499997404 8.8451395 -0.59500002905 9.46513939 -1.2150000306 10.0851393 -0.595000029057           ! " # $ % & '()*+,-./0123456  OSA$9a88ba46-9c51-4848-abfd-aa945de2f1b255C1 4.2689867 0.405000001 15.9224005 -4.24100018 8.577199940N2 5.13501215 0.904999971 16.1413994 -4.14239979 7.250999930C3 4.2689867 -0.595000029 14.7091999 -3.65170002 9.169300080O4 3.40296125 0.904999971 16.7240009 -4.82089996 9.284399990C5 3.40296125 -1.09500003 13.7975998 -4.45060015 9.83629990C6 5.13501215 -1.09500003 14.4756002 -2.27970004 9.048299790C7 3.40296125 -2.09500003 12.6555004 -3.88089991 10.39850040O8 2.53693581 -0.59500002914.0379 -5.79519987 9.953599930C9 5.13501215 -2.09500003 13.3267002 -1.69009995 9.573599820 C10 4.2689867 -2.59500003 12.4280005 -2.51909995 10.28170010 C11 6.0010376 -2.59500003 13.1177998 -0.175699994 9.521400450 O12 4.2689867 -3.59500003 11.2804003 -2.01309991 10.82629970 C13 6.86706257 -2.09500003 14.1591997 0.513700008 10.40509990 C14 6.0010376 -3.59500003 13.2707005 0.310699999 8.078900340C15 6.0010376 0.405000001 16.1453991 -2.83270001 6.581900120C16 5.13501215 1.90499997 16.3887005 -5.34130001 6.43559980C17 6.86706257 0.904999971 15.2054005 -2.90050006 5.373499870C18 6.0010376 2.40499997 15.4399004 -5.31570005 5.232500080N19 6.86706257 1.90499997 15.5893002 -4.03410006 4.521800040C20 7.73308802 2.40499997 14.8697996 -4.03289986 3.341200110N21 7.73308802 3.40499997 13.7077999 -3.40109992 3.278800010C22 8.59911346 1.90499997 15.3781004 -4.69740009 2.21180010C23 8.59911346 3.90499997 12.9898996 -3.37520003 2.172899960C24 9.46513939 2.40499997 14.6317997 -4.68209982 1.028200030C25 8.59911346 0.904999971 16.6744003 -5.397200112.2730C26 9.46513939 3.40499997 13.4216003 -4.01109982 1.022699950O27 7.73308802 0.405000001 16.8348999 -6.43440008 1.658900020N28 9.46513939 0.405000001 17.6814003 -4.88740015 3.009599920C29 9.46513939 -0.595000029 18.9556999 -5.60389996 3.103600030 5.67194796 -0.7850000260 2.86602545 -2.4049999702 -0.9049999710 6.5379734 -2.904999970! 3.7320509 -3.904999970" 7.17706251 -2.63193560# 7.40399837 -1.784999970$ 6.55706263 -1.558064340% 5.38103771 -3.595000030& 6.0010376 -4.215000150' 6.62103748 -3.595000030( 5.6025095 -0.06994759290) 6.39956617 -0.06994749610* 4.9229598 2.487609390+ 4.52443123 1.797338130, 7.07911491 0.3223905860- 7.47764349 1.012661930. 6.39956617 2.879947420/ 5.6025095 2.8799476600 8.59911346 4.525000101 10.0020752 2.0949997902 10.0020752 3.7150001503 10.0020752 0.71499997404 8.8451395 -0.59500002905 9.46513939 -1.2150000306 10.0851393 -0.595000029057          ! " !# "$ #% $& %' &( ')(*)+*,+-,.-/.0/10213243546576800H5a53b8d5-2c12-46e4-b1a6-0c4feced12ddH5a53b8d5-2c12-46e4-b1a6-0c4feced12ddڷ=qHwC<@H@?5z]YH\Tp.z?z?z????R?z??z?z?zz?(?R?R?RR?(??zhigh?=plow?G8o}BЬr?=A:R Compound117g9nM@B ?D;?}`?D;?\@d#`?Y[e +T?*F G?žLv`)`w ?qF $AuhMKo6dT Ѷ{T bp?@8?¯tbdž?;̢`xz栀,ebDž#րG|g7ɠ@2\?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z?Rz?z?z?z?z?z?z?z?z?z?z?z?zno?yes?޸Q8C  Hggz`zz`Q33@zz`33@`z@?z?zRz`Rz?zz`-?ff`+?8GzBϫ/L ?к@?'?c 2C9 pKi?e`*2D6 affinity category?--@BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?6@P-gp category?dZPPB90 category? hERG pIC50?v`logP?logS?+SڌFФXlz? ? 1? ?K?t??Jj`?bn?w?Wi 9S`?o`?a<`?q ? Ҁ?ǝ?oN ????{@?: ?8d?8d@?Z`x%U@ȀV]yy ܀X*X*SX*X*\low? high? medium?䴵 very high? 8¸2@fehK?? ?{? ?? ?: ?ѥo? ?ɼԀor?&ؙ !??÷/Ґ? ?爉Д?to?_??:Q? ? @o`?ح-M˔d6j?.??.?3? p??2p? p?i2p? ????+?s?͡??Š??Ƃ???@F ?=pIpO솗XlCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC[N]3C=C(N=C3C2)C(F)(F)F OSA$f55badd7-6b4b-4530-923c-d67d2b5e56aa44C1 6.33012724 -0.810000002 15.8189001 -4.35879993 8.559000020N2 7.19615221 -0.31000000215.8834 -4.50460005 7.220699790C3 5.46410179 -0.310000002 14.6401997-3.7256 9.174900050O4 6.33012724 -1.80999994 16.7315998 -4.75449991 9.258299830C5 5.46410179 0.689999998 13.7132998 -4.49069977 9.860099790C6 4.59807634 -0.810000002 14.4549999 -2.34579992 9.058400150C7 4.59807634 1.19000006 12.6042995 -3.87969995 10.44480040O8 6.33012724 1.19000006 13.9061003-5.8434 9.972800250C9 3.7320509 -0.31000000213.3392 -1.71449995 9.606300350 C10 3.7320509 0.689999998 12.4250002 -2.51020002 10.33230020 C11 2.86602545 -0.810000002 13.1852999 -0.193499997 9.558099750 O12 2.86602545 1.19000006 11.3077002 -1.96270001 10.89949990 C132 -0.310000002 14.2747002 0.456699997 10.41329960 C14 2.86602545 -1.80999994 13.3177996 0.286900014 8.111499790C15 8.06217766 -0.810000002 17.1231003 -4.9612999 6.565899850C16 7.19615221 0.689999998 14.7174997 -4.21850014 6.370800020C17 8.92820358 -0.31000000217.3223 -4.09649992 5.341499810C18 8.06217766 1.19000006 15.0474997 -3.04369998 5.443200110N19 9.87442303 -0.614732325 18.3775997 -4.0243001 4.586200240N20 8.92820358 0.689999998 16.3810997 -3.2513001 4.857699870C21 10.4580317 0.189999998 18.1518002 -3.14510012 3.596199990C22 9.87442303 0.99473232 16.9060993 -2.65280008 3.75009990C23 11.4580317 0.189999998 19.1214008 -2.77419996 2.503700020 F24 11.4580317 -0.810000002 19.9531002 -3.86500001 2.228199960 F25 12.4580317 0.189999998 18.4120998 -2.42549992 1.349400040 F26 11.4580317 1.19000006 19.8988991 -1.68809998 2.919300080 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-0080! 1.69000006 -0.8469357490" 2.24602556 -1.809999940# 2.86602545 -2.429999830$ 3.48602533 -1.809999940% 7.66364908 -1.284947510& 8.46070576 -1.284947630' 6.98409986 1.272609470( 6.58557129 0.5823380950) 8.46070576 1.664947630* 7.66364908 1.664947630+ 10.0670338 1.58405495046              ! " # $%&'()*+  ]OSA$f55badd7-6b4b-4530-923c-d67d2b5e56aa44C1 6.33012724 -0.810000002 15.8189001 -4.35879993 8.559000020N2 7.19615221 -0.31000000215.8834 -4.50460005 7.220699790C3 5.46410179 -0.310000002 14.6401997-3.7256 9.174900050O4 6.33012724 -1.80999994 16.7315998 -4.75449991 9.258299830C5 5.46410179 0.689999998 13.7132998 -4.49069977 9.860099790C6 4.59807634 -0.810000002 14.4549999 -2.34579992 9.058400150C7 4.59807634 1.19000006 12.6042995 -3.87969995 10.44480040O8 6.33012724 1.19000006 13.9061003-5.8434 9.972800250C9 3.7320509 -0.31000000213.3392 -1.71449995 9.606300350 C10 3.7320509 0.689999998 12.4250002 -2.51020002 10.33230020 C11 2.86602545 -0.810000002 13.1852999 -0.193499997 9.558099750 O12 2.86602545 1.19000006 11.3077002 -1.96270001 10.89949990 C132 -0.310000002 14.2747002 0.456699997 10.41329960 C14 2.86602545 -1.80999994 13.3177996 0.286900014 8.111499790C15 8.06217766 -0.810000002 17.1231003 -4.9612999 6.565899850C16 7.19615221 0.689999998 14.7174997 -4.21850014 6.370800020C17 8.92820358 -0.31000000217.3223 -4.09649992 5.341499810C18 8.06217766 1.19000006 15.0474997 -3.04369998 5.443200110N19 9.87442303 -0.614732325 18.3775997 -4.0243001 4.586200240N20 8.92820358 0.689999998 16.3810997 -3.2513001 4.857699870C21 10.4580317 0.189999998 18.1518002 -3.14510012 3.596199990C22 9.87442303 0.99473232 16.9060993 -2.65280008 3.75009990C23 11.4580317 0.189999998 19.1214008 -2.77419996 2.503700020 F24 11.4580317 -0.810000002 19.9531002 -3.86500001 2.228199960 F25 12.4580317 0.189999998 18.4120998 -2.42549992 1.349400040 F26 11.4580317 1.19000006 19.8988991 -1.68809998 2.919300080 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-080! 1.69000006 -0.8469357490" 2.24602556 -1.809999940# 2.86602545 -2.429999830$ 3.48602533 -1.809999940% 7.66364908 -1.284947510& 8.46070576 -1.284947630' 6.98409986 1.272609470( 6.58557129 0.5823380950) 8.46070576 1.664947630* 7.66364908 1.664947630+ 10.0670338 1.58405495046            ! " !# "$ #% $&%'&(')(*)+*,+-00He1098159-20b8-4ba6-9445-664dea992e1bHe1098159-20b8-4ba6-9445-664dea992e1bڷ=qHwC<@?5z]YH\Tp.?????p?θQ?əz?Q@?Q@z?(?zz?P?z??Q@??`?Q@?P?(?P?P?Phigh?low?޸Q8GкBE>?=A:R Compound118g9nM@B ?D;?}`?D;?\@d#`?Y[e +T?*F G?žLv`)`w ?qF $AuhMKo6dT Ѷ{T bp?@8?¯tbdž?;̢`xz栀,ebDž#րG|g7ɠ@2\?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?z?z?z?z?Rz?z?z?z?z?z?z?z?z?z?z?z?zno?yes?޸Q8C  Hggz`zz`Q33@zz`33@`z@?z?zRz`Rz?zz`-?ff`+?8GzBϫ/L ?к@?'?c 2C9 pKi?e`*2D6 affinity category?--@BBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?6@P-gp category?dZPPB90 category? hERG pIC50?v`logP?logS?+SڌFФXlz? ? 1? ?K?t??Jj`?bn?w?Wi 9S`?o`?a<`?q ? Ҁ?ǝ?oN ????{@?: ?8d?8d@?Z`x%U@ȀV]yy ܀X*X*SX*X*\low? high? medium?䴵 very high? 8¸2@fehK?? ?{? ?? ?: ?ѥo? ?ɼԀor?&ؙ !??÷/Ґ? ?爉Д?to?_??:Q? ? @o`?ح-M˔d6j?.??.?3? p??2p? p?i2p? ????+?s?͡??Š??Ƃ???@F ?=pIpO솗XlCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CC[N]3C=C(N=C3C2)C(F)(F)F OSA$dff144b8-5a50-46d2-acad-8417aae2541744C1 6.33012724 -0.810000002 15.8189001 -4.35879993 8.558899880N2 7.19615221 -0.310000002 15.8832998 -4.50449991 7.220600130C3 5.46410179 -0.310000002 14.6401997 -3.72550011 9.174799920O4 6.33012724 -1.80999994 16.7315006 -4.75460005 9.258199690C5 5.46410179 0.689999998 13.7131996 -4.4907999 9.859900470C6 4.59807634 -0.810000002 14.4548998 -2.34590006 9.058199880C7 4.59807634 1.19000006 12.6042995 -3.87969995 10.44460010O8 6.33012724 1.19000006 13.9061003-5.8434 9.972700120C9 3.7320509 -0.310000002 13.3393002 -1.71459997 9.606200220 C10 3.7320509 0.689999998 12.4249001 -2.51029992 10.33220010 C11 2.86602545 -0.810000002 13.1851997 -0.193599999 9.557900430 O12 2.86602545 1.1900000611.3076 -1.96270001 10.89929960 C132 -0.31000000214.2746 0.456699997 10.41310020 C14 2.86602545 -1.80999994 13.3177996 0.286900014 8.111399650C15 8.06217766 -0.810000002 17.1229992 -4.9612999 6.565700050C16 7.19615221 0.689999998 14.7173996 -4.21850014 6.370800020C17 8.92820358 -0.310000002 17.3220005 -4.09639978 5.341300010C18 8.06217766 1.19000006 15.0473003 -3.04360008 5.443299770N19 9.87442303 -0.614732325 18.3773003 -4.0243001 4.585800170N20 8.92820358 0.689999998 16.3808002 -3.25139999 4.857600210C21 10.4580317 0.189999998 18.1513996 -3.14510012 3.595999960C22 9.87442303 0.99473232 16.9057007 -2.652600053.750C23 11.4580317 0.189999998 19.1208992 -2.77419996 2.503299950 F24 11.4580317 -0.810000002 19.9524002 -3.864900112.22770 F25 12.4580317 0.189999998 18.4113998 -2.42540002 1.349200010 F26 11.4580317 1.19000006 19.8985004 -1.68809998 2.918900010 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-0080! 1.69000006 -0.8469357490" 2.24602556 -1.809999940# 2.86602545 -2.429999830$ 3.48602533 -1.809999940% 7.66364908 -1.284947510& 8.46070576 -1.284947630' 6.98409986 1.272609470( 6.58557129 0.5823380950) 8.46070576 1.664947630* 7.66364908 1.664947630+ 10.0670338 1.58405495046              ! " # $%&'()*+  [OSA$dff144b8-5a50-46d2-acad-8417aae2541744C1 6.33012724 -0.810000002 15.8189001 -4.35879993 8.558899880N2 7.19615221 -0.310000002 15.8832998 -4.50449991 7.220600130C3 5.46410179 -0.310000002 14.6401997 -3.72550011 9.174799920O4 6.33012724 -1.80999994 16.7315006 -4.75460005 9.258199690C5 5.46410179 0.689999998 13.7131996 -4.4907999 9.859900470C6 4.59807634 -0.810000002 14.4548998 -2.34590006 9.058199880C7 4.59807634 1.19000006 12.6042995 -3.87969995 10.44460010O8 6.33012724 1.19000006 13.9061003-5.8434 9.972700120C9 3.7320509 -0.310000002 13.3393002 -1.71459997 9.606200220 C10 3.7320509 0.689999998 12.4249001 -2.51029992 10.33220010 C11 2.86602545 -0.810000002 13.1851997 -0.193599999 9.557900430 O12 2.86602545 1.1900000611.3076 -1.96270001 10.89929960 C132 -0.31000000214.2746 0.456699997 10.41310020 C14 2.86602545 -1.80999994 13.3177996 0.286900014 8.111399650C15 8.06217766 -0.810000002 17.1229992 -4.9612999 6.565700050C16 7.19615221 0.689999998 14.7173996 -4.21850014 6.370800020C17 8.92820358 -0.310000002 17.3220005 -4.09639978 5.341300010C18 8.06217766 1.19000006 15.0473003 -3.04360008 5.443299770N19 9.87442303 -0.614732325 18.3773003 -4.0243001 4.585800170N20 8.92820358 0.689999998 16.3808002 -3.25139999 4.857600210C21 10.4580317 0.189999998 18.1513996 -3.14510012 3.595999960C22 9.87442303 0.99473232 16.9057007 -2.652600053.750C23 11.4580317 0.189999998 19.1208992 -2.77419996 2.503299950 F24 11.4580317 -0.810000002 19.9524002 -3.864900112.22770 F25 12.4580317 0.189999998 18.4113998 -2.42540002 1.349200010 F26 11.4580317 1.19000006 19.8985004 -1.68809998 2.918900010 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-080! 1.69000006 -0.8469357490" 2.24602556 -1.809999940# 2.86602545 -2.429999830$ 3.48602533 -1.809999940% 7.66364908 -1.284947510& 8.46070576 -1.284947630' 6.98409986 1.272609470( 6.58557129 0.5823380950) 8.46070576 1.664947630* 7.66364908 1.664947630+ 10.0670338 1.58405495046            ! " !# "$ #% $&%'&(')(*)+*,+-00Hbcc2ec95-5b42-4d22-8786-0fff125e2729Hbcc2ec95-5b42-4d22-8786-0fff125e2729ڷ=qHwC<@?5z]YH\Tp.?????p?θQ?əz?Q@?Q@z?(?zz?P?z??Q@??`?Q@?P?(?P?P?Phigh?low?޸Q8-zO<i?=A:R Compound119g9nM@B cS#@?VcS#@j@8l Š?b@?= ,?ޣ?O(v<?B&Cv 0 [8D `lv.?b$AuhMKo6db϶=b腔8wv`?/d@a ? wq?JP@抔`R]3b@=@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?Rz?R?zz?zzz?z?z?R?R?z?z?z?Rno?33@yes?ٙ8C  Hgg Rz@R-? =+?Q8GzBϫ/L ?ŧM?N?3 2C9 pKi?`*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])? `HIA category?k`"Hyde pKi estimate?T*@P-gp category?(PPB90 category?@hERG pIC50?)logP?logS?SڌFФXlz?f??f? ?:? ?Ph>@?r`?t 9?&X~@?ƕK?fV??4? ??H? @&? x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??}@?V ?}@?kd?̳~?q@?| 4@?̳~?,`?gp@? @??O?ݯ? ?v ?̳~X'`! ?d`?ح-M˔d6j????f@?*?f@?*?*?*n??8?q?)??*?f@?)?*<VT@?=pIpO솗X^CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=C(C2)C=N[NH]3 OSA$98771af6-3ac4-48a0-8340-ebb8d0d95e5141C1 6.33012724 -0.810000002 15.7426004 -4.20440006 8.572299960N2 7.19615221 -0.310000002 15.8994999 -4.10440016 7.237400050C3 5.46410179 -0.310000002 14.5732002 -3.59060001 9.224399570O4 6.33012724 -1.80999994 16.5641003 -4.80530024 9.237700460C5 5.46410179 0.689999998 13.6428003 -4.37919998 9.877699850C6 4.59807634 -0.810000002 14.4000998 -2.20530009 9.174699780C7 4.59807634 1.19000006 12.5427999 -3.78670001 10.49709990O8 6.33012724 1.19000006 13.8238001 -5.73729992 9.924699780C9 3.7320509 -0.310000002 13.2931995 -1.59080005 9.75850010 C10 3.7320509 0.689999998 12.3753996 -2.41190004 10.45100020 C11 2.86602545 -0.81000000213.1531 -0.0678000003 9.783499720 O12 2.86602545 1.19000006 11.2664003 -1.88199997 11.05000020 C132 -0.310000002 14.2601995 0.531899989 10.65289970 C14 2.86602545 -1.80999994 13.2706003 0.478599995 8.359299660C15 8.06217766 -0.810000002 14.9372997 -3.34100008 6.42189980C16 7.19615221 0.689999998 17.0363998 -4.74919987 6.565599920C17 8.92820358 -0.310000002 14.6203003 -4.18249989 5.208300110C18 8.06217766 1.19000006 16.5216007 -5.86520004 5.647999760C19 8.92820358 0.689999998 15.3435001 -5.33430004 4.856400010C20 9.87442303 -0.614732325 13.6504002 -4.00040007 4.294700150N21 9.87442303 0.99473232 14.8225002 -5.82159996 3.766799930N22 10.4580317 0.189999998 13.7503004 -4.9994998 3.388900040 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-0080 1.69000006 -0.8469357490 2.24602556 -1.809999940 2.86602545 -2.429999830 3.48602533 -1.809999940! 7.66364908 -1.284947510" 8.46070576 -1.284947630# 6.98409986 1.272609470$ 6.58557129 0.5823380950% 8.46070576 1.664947630& 7.66364908 1.664947630' 10.0670338 -1.204054950( 10.0670338 1.58405495043                 !"#$%&'(  .OSA$98771af6-3ac4-48a0-8340-ebb8d0d95e5141C1 6.33012724 -0.810000002 15.7426004 -4.20440006 8.572299960N2 7.19615221 -0.310000002 15.8994999 -4.10440016 7.237400050C3 5.46410179 -0.310000002 14.5732002 -3.59060001 9.224399570O4 6.33012724 -1.80999994 16.5641003 -4.80530024 9.237700460C5 5.46410179 0.689999998 13.6428003 -4.37919998 9.877699850C6 4.59807634 -0.810000002 14.4000998 -2.20530009 9.174699780C7 4.59807634 1.19000006 12.5427999 -3.78670001 10.49709990O8 6.33012724 1.19000006 13.8238001 -5.73729992 9.924699780C9 3.7320509 -0.310000002 13.2931995 -1.59080005 9.75850010 C10 3.7320509 0.689999998 12.3753996 -2.41190004 10.45100020 C11 2.86602545 -0.81000000213.1531 -0.0678000003 9.783499720 O12 2.86602545 1.19000006 11.2664003 -1.88199997 11.05000020 C132 -0.310000002 14.2601995 0.531899989 10.65289970 C14 2.86602545 -1.80999994 13.2706003 0.478599995 8.359299660C15 8.06217766 -0.810000002 14.9372997 -3.34100008 6.42189980C16 7.19615221 0.689999998 17.0363998 -4.74919987 6.565599920C17 8.92820358 -0.310000002 14.6203003 -4.18249989 5.208300110C18 8.06217766 1.19000006 16.5216007 -5.86520004 5.647999760C19 8.92820358 0.689999998 15.3435001 -5.33430004 4.856400010C20 9.87442303 -0.614732325 13.6504002 -4.00040007 4.294700150N21 9.87442303 0.99473232 14.8225002 -5.82159996 3.766799930N22 10.4580317 0.189999998 13.7503004 -4.9994998 3.388900040 4.59807634 -1.429999950 4.59807634 1.810000060 6.33012724 1.809999940 2.86602545 -0.1899999980 2.86602545 1.809999940 2.30999994 0.2269357590 1.46306419-1.42131542e-080 1.69000006 -0.8469357490 2.24602556 -1.809999940 2.86602545 -2.429999830 3.48602533 -1.809999940! 7.66364908 -1.284947510" 8.46070576 -1.284947630# 6.98409986 1.272609470$ 6.58557129 0.5823380950% 8.46070576 1.664947630& 7.66364908 1.664947630' 10.0670338 -1.204054950( 10.0670338 1.58405495043                ! "!#"$#%$&%'&(')(*00H93121d76-8410-4f86-9aa9-5c648edc6a5aH93121d76-8410-4f86-9aa9-5c648edc6a5aڷ=qHwC<@"?5z]YH\Tp.?? ??@? =`?@?R??R?(zz?R?R???R?zhigh?ff`low?8,.N]LЫ ?=A:R Compound120g9nM@B r>|@U?LJy` p`U4UF@=Gʯ5@? b@c0ܟ6kf `ed@?p莠p莠 $AuhMKo6d| wϕK`)W*Ѡo@w?Nxғo@?D.? Ѡ6@?s2H`Ѡ'#I#I@@?8d+@]/{>۽_ ۺ@쭧`>쭧`쭧`쭧`ۺ@쭧`>쭧`쭧`>>+?-? 8:J[&A61.>(?z?z?z?z?z?z?z?z?z?33?z?z?z?z?z?z?z?z?z?z?z?z?z?T?Tno?ٙyes?33@8C  Hgg?zR@R@R@R@?z?z?zR@?zR@R@?z?z?zR@?zR@?z?z-?z+?Q8GzBϫ/L ?P|?]?> 2C9 pKi?B`*2D6 affinity category?BBB category?0BBB log([brain]:[blood])?=pHIA category?t "Hyde pKi estimate?P-gp category?=pPPB90 category?`hERG pIC50?logP?@logS?'9`SڌFФXlz?S{?̩L? ?M`~`?(I?!?dN`?9?L ?Ġm?r?D ?}@?: ’/?6W?Rb ?y? ?p???Ж ?}@?}@@֢@?LȀx%U@ȀV]yy ?1?1?1?1?-t?1?1??1?low?Ehigh? medium?H very high?H 8¸2@fehK??32?q?6?) E@?H6?˨Ԓ ?ŋp?P@?`?9 ? ?6?N ?^?ի`Ԕ?˨?Д ٫@?w^@?˨?m?|?|@G?ح-M˔d6j?,?Ā???Ȁ?S?@r??? ??@?`?S?u ?@?I@UP?S?@??n?n@6?=pIpO솗XpCCOC(=O)C1=C[N]2CCN(CC2=N1)C(=O)C3=C(O)C=C(O)C(=C3)C(C)CCOSA$3d321450-0dbd-4977-b2d6-995930ba69c850C1 6.33012724 -0.866025388 15.8114004 -4.28480005 8.543399810N2 7.19615221 -0.366025418 16.0447998 -4.11880016 7.226500030C3 5.46410179 -0.366025418 14.6267996 -3.66820002 9.164899830O4 6.33012724 -1.86602545 16.5760994 -4.94789982 9.217599870C5 5.46410179 0.633974612 13.6988001 -4.44999981 9.829299930C6 4.59807634 -0.866025388 14.4371996 -2.28710008 9.074700360C7 4.59807634 1.1339745512.5843 -3.85470009 10.41959950O8 6.33012724 1.13397455 13.8958998 -5.8039999 9.916299820C9 3.7320509 -0.366025418 13.3161001 -1.67069995 9.628499980 C10 3.7320509 0.633974612 12.4004002 -2.48390007 10.33310030 C11 2.86602545 -0.866025388 13.1568003 -0.149599999 9.609499930 O12 2.86602545 1.13397455 11.2779999 -1.95159996 10.90460010 C132 -0.36602541814.2423 0.487800002 10.47900010 C14 2.86602545 -1.86602545 13.2901001 0.359100014 8.172800060C15 8.06217766 -0.866025388 15.0431995 -3.48040009 6.353000160C16 7.19615221 0.633974612 17.3085995 -4.56379986 6.619900230C17 8.92820358 -0.366025418 14.9785004 -4.2979002 5.081799980C18 8.06217766 1.13397455 17.0168991 -5.67449999 5.605199810N19 9.87442303 -0.67075771114.1004 -4.20580006 4.132100110N20 8.92820358 0.63397461215.8764 -5.273900034.76580C21 10.4580317 0.13397459714.4031 -5.11329985 3.166300060C22 9.87442303 0.938706934 15.5241003 -5.78369999 3.567399980C23 11.4580317 0.133974597 13.6590996 -5.33330011 1.915599940O24 11.9580317 -0.732050836 12.7375002 -4.59819984 1.619400020O25 11.95803171 13.9996004 -6.34989977 1.098799940C26 12.95803171 13.2054005 -6.52320004 -0.1044000010C27 13.4580317 1.86602545 12.2860003 -7.73479986 0.06159999970 4.59807634 -1.486025330 4.59807634 1.753974560 6.33012724 1.753974560 2.86602545 -0.2460253830 2.86602545 1.753974560 2.30999994 0.1709103440! 1.46306419 -0.05602544550" 1.69000006 -0.9029611950# 2.24602556 -1.866025450$ 2.86602545 -2.486025330% 3.48602533 -1.866025450& 7.66364908 -1.34097290' 8.46070576 -1.340973020( 6.98409986 1.216584090) 6.58557129 0.5263127680* 8.46070576 1.608922120+ 7.66364908 1.608922120, 10.0670338 1.528029560- 12.8503695 0.3894191980. 13.5406408 0.7879475360/ 13.9949675 1.5560255100 13.7680321 2.4029612501 12.9210958 2.17602539052             ! " # $ %&'()*+,-./01 OSA$3d321450-0dbd-4977-b2d6-995930ba69c850C1 6.33012724 -0.866025388 15.8114004 -4.28480005 8.543399810N2 7.19615221 -0.366025418 16.0447998 -4.11880016 7.226500030C3 5.46410179 -0.366025418 14.6267996 -3.66820002 9.164899830O4 6.33012724 -1.86602545 16.5760994 -4.94789982 9.217599870C5 5.46410179 0.633974612 13.6988001 -4.44999981 9.829299930C6 4.59807634 -0.866025388 14.4371996 -2.28710008 9.074700360C7 4.59807634 1.1339745512.5843 -3.85470009 10.41959950O8 6.33012724 1.13397455 13.8958998 -5.8039999 9.916299820C9 3.7320509 -0.366025418 13.3161001 -1.67069995 9.628499980 C10 3.7320509 0.633974612 12.4004002 -2.48390007 10.33310030 C11 2.86602545 -0.866025388 13.1568003 -0.149599999 9.609499930 O12 2.86602545 1.13397455 11.2779999 -1.95159996 10.90460010 C132 -0.36602541814.2423 0.487800002 10.47900010 C14 2.86602545 -1.86602545 13.2901001 0.359100014 8.172800060C15 8.06217766 -0.866025388 15.0431995 -3.48040009 6.353000160C16 7.19615221 0.633974612 17.3085995 -4.56379986 6.619900230C17 8.92820358 -0.366025418 14.9785004 -4.2979002 5.081799980C18 8.06217766 1.13397455 17.0168991 -5.67449999 5.605199810N19 9.87442303 -0.67075771114.1004 -4.20580006 4.132100110N20 8.92820358 0.63397461215.8764 -5.273900034.76580C21 10.4580317 0.13397459714.4031 -5.11329985 3.166300060C22 9.87442303 0.938706934 15.5241003 -5.78369999 3.567399980C23 11.4580317 0.133974597 13.6590996 -5.33330011 1.915599940O24 11.9580317 -0.732050836 12.7375002 -4.59819984 1.619400020O25 11.95803171 13.9996004 -6.34989977 1.098799940C26 12.95803171 13.2054005 -6.52320004 -0.1044000010C27 13.4580317 1.86602545 12.2860003 -7.73479986 0.06159999970 4.59807634 -1.486025330 4.59807634 1.753974560 6.33012724 1.753974560 2.86602545 -0.2460253830 2.86602545 1.753974560 2.30999994 0.1709103440! 1.46306419 -0.05602544550" 1.69000006 -0.9029611950# 2.24602556 -1.866025450$ 2.86602545 -2.486025330% 3.48602533 -1.866025450& 7.66364908 -1.34097290' 8.46070576 -1.340973020( 6.98409986 1.216584090) 6.58557129 0.5263127680* 8.46070576 1.608922120+ 7.66364908 1.608922120, 10.0670338 1.528029560- 12.8503695 0.3894191980. 13.5406408 0.7879475360/ 13.9949675 1.5560255100 13.7680321 2.4029612501 12.9210958 2.17602539052           ! " !# "$ #% $& %'&(')(*)+*,+-,.-/.0/1021300H3f225834-7d75-4667-ab19-d2dfab30a619H3f225834-7d75-4667-ab19-d2dfab30a619ڷ=qHwC<@\ ?5z]YH\Tp.?z??(?Qz?Q??Q?z?z?z?z?z?R? =@?33?z???z?Q?@?z@?z?zhigh?޸Qlow?8eӲ>J/! H?=A:R Compound121g9nM@B cS#@?VcS#@j@8l Š?b@?= ,?ޣ?O(v<?B&Cv 0 ؀ n`R .?b$AuhMKo6db϶=b腔8wv`?/d@a ? wq?JP@抔`R]3b@=@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?Rz?R?zz?zz?z?z?R?R?z?R?z?zno?Gyes?=p8C  Hggz@z@z@@@z@(Qz@-?Q+?z@8GzBϫ/L ?՞`?<1`?c 2C9 pKi?P`*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])? `HIA category?k`"Hyde pKi estimate?JpP-gp category?b@PPB90 category?ThERG pIC50?@logP?logS?SڌFФXlz?ͦ?+?ͦ???ͫ ?"e?U/?@à? 9?ƈ@?k ?n?V@?@?C?S@?9, @X@?x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??}@?V ?}@?kd?̳~?q@?| 4@?̳~?,`?gp@? @??O?ݯ? ?v ! X'`?̳~?d`?ح-M˔d6j????*?*?*?*`?*?*n@??8?V?)??*?*?)VT<?*@K?=pIpO솗X^CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=C(C2)[NH]N=C3 OSA$b0b7bc22-94ed-45c4-a0be-a37026fac3dc41C1 6.0010376 1.09500003 15.5784998 -4.1718998 8.526900290N2 6.86706257 0.59500002915.7198 -4.03590012 7.193399910C3 5.13501215 0.595000029 14.4371996 -3.54390001 9.214400290O4 6.0010376 2.09500003 16.3904991 -4.81699991 9.161700250C5 4.2689867 1.09500003 13.5115004 -4.32200003 9.886799810C6 5.13501215 -0.405000001 14.2859001 -2.15560007 9.179200170C7 3.40296125 0.595000029 12.4384003 -3.71630001 10.53960040O8 4.2689867 2.09500003 13.6709995 -5.68330002 9.919300080C9 4.2689867 -0.904999971 13.2054005 -1.52740002 9.796799660 C10 3.40296125 -0.405000001 12.2926998 -2.33859992 10.50780010 C11 4.2689867 -1.9049999713.0913-0.00260000001 9.836400030 O12 2.53693581 -0.904999971 11.2089996 -1.79489994 11.14009950 C13 5.13501215 -2.40499997 14.2179003 0.570800006 10.69839950 C14 3.40296125 -2.40499997 13.2021999 0.554099977 8.415699960C15 7.73308802 1.0950000314.6306 -3.47189999 6.375599860C16 6.86706257 -0.405000001 16.9648991 -4.44119978 6.526599880C17 8.59911346 0.595000029 14.4889002 -4.35419989 5.157000060C18 7.73308802 -0.904999971 16.6837997 -5.63189983 5.601299760N19 9.54533291 0.899732292 13.5375004 -4.36119986 4.270699980C20 8.59911346 -0.405000001 15.4274998 -5.33930016 4.806900020N21 10.1289425 0.0949999988 13.8347998 -5.35020018 3.320600030C22 9.54533291 -0.709732294 15.0012999 -5.93349981 3.676000120 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170 2.86602545 -2.714999910 3.7129612 -2.941935780! 8.13161659 1.56994760" 7.33455992 1.56994760# 6.25648165 -0.2973381280$ 6.65501022 -0.9876094460% 7.33455992 -1.379947540& 8.13161659 -1.379947540' 9.73794365 1.489054920( 9.73794365 -1.29905498043                 !"#$%&'(  "OSA$b0b7bc22-94ed-45c4-a0be-a37026fac3dc41C1 6.0010376 1.09500003 15.5784998 -4.1718998 8.526900290N2 6.86706257 0.59500002915.7198 -4.03590012 7.193399910C3 5.13501215 0.595000029 14.4371996 -3.54390001 9.214400290O4 6.0010376 2.09500003 16.3904991 -4.81699991 9.161700250C5 4.2689867 1.09500003 13.5115004 -4.32200003 9.886799810C6 5.13501215 -0.405000001 14.2859001 -2.15560007 9.179200170C7 3.40296125 0.595000029 12.4384003 -3.71630001 10.53960040O8 4.2689867 2.09500003 13.6709995 -5.68330002 9.919300080C9 4.2689867 -0.904999971 13.2054005 -1.52740002 9.796799660 C10 3.40296125 -0.405000001 12.2926998 -2.33859992 10.50780010 C11 4.2689867 -1.9049999713.0913-0.00260000001 9.836400030 O12 2.53693581 -0.904999971 11.2089996 -1.79489994 11.14009950 C13 5.13501215 -2.40499997 14.2179003 0.570800006 10.69839950 C14 3.40296125 -2.40499997 13.2021999 0.554099977 8.415699960C15 7.73308802 1.0950000314.6306 -3.47189999 6.375599860C16 6.86706257 -0.405000001 16.9648991 -4.44119978 6.526599880C17 8.59911346 0.595000029 14.4889002 -4.35419989 5.157000060C18 7.73308802 -0.904999971 16.6837997 -5.63189983 5.601299760N19 9.54533291 0.899732292 13.5375004 -4.36119986 4.270699980C20 8.59911346 -0.405000001 15.4274998 -5.33930016 4.806900020N21 10.1289425 0.0949999988 13.8347998 -5.35020018 3.320600030C22 9.54533291 -0.709732294 15.0012999 -5.93349981 3.676000120 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170 2.86602545 -2.714999910 3.7129612 -2.941935780! 8.13161659 1.56994760" 7.33455992 1.56994760# 6.25648165 -0.2973381280$ 6.65501022 -0.9876094460% 7.33455992 -1.379947540& 8.13161659 -1.379947540' 9.73794365 1.489054920( 9.73794365 -1.29905498043                ! "!#"$#%$&%'&(')(*00H9ae8d5ae-00f8-410f-b78f-0fda31e1783aH9ae8d5ae-00f8-410f-b78f-0fda31e1783aڷ=qHwC<@?5z]YH\Tp.?R? ?R?z`??z`?R@?R@?R@? =zz?R?R?R@?R@?z?z?R@high?`low?p8`>L#$?a?=A:R Compound122g9nM@B z)rz)1Ix> ?`?b1@?`?? //̀-^$?Mm/$`?2$$AuhMKo6d[ ǯs[ 2<#9S0@? #vc?J?z1N?䙀@7?ETu0@D ;=?u@է?8d+@]/{WWy@WWWWWW+?q@-?8:J[&A61.>(????z?z?z?z?R?z?R?R?z?R??z?z?z?R?z?R?z?z?z?z?Rno?\ yes?G8C  Hggz-?ff`+?8GzBϫ/L ?L`?EQ?>( 2C9 pKi? *2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?հZ"Hyde pKi estimate?C:P-gp category?PPB90 category?ThERG pIC50?|`logP?( logS?젻SڌFФXlz?Y/`?(?Y/`?Ҙ?OI@? ,?5@?`?r ڶ?\`?>?Co?8?y?|4?cV1<`? ?&?ztK@@?jp`x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??ι[@??ι[@?~?ʏ?`?D1}`?ʏ?q0`?&(??@?E@?q'?ϓdK? Tߠ!@?D?#?}?𼘀?ح-M˔d6j5~5?)?)?)?)??)?)?q@?hMC?)??)?)?w?@B?=pIpO솗XnCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=N[C](=O)[NH]C(=C3C2)O OSA$7ca429d2-3182-487e-b862-e44bd2a4bc6944C1 7.26217651 -1.08894992 16.0538006 -4.37340021 8.487099650N2 6.39808512 -0.585615516 16.1870003 -4.44019985 7.147600170C3 8.13012314 -0.592291713 14.8451996 -3.77349997 9.078000070O4 7.25832224 -2.0889425316.9291 -4.81279993 9.207799910C5 8.99421501 -1.09562612 13.9498997 -4.55649996 9.784799580C6 8.13397789 0.407700866 14.5995998 -2.40799999 8.915900230C7 9.86216068 -0.59896791 12.8121996 -3.9767000710.34550O8 8.99036026 -2.09561872 14.2020998 -5.89480019 9.942299840C9 9.00192356 0.904359043 13.4544001 -1.80949998 9.43920040 C10 9.86601543 0.40102464 12.5726995 -2.62100005 10.18780040 C11 9.00577831 1.90435159 13.2332001 -0.299100012 9.340700150 O12 10.7339621 0.897682846 11.4296999 -2.10549998 10.73309990 C13 8.141686442.40768614.2746 0.42559999210.19590 C14 9.87372398 2.4010098 13.3737001 0.142800003 7.882699970C15 5.49201822 -1.09946132 17.3176994 -5.13770008 6.52500010C16 6.39808512 0.456015319 15.2004995-3.8211 6.245699880C17 4.59807634 -0.564800084 17.8631992 -4.3105998 5.389900210C18 5.49201822 0.969861209 15.9147997 -2.72600007 5.454800130C19 3.7320509 -1.06480014 19.1047993 -4.69899988 4.818200110C20 4.59807634 0.435199916 17.2280006 -3.23250008 4.902599810O21 3.7320509 -2.06480002 19.7015991 -5.66709995 5.254000190N22 2.86602545 -0.564800084 19.6191998 -3.99399996 3.793299910N23 3.7320509 0.935199916 17.7849998 -2.54629993 3.847800020C24 2.86602545 0.435199916 18.9556007 -2.92639995 3.312299970O252 0.935199916 19.4221001 -2.29859996 2.381299970 7.59824085 0.7197681670 10.3978977 -0.911035240 9.5260973 -2.4076860 9.54151535 1.592284320 11.2696981 0.5856155160 8.45375347 2.943422790 7.6059494 2.719753270 7.82961893 1.871949080! 10.1816521 1.862883210" 10.4118509 2.708938120# 9.5657959 2.939136270$ 5.08742046 -1.569249390% 5.88564348 -1.578480120& 7.0089407 0.3499227760' 6.60714054 1.039706830( 5.88564396 1.448879960) 5.08742046 1.439649220* 3.19511509 -2.374800210+ 2.32908964 -0.874800086046               ! " #$%&'()*+  OSA$7ca429d2-3182-487e-b862-e44bd2a4bc6944C1 7.26217651 -1.08894992 16.0538006 -4.37340021 8.487099650N2 6.39808512 -0.585615516 16.1870003 -4.44019985 7.147600170C3 8.13012314 -0.592291713 14.8451996 -3.77349997 9.078000070O4 7.25832224 -2.0889425316.9291 -4.81279993 9.207799910C5 8.99421501 -1.09562612 13.9498997 -4.55649996 9.784799580C6 8.13397789 0.407700866 14.5995998 -2.40799999 8.915900230C7 9.86216068 -0.59896791 12.8121996 -3.9767000710.34550O8 8.99036026 -2.09561872 14.2020998 -5.89480019 9.942299840C9 9.00192356 0.904359043 13.4544001 -1.80949998 9.43920040 C10 9.86601543 0.40102464 12.5726995 -2.62100005 10.18780040 C11 9.00577831 1.90435159 13.2332001 -0.299100012 9.340700150 O12 10.7339621 0.897682846 11.4296999 -2.10549998 10.73309990 C13 8.141686442.40768614.2746 0.42559999210.19590 C14 9.87372398 2.4010098 13.3737001 0.142800003 7.882699970C15 5.49201822 -1.09946132 17.3176994 -5.13770008 6.52500010C16 6.39808512 0.456015319 15.2004995-3.8211 6.245699880C17 4.59807634 -0.564800084 17.8631992 -4.3105998 5.389900210C18 5.49201822 0.969861209 15.9147997 -2.72600007 5.454800130C19 3.7320509 -1.06480014 19.1047993 -4.69899988 4.818200110C20 4.59807634 0.435199916 17.2280006 -3.23250008 4.902599810O21 3.7320509 -2.06480002 19.7015991 -5.66709995 5.254000190N22 2.86602545 -0.564800084 19.6191998 -3.99399996 3.793299910N23 3.7320509 0.935199916 17.7849998 -2.54629993 3.847800020C24 2.86602545 0.435199916 18.9556007 -2.92639995 3.312299970O252 0.935199916 19.4221001 -2.29859996 2.381299970 7.59824085 0.7197681670 10.3978977 -0.911035240 9.5260973 -2.4076860 9.54151535 1.592284320 11.2696981 0.5856155160 8.45375347 2.943422790 7.6059494 2.719753270 7.82961893 1.871949080! 10.1816521 1.862883210" 10.4118509 2.708938120# 9.5657959 2.939136270$ 5.08742046 -1.569249390% 5.88564348 -1.578480120& 7.0089407 0.3499227760' 6.60714054 1.039706830( 5.88564396 1.448879960) 5.08742046 1.439649220* 3.19511509 -2.374800210+ 2.32908964 -0.874800086046             ! " !# "$ #%$&%'&(')(*)+*,+-00H1998334d-c20e-4a1f-b202-17cc8d5f0e87H1998334d-c20e-4a1f-b202-17cc8d5f0e87ڷ=qHwC<@`?5z]YH\Tp.?R?z?R?R@?@?R@?(?z???zz?z?z??(?녀?(?high?`low?p8/3M/ܥӺ?=A:R Compound123g9nM@B sc]sE) ?@q?up/? ڀ`ϩ `f_?a;wt@$AuhMKo6dwrˬwrH㫝gӀ?L`HϠ?pu {t ?E` Ϡԫ`?$@y?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?z?z?z?z?R?z?R?z?z?z?z?z?z?R?R?z?R???zno?Gyes?=p8C  Hggz@z@z@z@z@z-?Q+?z@8GzBϫ/L ?å?I&?Ϡ@ 2C9 pKi?K@*2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?=pHIA category?k`"Hyde pKi estimate?P-gp category?b@PPB90 category?5?hERG pIC50? logP?Y@logS?`SڌFФXlz??А??t?W??%?`?` ?̛U@?k ????7??Gр?cۥy@S ?Mx%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK??G?铂@?G??^5?Z ?$@ԋ ?^5?! T@?R)n`?1?*?V`?(?4?@?! Fr`H`@?U?ح-M˔d6j1u@1?????p???p??s ?j1???j? ?@?p@ ?=pIpO솗XdCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=C(C2)C(=N[NH]3)O OSA$8b95f1b1-61ea-45eb-a268-3b69b0c6381442C1 6.0010376 1.09500003 15.8311005 -4.19360018 8.586199760N2 6.86706257 0.59500002916.0042 -4.08290005 7.254099850C3 5.13501215 0.595000029 14.6469002 -3.59669995 9.227100370O4 6.0010376 2.09500003 16.6501007 -4.79059982 9.258199690C5 4.2689867 1.09500003 13.7180004 -4.39919996 9.865400310C6 5.13501215 -0.405000001 14.4581003 -2.21329999 9.181799890C7 3.40296125 0.595000029 12.6037998 -3.82270002 10.47439960O8 4.2689867 2.0950000313.9143 -5.75540018 9.90830040C9 4.2689867 -0.904999971 13.3372002 -1.61459994 9.755200390 C10 3.40296125 -0.405000001 12.4209003 -2.44980001 10.43270020 C11 4.2689867 -1.90499997 13.1789999 -0.0935999975 9.785599710 O12 2.53693581 -0.904999971 11.2986002 -1.93560004 11.02089980 C13 5.13501215 -2.4049999714.2781 0.516200006 10.65789990 C14 3.40296125 -2.40499997 13.2910004 0.459399998 8.363400460C15 7.73308802 1.0950000315.2486-3.0855 6.474599840C16 6.86706257 -0.405000001 16.9559002 -4.94969988 6.543499950C17 8.59911346 0.595000029 14.7566004 -3.7743001 5.224299910C18 7.73308802 -0.904999971 16.1865005 -5.84789991 5.566699980C19 9.54533291 0.899732292 13.8283005 -3.30539989 4.292900090C20 8.59911346 -0.405000001 15.1750002 -5.00099993 4.821899890O21 9.85599613 1.85025263 13.1760998 -2.11310005 4.34359980N22 10.1289425 0.0949999988 13.6962004 -4.21939993 3.358799930N23 9.54533291 -0.709732294 14.5390997 -5.29540014 3.674700020 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170 2.86602545 -2.714999910! 3.7129612 -2.941935780" 8.13161659 1.56994760# 7.33455992 1.56994760$ 6.25648165 -0.2973381280% 6.65501022 -0.9876094460& 7.33455992 -1.379947540' 8.13161659 -1.379947540( 10.4626694 1.978108290) 9.73794365 -1.29905498044                 !"#$%&'()  tOSA$8b95f1b1-61ea-45eb-a268-3b69b0c6381442C1 6.0010376 1.09500003 15.8311005 -4.19360018 8.586199760N2 6.86706257 0.59500002916.0042 -4.08290005 7.254099850C3 5.13501215 0.595000029 14.6469002 -3.59669995 9.227100370O4 6.0010376 2.09500003 16.6501007 -4.79059982 9.258199690C5 4.2689867 1.09500003 13.7180004 -4.39919996 9.865400310C6 5.13501215 -0.405000001 14.4581003 -2.21329999 9.181799890C7 3.40296125 0.595000029 12.6037998 -3.82270002 10.47439960O8 4.2689867 2.0950000313.9143 -5.75540018 9.90830040C9 4.2689867 -0.904999971 13.3372002 -1.61459994 9.755200390 C10 3.40296125 -0.405000001 12.4209003 -2.44980001 10.43270020 C11 4.2689867 -1.90499997 13.1789999 -0.0935999975 9.785599710 O12 2.53693581 -0.904999971 11.2986002 -1.93560004 11.02089980 C13 5.13501215 -2.4049999714.2781 0.516200006 10.65789990 C14 3.40296125 -2.40499997 13.2910004 0.459399998 8.363400460C15 7.73308802 1.0950000315.2486-3.0855 6.474599840C16 6.86706257 -0.405000001 16.9559002 -4.94969988 6.543499950C17 8.59911346 0.595000029 14.7566004 -3.7743001 5.224299910C18 7.73308802 -0.904999971 16.1865005 -5.84789991 5.566699980C19 9.54533291 0.899732292 13.8283005 -3.30539989 4.292900090C20 8.59911346 -0.405000001 15.1750002 -5.00099993 4.821899890O21 9.85599613 1.85025263 13.1760998 -2.11310005 4.34359980N22 10.1289425 0.0949999988 13.6962004 -4.21939993 3.358799930N23 9.54533291 -0.709732294 14.5390997 -5.29540014 3.674700020 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170 2.86602545 -2.714999910! 3.7129612 -2.941935780" 8.13161659 1.56994760# 7.33455992 1.56994760$ 6.25648165 -0.2973381280% 6.65501022 -0.9876094460& 7.33455992 -1.379947540' 8.13161659 -1.379947540( 10.4626694 1.978108290) 9.73794365 -1.29905498044               ! " !#"$#%$&%'&(')(*)+00Haaff2873-1503-4046-85c7-7ca6343bc41aHaaff2873-1503-4046-85c7-7ca6343bc41aڷ=qHwC<@I?5z]YH\Tp.??R??R? ?R?z? =? =z?zR?R?R? =? =?z? =zzhigh? low? =8 20&BYK?=A:R Compound124g9nM@B @? d@P} sf?s ?<$!?Ux?<ޠ??o @bR`z`c XM\`ݎ?b$AuhMKo6dҖ̒πҖ]@]` ?Ūt]`@?iOY?{$?i׀D!@CW-kz@]`‡?”C`@?8d+@]/{?ݝ+?@-?e8:J[&A61.>(?z?z?zzzz?zz?z?z?z?zz?zzno? @yes?Q8C  Hggz`z`z`z`z`z-?ff`+?8GzBϫ/L ??t?G 2C9 pKi?ﺓ *2D6 affinity category?*KBBB category?0BBB log([brain]:[blood])?襁 HIA category?k`"Hyde pKi estimate?@P-gp category?ZPPB90 category?ff`hERG pIC50?ologP?)logS?SڌFФXlz?`?ab?`?6C ?7 ?s`?E 4Q?/)?@?|[`?e(?-@?΀??z@??E`?P@?I-@kd?x%U@ȀV]yy n| n| n| n| n| low? "high?Bɠ medium? very high?Bɠ8¸2@fehK???3??14 ?.?nc`?* Ơ?.?Qи?QׄS?A?@?Ś?йC?ʟ\?Aπ_?.ա?k?`?ح-M˔d6j`TTTTTT?<@ȀTTc@TT@i?=pIpO솗XhCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=C(C2)N=C[NH][C]3=O |OSA$487bb207-5737-4f34-b5dd-3b7ab6b763d943C1 6.0010376 1.09500003 15.8467999 -4.26520014 8.578900340N2 6.86706257 0.595000029 16.0599003 -4.16839981 7.251699920C3 5.13501215 0.595000029 14.6473999 -3.65549994 9.178600310O4 6.0010376 2.09500003 16.6420994-4.8599 9.280599590C5 4.2689867 1.0950000313.7156 -4.44210005 9.832300190C6 5.13501215 -0.405000001 14.4475002 -2.27659988 9.078399660C7 3.40296125 0.595000029 12.5869999 -3.85330009 10.40190030O8 4.2689867 2.09500003 13.9229002 -5.79379988 9.929300310C9 4.2689867 -0.904999971 13.3127003 -1.66709995 9.611499790 C10 3.40296125 -0.405000001 12.3929996 -2.48460007 10.30580040 C11 4.2689867 -1.90499997 13.1408005 -0.147499993 9.582200050 O12 2.53693581 -0.904999971 11.2573004 -1.95910001 10.85690020 C13 5.13501215 -2.40499997 14.2153997 0.504199982 10.45489980 C14 3.40296125 -2.40499997 13.2791004 0.353799999 8.143300060C15 7.73308802 1.09500003 15.0974998 -3.49729991 6.370800020C16 6.86706257 -0.405000001 17.2710991 -4.72679996 6.627200130C17 8.59911346 0.595000029 14.8889999 -4.32119989 5.12550020C18 7.73308802 -0.904999971 16.8344002 -5.83379984 5.667799950N19 9.49305534 1.12966132 13.8746996 -3.98699999 4.31300020C20 8.59911346 -0.40500000115.6826 -5.37160015 4.807000160C21 10.3991222 0.615815401 13.6316996 -4.63660002 3.209000110C22 9.49305534 -0.939661264 15.4244003 -6.07280016 3.604500060N23 10.3991222 -0.425815433 14.3933001 -5.68139982 2.829299930O24 9.48149204 -1.93959439 16.1238003 -7.01639986 3.275099990 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170! 2.86602545 -2.714999910" 3.7129612 -2.941935780# 8.13161659 1.56994760$ 7.33455992 1.56994760% 6.25648165 -0.2973381280& 6.65501022 -0.9876094460' 7.33455992 -1.379947540( 8.13161659 -1.379947540) 10.9348593 0.9278827310* 10.9348593 -0.737882733045                ! "#$%&'()*  OSA$487bb207-5737-4f34-b5dd-3b7ab6b763d943C1 6.0010376 1.09500003 15.8467999 -4.26520014 8.578900340N2 6.86706257 0.595000029 16.0599003 -4.16839981 7.251699920C3 5.13501215 0.595000029 14.6473999 -3.65549994 9.178600310O4 6.0010376 2.09500003 16.6420994-4.8599 9.280599590C5 4.2689867 1.0950000313.7156 -4.44210005 9.832300190C6 5.13501215 -0.405000001 14.4475002 -2.27659988 9.078399660C7 3.40296125 0.595000029 12.5869999 -3.85330009 10.40190030O8 4.2689867 2.09500003 13.9229002 -5.79379988 9.929300310C9 4.2689867 -0.904999971 13.3127003 -1.66709995 9.611499790 C10 3.40296125 -0.405000001 12.3929996 -2.48460007 10.30580040 C11 4.2689867 -1.90499997 13.1408005 -0.147499993 9.582200050 O12 2.53693581 -0.904999971 11.2573004 -1.95910001 10.85690020 C13 5.13501215 -2.40499997 14.2153997 0.504199982 10.45489980 C14 3.40296125 -2.40499997 13.2791004 0.353799999 8.143300060C15 7.73308802 1.09500003 15.0974998 -3.49729991 6.370800020C16 6.86706257 -0.405000001 17.2710991 -4.72679996 6.627200130C17 8.59911346 0.595000029 14.8889999 -4.32119989 5.12550020C18 7.73308802 -0.904999971 16.8344002 -5.83379984 5.667799950N19 9.49305534 1.12966132 13.8746996 -3.98699999 4.31300020C20 8.59911346 -0.40500000115.6826 -5.37160015 4.807000160C21 10.3991222 0.615815401 13.6316996 -4.63660002 3.209000110C22 9.49305534 -0.939661264 15.4244003 -6.07280016 3.604500060N23 10.3991222 -0.425815433 14.3933001 -5.68139982 2.829299930O24 9.48149204 -1.93959439 16.1238003 -7.01639986 3.275099990 5.67194796 -0.7150000330 2.86602545 0.9050000310 3.7320509 2.404999970 4.2689867 -2.5249998602 -0.5950000290 4.82501221 -2.941935780 5.67194796 -2.714999910 5.44501209 -1.868064170 3.09296131 -1.868064170! 2.86602545 -2.714999910" 3.7129612 -2.941935780# 8.13161659 1.56994760$ 7.33455992 1.56994760% 6.25648165 -0.2973381280& 6.65501022 -0.9876094460' 7.33455992 -1.379947540( 8.13161659 -1.379947540) 10.9348593 0.9278827310* 10.9348593 -0.737882733045              ! " !# "$#%$&%'&(')(*)+*,00H04a86f11-2c52-4259-ab58-bf13dacbf975H04a86f11-2c52-4259-ab58-bf13dacbf975ڷ=qHwC<@m`?5z]YH\Tp.?R??z@??zz?R?R?zzz?z?z?R?Rz?RR?zhigh?low?8CardViewStatesGGHSP90 Score@g @qp Page 1@f @1333333MS Shell Dlg 22@1333333@f @^9MS Shell Dlg 22Structure@a{M1@f @T/|c@^@SMS Shell Dlg 22NHyde pKi + Oral Non CNS Scoring Profile@k33334@f @1333333MS Shell Dlg 22"Hyde pKi estimate@m@V @1333333MS Shell Dlg 22hERG pIC50@V @m@V @1333333MS Shell Dlg 22logP@f @1333333MS Shell Dlg 22@1333333@f @]:*MS Shell Dlg 22@aj܃{@f @]3*F MS Shell Dlg 22@g @qp@e @1333333MS Shell Dlg 22n of N (--%)@1333333@e @^9MS Shell Dlg 22@aC33333@e @^9MS Shell Dlg 22"Hyde pKi estimateHSP90 Score|Y0l|L݄1<#o@y@2SRpIݸ-cg@e@@A5Q~BewR@7n jJK{V\d@@3*H, E @R@ƚ^L#$?a@e@@øHkwFElCaaIR@Shc}BӈgSMaM@@bO5Sމ@e@@,1K D2} @y@lqP }B+]-rUR@,N|eA9[F@y@Al.uGΩĆG*쑁@e@@D3D+jGQR@ܿۦIE@@-a6JAnoq@@,% ІA3\hR@U=E8',@e@@i|A/xL#+iw@y@j>0L;@y@ OIՑSsmsR@$$E *l>_@e@@X_2 EAjR@:RI 5@y@GFV@@X?l[A㨱Və$@e@@bD0e3@e@@3*`ѝJu;5R@p 20&BYK@@ø GS:yKWc@e@@ݷfNЧ"c\@e@@6ϴ̤F擨s[u@y@6PeLƒQ@@IocK{a2qR@AoQ@Le@"@y@p:٩"NO%3+R@ eӲ>J/! HR@øU Fj\' R@JJBA7@@Y(EY.R@X_ظDiw OR@dp5Bmy7v@@3(G35R@iFU34@@DKIRR|Od@e@@:JY;3E覆=($@e@@K͆@@eB@,ˤ/a@e@@XML鷁a@e@@ @zٳ\K@@IL.U@y@XDJ %hR@i LFB0+K@e@R@:1{ @oHז&t@y@eW&| G/"TK@@p>R\CˈnϝT@y@y6$M Kn@@IVMP9K"@e@@"1+MA3<@@ N/9#DdtR@,f+N|qP@y@XJKFR@y@˺y&8A9R@Ds~F@퍃`@y@:GкBE>@e@@./@إߑɆ @@uQE0@e@@e$JJBH/(p@e@@SV6 CtVb@y@$MM}p~w@e@@jCB-^R@cM|Cc=F%@@SIܘ<7f@y@,$~pwsFJT-+e@y@[hoYE/5En}R@: 12Kڟx@y@3DE$3Fq_K@y@BIކ]O ۥv@y@D4J=w,{#1@@iUN5p@y@s`MUAI_ȓV@y@~ I:$@??@I@??ff`@Q@??@V CountCalibri@(2((((((((((((((((((Calibri@(2((((((((((((((((((@Y@4@$KtJRgi֨F;LSm+hZJGS"|_eFKtJRgiSingle colour!!ffFFFFFF֨F;LSm+h@VQ?>>OO???@4Count vs Hyde pKi estimateCalibri@(2((((((": %Bˈʭ~]p22 serialization::archive 15 1 0 0 0 0 0 0 0 1 0 1 0 1 1Calibri@(2((((((@$@$@$@$;Q?>>OO???@R?>>OO???@@@4Count vs Hyde pKi estimateBf/e/e*NHyde pKi + Oral Non CNS Scoring ProfileNHyde pKi + Oral Non CNS Scoring Profile8Oral Non CNS Scoring Profile "Hyde pKi estimate@??@??@ H@logSb__BIOFOCUS__logS_3f92bbaba650ea90765323358dc53767??????@!HIA categoryr__BIOFOCUS__HIA_category_54a507608dba628340d32f1dfa4a150a?333336!-+logPb__BIOFOCUS__logP_7f386de520a9b5ed36f3f316692b6bb11?ٙ?ٙ@ ??@ ?ٙ?ٙ\ @hERG pIC50n__BIOFOCUS__hERG_pIC50_8141cd003b19c56eae1efbf895eb98f7@??@?333333?333333@@"*2D6 affinity category__BIOFOCUS__2D6_affinity_category_3a5194f7bd1fe7cfddb3513664be5064?333334?333334low mediumhighvery high2C9 pKi,__BIOFOCUS__2C9_pKi_RF,@??@?ffffff?ffffff@@@4A@P-gp category8__BIOFOCUS__P$gp_category_RF?333334enoyesPPB90 categoryx__BIOFOCUS__PPB_90Thresh_RF_de67fc13b77ccb91aba1844be90d89ff?əJlowhighBBB category4__BIOFOCUS_BBB_category_RF?(\(~R-+0BBB log([brain]:[blood])2__BIOFOCUS__BBB_cont_2012???zG{?zG{33@? =??NHyde pKi + Oral Non CNS Scoring Profile8Oral Non CNS Scoring Profile "Hyde pKi estimate@??@??@ H@logSb__BIOFOCUS__logS_3f92bbaba650ea90765323358dc53767??????@!HIA categoryr__BIOFOCUS__HIA_category_54a507608dba628340d32f1dfa4a150a?333336!-+logPb__BIOFOCUS__logP_7f386de520a9b5ed36f3f316692b6bb11?ٙ?ٙ@ ??@ ?ٙ?ٙ\ @hERG pIC50n__BIOFOCUS__hERG_pIC50_8141cd003b19c56eae1efbf895eb98f7@??@?333333?333333@@"*2D6 affinity category__BIOFOCUS__2D6_affinity_category_3a5194f7bd1fe7cfddb3513664be5064?333334?333334low mediumhighvery high2C9 pKi,__BIOFOCUS__2C9_pKi_RF,@??@?ffffff?ffffff@@@4A@P-gp category8__BIOFOCUS__P$gp_category_RF?333334enoyesPPB90 categoryx__BIOFOCUS__PPB_90Thresh_RF_de67fc13b77ccb91aba1844be90d89ff?əJlowhighBBB category4__BIOFOCUS_BBB_category_RF?(\(~R-+0BBB log([brain]:[blood])2__BIOFOCUS__BBB_cont_2012???zG{?zG{33@? =??@g @qp Page 1@f @1333333MS Shell Dlg 22@1333333@f @^9MS Shell Dlg 22Structure@a{M1@f @T/|c@^@SMS Shell Dlg 22NHyde pKi + Oral Non CNS Scoring Profile@k33334@f @1333333MS Shell Dlg 22"Hyde pKi estimate@m@V @1333333MS Shell Dlg 22hERG pIC50@V @m@V @1333333MS Shell Dlg 22logP@f @1333333MS Shell Dlg 22@1333333@f @]:*MS Shell Dlg 22@aj܃{@f @]3*F MS Shell Dlg 22@g @qp@e @1333333MS Shell Dlg 22n of N (--%)@1333333@e @^9MS Shell Dlg 22@aC33333@e @^9MS Shell Dlg 22"Hyde pKi estimate<Custom>@g @qp Page 1@f @1333333MS Shell Dlg 22@1333333@f @^9MS Shell Dlg 22Structure@a{M1@f @T/|c@^@SMS Shell Dlg 22NHyde pKi + Oral Non CNS Scoring Profile@k33334@f @1333333MS Shell Dlg 22"Hyde pKi estimate@m@V @1333333MS Shell Dlg 22hERG pIC50@V @m@V @1333333MS Shell Dlg 22logP@f @1333333MS Shell Dlg 22@1333333@f @]:*MS Shell Dlg 22@aj܃{@f @]3*F MS Shell Dlg 22@g @qp@e @1333333MS Shell Dlg 22n of N (--%)@1333333@e @^9MS Shell Dlg 22@aC33333@e @^9MS Shell Dlg 22"Hyde pKi estimateHSP90 Score@`@f Page 1@^@1333333MS Shell Dlg 22@1333333@^@^fffffhMS Shell Dlg 22Structure@aY@^@1333333MS Shell Dlg 22"Hyde pKi estimate@^@1333333MS Shell Dlg 22@1333333@^@PoMS Shell Dlg 22@U:;@^@QMFMS Shell Dlg 22@`@f@\@1333333MS Shell Dlg 22n of N (--%)@1333333@\@Q*tQMS Shell Dlg 22@V4A@\@Q0%MS Shell Dlg 22"Hyde pKi estimateHSP90 ActivityiHEADER CHAPERONE 06-JUL-10 2XJX TITLE STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND COMPND MOL_ID: 1; COMPND 2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 9-236; COMPND 5 SYNONYM: HSP90, HEAT SHOCK 86 KDA, HSP 86, HSP86, RENAL CARCINOMA COMPND 6 ANTIGEN NY-REN-38; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) KEYWDS CHAPERONE, ATP BINDING DOMAIN, STRESS RESPONSE EXPDTA X-RAY DIFFRACTION AUTHOR C.W.MURRAY,M.G.CARR,O.CALLAGHAN,G.CHESSARI,M.CONGREVE,S.COWAN, AUTHOR 2 J.E.COYLE,R.DOWNHAM,E.FIGUEROA,M.FREDERICKSON,B.GRAHAM,R.MCMENAMIN, AUTHOR 3 M.A.OBRIEN,S.PATEL,T.R.PHILLIPS,G.WILLIAMS,A.J.WOODHEAD, AUTHOR 4 A.J.A.WOOLFORD REVDAT 4 18-FEB-15 2XJX 1 AUTHOR HETNAM HETSYN FORMUL REVDAT 3 24-APR-13 2XJX 1 TITLE REMARK VERSN REVDAT 2 13-JUL-11 2XJX 1 JRNL REMARK REVDAT 1 11-AUG-10 2XJX 0 JRNL AUTH A.J.WOODHEAD,H.ANGOVE,M.G.CARR,G.CHESSARI,M.CONGREVE, JRNL AUTH 2 J.E.COYLE,J.COSME,B.GRAHAM,P.J.DAY,R.DOWNHAM,L.FAZAL, JRNL AUTH 3 R.FELTELL,E.FIGUEROA,M.FREDERICKSON,J.LEWIS,R.MCMENAMIN, JRNL AUTH 4 C.W.MURRAY,M.A.O'BRIEN,L.PARRA,S.PATEL,T.PHILLIPS,D.C.REES, JRNL AUTH 5 S.RICH,D.M.SMITH,G.TREWARTHA,M.VINKOVIC,B.WILLIAMS, JRNL AUTH 6 A.J.WOOLFORD JRNL TITL DISCOVERY OF (2,4-DIHYDROXY-5-ISOPROPYLPHENYL)-[5- JRNL TITL 2 (4-METHYLPIPERAZIN-1-YLMETHYL)-1,3-DIHYDROISOINDOL- JRNL TITL 3 2-YL]METHANONE (AT13387), A NOVEL INHIBITOR OF THE JRNL TITL 4 MOLECULAR CHAPERONE HSP90 BY FRAGMENT BASED DRUG DESIGN. JRNL REF J.MED.CHEM. V. 53 5956 2010 JRNL REFN ISSN 0022-2623 JRNL PMID 20662534 JRNL DOI 10.1021/JM100060B REMARK 2 REMARK 2 RESOLUTION. 1.66 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : BUSTER-TNT 2.5.1 REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER, REMARK 3 : PACIOREK,ROVERSI,SMART,VONRHEIN,WOMACK, REMARK 3 : MATTHEWS,TEN EYCK,TRONRUD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.66 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 43.99 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0 REMARK 3 COMPLETENESS FOR RANGE (%) : 96.46 REMARK 3 NUMBER OF REFLECTIONS : 20155 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.1577 REMARK 3 R VALUE (WORKING SET) : 0.1550 REMARK 3 FREE R VALUE : 0.2076 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.0 REMARK 3 FREE R VALUE TEST SET COUNT : 1012 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 9 REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 1.66 REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 1.76 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 96.46 REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 3164 REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.1968 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 3010 REMARK 3 BIN R VALUE (WORKING SET) : 0.1948 REMARK 3 BIN FREE R VALUE : 0.2332 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 4.87 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 154 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1765 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 30 REMARK 3 SOLVENT ATOMS : 198 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 18.279 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 22.03 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -1.08742065 REMARK 3 B22 (A**2) : 0.13840185 REMARK 3 B33 (A**2) : 0.94901880 REMARK 3 B12 (A**2) : 0.00000000 REMARK 3 B13 (A**2) : -6.93572824 REMARK 3 B23 (A**2) : 0.00000000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : NULL REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : NULL REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : NULL REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : NULL REMARK 3 REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797 REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : NULL REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : NULL REMARK 3 REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15 REMARK 3 TERM COUNT WEIGHT FUNCTION. REMARK 3 BOND LENGTHS : NULL ; NULL ; NULL REMARK 3 BOND ANGLES : NULL ; NULL ; NULL REMARK 3 TORSION ANGLES : NULL ; NULL ; NULL REMARK 3 TRIGONAL CARBON PLANES : NULL ; NULL ; NULL REMARK 3 GENERAL PLANES : NULL ; NULL ; NULL REMARK 3 ISOTROPIC THERMAL FACTORS : NULL ; NULL ; NULL REMARK 3 BAD NON-BONDED CONTACTS : NULL ; NULL ; NULL REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL REMARK 3 CHIRAL IMPROPER TORSION : NULL ; NULL ; NULL REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL REMARK 3 IDEAL-DIST CONTACT TERM : NULL ; NULL ; NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.011 REMARK 3 BOND ANGLES (DEGREES) : 1.394 REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : NULL REMARK 3 OTHER TORSION ANGLES (DEGREES) : 16.228 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2XJX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-JUL-10. REMARK 100 THE PDBE ID CODE IS EBI-44517. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ESRF REMARK 200 BEAMLINE : ID23-1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD (QUANTUM 315R) REMARK 200 DETECTOR MANUFACTURER : ADSC REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 20868 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.66 REMARK 200 RESOLUTION RANGE LOW (A) : 43.99 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.0 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 96.6 REMARK 200 DATA REDUNDANCY : 3.3 REMARK 200 R MERGE (I) : 0.06 REMARK 200 R SYM (I) : NULL REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NONE REMARK 200 REMARK 200 REMARK: NONE REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 22.19 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.59 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 20.52500 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 MET A -12 REMARK 465 GLY A -11 REMARK 465 SER A -10 REMARK 465 SER A -9 REMARK 465 HIS A -8 REMARK 465 HIS A -7 REMARK 465 HIS A -6 REMARK 465 HIS A -5 REMARK 465 HIS A -4 REMARK 465 HIS A -3 REMARK 465 SER A -2 REMARK 465 SER A -1 REMARK 465 GLY A 0 REMARK 465 LEU A 1 REMARK 465 VAL A 2 REMARK 465 PRO A 3 REMARK 465 ARG A 4 REMARK 465 GLY A 5 REMARK 465 SER A 6 REMARK 465 HIS A 7 REMARK 465 MET A 8 REMARK 465 ASP A 9 REMARK 465 GLN A 10 REMARK 465 ASP A 232 REMARK 465 ASP A 233 REMARK 465 GLU A 234 REMARK 465 ALA A 235 REMARK 465 GLU A 236 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 MET A 12 -95.77 62.23 REMARK 500 THR A 94 41.19 -108.29 REMARK 500 ALA A 166 -141.17 65.43 REMARK 500 GLU A 178 107.58 -48.56 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE XJX A1232 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2CDD RELATED DB: PDB REMARK 900 HUMAN HSP90 WITH 4-(4-(2,3-DIHYDRO- REMARK 900 BENZOL(1,4)DIOXIN-6-YL)-5-METHYL-1H- REMARK 900 PYRAZOL-3-YL)-6-ETHYL-BENZENE-1,3-DIOL REMARK 900 RELATED ID: 1YES RELATED DB: PDB REMARK 900 HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN REMARK 900 " CONFORMATION REMARK 900 RELATED ID: 1UY9 RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 8-BENZO[1,3] REMARK 900 DIOXOL-,5-YLMETHYL-9-BUTYL-9H-PURIN-6- REMARK 900 YLAMINE REMARK 900 RELATED ID: 1BYQ RELATED DB: PDB REMARK 900 HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG REMARK 900 RELATED ID: 2BSM RELATED DB: PDB REMARK 900 NOVEL, POTENT SMALL MOLECULE INHIBITORS OF REMARK 900 THE MOLECULAR CHAPERONE HSP90 DISCOVERED REMARK 900 THROUGH STRUCTURE-BASED DESIGN REMARK 900 RELATED ID: 1OSF RELATED DB: PDB REMARK 900 HUMAN HSP90 IN COMPLEX WITH 17-DESMETHOXY- REMARK 900 17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN REMARK 900 RELATED ID: 2WI3 RELATED DB: PDB REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE REMARK 900 INHIBITORS OF THE HSP90 CHAPERONE REMARK 900 RELATED ID: 1UY8 RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3- REMARK 900 TRIMETHOXY-BENZYL)-9H-PURIN-6YLAMINE REMARK 900 RELATED ID: 2BUG RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF THE TPR DOMAIN FROM REMARK 900 PROTEIN PHOSPHATASE 5 IN COMPLEX WITH HSP90 REMARK 900 DERIVED PEPTIDE REMARK 900 RELATED ID: 2WI4 RELATED DB: PDB REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE REMARK 900 INHIBITORS OF THE HSP90 CHAPERONE REMARK 900 RELATED ID: 2UWD RELATED DB: PDB REMARK 900 INHIBITION OF THE HSP90 MOLECULAR CHAPERONE REMARK 900 IN VITRO AND IN VIVO BY NOVEL, SYNTHETIC REMARK 900 , POTENT RESORCINYLIC PYRAZOLE, ISOXAZOLE AMIDE REMARK 900 ANALOGS REMARK 900 RELATED ID: 2XHX RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 2WI7 RELATED DB: PDB REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE REMARK 900 INHIBITORS OF THE HSP90 CHAPERONE REMARK 900 RELATED ID: 2BT0 RELATED DB: PDB REMARK 900 NOVEL, POTENT SMALL MOLECULE INHIBITORS OF REMARK 900 THE MOLECULAR CHAPERONE HSP90 DISCOVERED REMARK 900 THROUGH STRUCTURE-BASED DESIGN REMARK 900 RELATED ID: 1YER RELATED DB: PDB REMARK 900 HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, " REMARK 900 CLOSED" CONFORMATION REMARK 900 RELATED ID: 2XDU RELATED DB: PDB REMARK 900 STRUCTUE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 1UYG RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY- REMARK 900 BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE REMARK 900 RELATED ID: 2BZ5 RELATED DB: PDB REMARK 900 STRUCTURE-BASED DISCOVERY OF A NEW CLASS REMARK 900 OF HSP90 INHIBITORS REMARK 900 RELATED ID: 2CCU RELATED DB: PDB REMARK 900 HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4- REMARK 900 METHANESULPHONYL-BENZYL)-PIERAZIN-1-YL)-1H- REMARK 900 PYRAZOL-3-YL)-BENZENE-1,3-DIOL REMARK 900 RELATED ID: 2XDS RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 2XDX RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 2CCS RELATED DB: PDB REMARK 900 HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN- REMARK 900 1-YL-1H-PYRAZOL-3-YL)-BENZENE-1,2-DIOL REMARK 900 RELATED ID: 1UYF RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4, REMARK 900 5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4- REMARK 900 YLNYL-9H-PURIN-6-YLAMINE REMARK 900 RELATED ID: 1YC3 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA REMARK 900 COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES REMARK 900 RELATED ID: 1UYI RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY- REMARK 900 BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6- REMARK 900 YLAMINE REMARK 900 RELATED ID: 1UYD RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2- REMARK 900 CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN- REMARK 900 6-YLAMINE REMARK 900 RELATED ID: 2BYI RELATED DB: PDB REMARK 900 3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE- REMARK 900 4-CARBOXAMIDES AS INHIBITORS OF THE HSP90 REMARK 900 MOLECULAR CHAPERONE REMARK 900 RELATED ID: 2XDL RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 2WI2 RELATED DB: PDB REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE REMARK 900 INHIBITORS OF THE HSP90 CHAPERONE REMARK 900 RELATED ID: 1UY6 RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4, REMARK 900 5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE REMARK 900 RELATED ID: 2VCI RELATED DB: PDB REMARK 900 4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE REMARK 900 INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR REMARK 900 THE TREATMENT OF CANCER REMARK 900 RELATED ID: 2WI1 RELATED DB: PDB REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE REMARK 900 INHIBITORS OF THE HSP90 CHAPERONE REMARK 900 RELATED ID: 2VCJ RELATED DB: PDB REMARK 900 4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE REMARK 900 INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR REMARK 900 THE TREATMENT OF CANCER REMARK 900 RELATED ID: 1YC4 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA REMARK 900 COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES REMARK 900 RELATED ID: 2C2L RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE CHIP U-BOX E3 REMARK 900 UBIQUITIN LIGASE REMARK 900 RELATED ID: 2FWZ RELATED DB: PDB REMARK 900 STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO REMARK 900 THE POTENT WATERSOLUBLE INHIBITOR PU-H71 REMARK 900 RELATED ID: 2XDK RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 1UYH RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5- REMARK 900 DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6- REMARK 900 YLAMINE REMARK 900 RELATED ID: 2XJG RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 1UYK RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 8-BENZO[1,3] REMARK 900 DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H- REMARK 900 PURIN-6-YLAMINE REMARK 900 RELATED ID: 2CCT RELATED DB: PDB REMARK 900 HUMAN HSP90 WITH 5-(5-CHLORO-2,4- REMARK 900 DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL-2H- REMARK 900 PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE REMARK 900 RELATED ID: 2FWY RELATED DB: PDB REMARK 900 STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO REMARK 900 THE POTENT WATERSOLUBLE INHIBITOR PU-H64 REMARK 900 RELATED ID: 1UYL RELATED DB: PDB REMARK 900 STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE- REMARK 900 BASED INHIBITOR BINDING TO HSP90 ISOFORMS REMARK 900 RELATED ID: 1UYE RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4, REMARK 900 5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H- REMARK 900 PURIN-6-YLAMINE REMARK 900 RELATED ID: 2WI6 RELATED DB: PDB REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE REMARK 900 INHIBITORS OF THE HSP90 CHAPERONE REMARK 900 RELATED ID: 2XAB RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH AN INHIBITOR BOUND REMARK 900 RELATED ID: 1YC1 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA REMARK 900 COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES REMARK 900 RELATED ID: 2XHR RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 1UYC RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5- REMARK 900 DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE REMARK 900 RELATED ID: 2XHT RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND REMARK 900 RELATED ID: 1UY7 RELATED DB: PDB REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(4- REMARK 900 METHOXY-BENZYL)-9H-PURIN-6-YLAMINE REMARK 900 RELATED ID: 1YET RELATED DB: PDB REMARK 900 GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN- REMARK 900 BINDING DOMAIN REMARK 900 RELATED ID: 2JJC RELATED DB: PDB REMARK 900 HSP90 ALPHA ATPASE DOMAIN WITH BOUND SMALL REMARK 900 MOLECULE FRAGMENT REMARK 900 RELATED ID: 2BYH RELATED DB: PDB REMARK 900 3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE- REMARK 900 4-CARBOXAMIDES AS INHIBITORS OF THE HSP90 REMARK 900 MOLECULAR CHAPERONE REMARK 900 RELATED ID: 2WI5 RELATED DB: PDB REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE REMARK 900 INHIBITORS OF THE HSP90 CHAPERONE REMARK 900 RELATED ID: 2XJJ RELATED DB: PDB REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE REMARK 900 INHIBITOR BOUND DBREF 2XJX A 9 236 UNP P07900 HS90A_HUMAN 9 236 SEQADV 2XJX MET A -12 UNP P07900 EXPRESSION TAG SEQADV 2XJX GLY A -11 UNP P07900 EXPRESSION TAG SEQADV 2XJX SER A -10 UNP P07900 EXPRESSION TAG SEQADV 2XJX SER A -9 UNP P07900 EXPRESSION TAG SEQADV 2XJX HIS A -8 UNP P07900 EXPRESSION TAG SEQADV 2XJX HIS A -7 UNP P07900 EXPRESSION TAG SEQADV 2XJX HIS A -6 UNP P07900 EXPRESSION TAG SEQADV 2XJX HIS A -5 UNP P07900 EXPRESSION TAG SEQADV 2XJX HIS A -4 UNP P07900 EXPRESSION TAG SEQADV 2XJX HIS A -3 UNP P07900 EXPRESSION TAG SEQADV 2XJX SER A -2 UNP P07900 EXPRESSION TAG SEQADV 2XJX SER A -1 UNP P07900 EXPRESSION TAG SEQADV 2XJX GLY A 0 UNP P07900 EXPRESSION TAG SEQADV 2XJX LEU A 1 UNP P07900 EXPRESSION TAG SEQADV 2XJX VAL A 2 UNP P07900 EXPRESSION TAG SEQADV 2XJX PRO A 3 UNP P07900 EXPRESSION TAG SEQADV 2XJX ARG A 4 UNP P07900 EXPRESSION TAG SEQADV 2XJX GLY A 5 UNP P07900 EXPRESSION TAG SEQADV 2XJX SER A 6 UNP P07900 EXPRESSION TAG SEQADV 2XJX HIS A 7 UNP P07900 EXPRESSION TAG SEQADV 2XJX MET A 8 UNP P07900 EXPRESSION TAG SEQRES 1 A 249 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY SEQRES 2 A 249 LEU VAL PRO ARG GLY SER HIS MET ASP GLN PRO MET GLU SEQRES 3 A 249 GLU GLU GLU VAL GLU THR PHE ALA PHE GLN ALA GLU ILE SEQRES 4 A 249 ALA GLN LEU MET SER LEU ILE ILE ASN THR PHE TYR SER SEQRES 5 A 249 ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER SEQRES 6 A 249 SER ASP ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR SEQRES 7 A 249 ASP PRO SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE SEQRES 8 A 249 ASN LEU ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE SEQRES 9 A 249 VAL ASP THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE SEQRES 10 A 249 ASN ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA SEQRES 11 A 249 PHE MET GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET SEQRES 12 A 249 ILE GLY GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU SEQRES 13 A 249 VAL ALA GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP SEQRES 14 A 249 ASP GLU GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER SEQRES 15 A 249 PHE THR VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG SEQRES 16 A 249 GLY THR LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR SEQRES 17 A 249 GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS SEQRES 18 A 249 LYS HIS SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE SEQRES 19 A 249 VAL GLU LYS GLU ARG ASP LYS GLU VAL SER ASP ASP GLU SEQRES 20 A 249 ALA GLU HET XJX A1232 30 HETNAM XJX ONALESPIB HETSYN XJX AT13387 FORMUL 2 XJX C24 H31 N3 O3 FORMUL 3 HOH *198(H2 O) HELIX 1 1 GLN A 23 THR A 36 1 14 HELIX 2 2 GLU A 42 ASP A 66 1 25 HELIX 3 3 PRO A 67 ASP A 71 5 5 HELIX 4 4 THR A 99 LEU A 107 1 9 HELIX 5 5 GLY A 114 ALA A 124 1 11 HELIX 6 6 ASP A 127 GLN A 133 5 7 HELIX 7 7 VAL A 136 TYR A 139 5 4 HELIX 8 8 SER A 140 VAL A 144 1 5 HELIX 9 9 GLU A 192 LEU A 198 5 7 HELIX 10 10 GLU A 199 SER A 211 1 13 HELIX 11 11 ASP A 227 SER A 231 5 5 SHEET 1 AA 8 VAL A 17 ALA A 21 0 SHEET 2 AA 8 SER A 169 THR A 174 -1 O PHE A 170 N PHE A 20 SHEET 3 AA 8 TYR A 160 SER A 164 -1 O ALA A 161 N ARG A 173 SHEET 4 AA 8 ALA A 145 LYS A 153 -1 O VAL A 148 N SER A 164 SHEET 5 AA 8 GLY A 183 LEU A 190 -1 O GLY A 183 N LYS A 153 SHEET 6 AA 8 THR A 88 ASP A 93 -1 O LEU A 89 N LEU A 188 SHEET 7 AA 8 ILE A 78 ASN A 83 -1 O ASN A 79 N VAL A 92 SHEET 8 AA 8 ILE A 218 LEU A 220 1 O THR A 219 N LEU A 80 SITE 1 AC1 13 LEU A 48 ASN A 51 ASP A 54 ALA A 55 SITE 2 AC1 13 ASP A 93 GLY A 97 MET A 98 PHE A 138 SITE 3 AC1 13 THR A 184 VAL A 186 HOH A2039 HOH A2084 SITE 4 AC1 13 HOH A2198 CRYST1 44.950 41.050 49.230 90.00 101.86 90.00 P 1 21 1 2 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.022247 0.000000 0.004672 0.00000 SCALE2 0.000000 0.024361 0.000000 0.00000 SCALE3 0.000000 0.000000 0.020756 0.00000 ATOM 1 N PRO A 11 34.268 9.815 30.997 1.00 53.18 N ATOM 2 CA PRO A 11 35.333 9.029 30.391 1.00 53.05 C ATOM 3 C PRO A 11 35.173 7.572 30.734 1.00 58.99 C ATOM 4 O PRO A 11 34.075 7.011 30.638 1.00 59.78 O ATOM 5 CB PRO A 11 36.579 9.592 31.063 1.00 55.02 C ATOM 6 CG PRO A 11 36.276 11.053 31.164 1.00 61.02 C ATOM 7 CD PRO A 11 34.741 11.175 31.273 1.00 56.68 C ATOM 8 N MET A 12 36.280 6.963 31.138 1.00 56.59 N ATOM 9 CA MET A 12 36.304 5.556 31.443 1.00 55.84 C ATOM 10 C MET A 12 35.958 4.777 30.172 1.00 48.95 C ATOM 11 O MET A 12 36.817 4.592 29.318 1.00 47.17 O ATOM 12 CB MET A 12 35.368 5.228 32.613 1.00 59.95 C ATOM 13 CG MET A 12 35.944 5.634 33.966 1.00 65.87 C ATOM 14 SD MET A 12 37.665 5.071 34.183 1.00 72.23 S ATOM 15 CE MET A 12 37.408 3.274 34.484 1.00 68.69 C ATOM 16 N GLU A 13 34.694 4.403 30.002 1.00 38.00 N ATOM 17 CA GLU A 13 34.286 3.653 28.814 1.00 34.37 C ATOM 18 C GLU A 13 33.942 4.572 27.644 1.00 28.12 C ATOM 19 O GLU A 13 33.490 5.688 27.832 1.00 23.66 O ATOM 20 CB GLU A 13 33.131 2.733 29.180 1.00 36.29 C ATOM 21 CG GLU A 13 33.462 1.953 30.455 1.00 55.50 C ATOM 22 CD GLU A 13 32.348 1.969 31.491 1.00 85.37 C ATOM 23 OE1 GLU A 13 31.926 3.071 31.911 1.00 81.31 O ATOM 24 OE2 GLU A 13 31.936 0.874 31.928 1.00 84.78 O ATOM 25 N GLU A 14 34.230 4.112 26.439 1.00 22.24 N ATOM 26 CA GLU A 14 34.064 4.930 25.247 1.00 23.44 C ATOM 27 C GLU A 14 33.115 4.251 24.287 1.00 25.21 C ATOM 28 O GLU A 14 33.186 3.046 24.114 1.00 28.26 O ATOM 29 CB GLU A 14 35.417 5.046 24.556 1.00 25.94 C ATOM 30 CG GLU A 14 35.572 6.258 23.720 1.00 42.59 C ATOM 31 CD GLU A 14 36.925 6.873 23.916 1.00 72.19 C ATOM 32 OE1 GLU A 14 37.909 6.304 23.400 1.00 61.56 O ATOM 33 OE2 GLU A 14 37.004 7.888 24.645 1.00 71.65 O ATOM 34 N GLU A 15 32.245 5.020 23.650 1.00 16.92 N ATOM 35 CA GLU A 15 31.290 4.441 22.689 1.00 14.84 C ATOM 36 C GLU A 15 31.198 5.379 21.495 1.00 17.66 C ATOM 37 O GLU A 15 31.109 6.585 21.685 1.00 15.13 O ATOM 38 CB GLU A 15 29.902 4.280 23.303 1.00 16.86 C ATOM 39 CG GLU A 15 28.869 3.644 22.372 1.00 30.46 C ATOM 40 CD GLU A 15 27.534 3.373 23.056 1.00 59.35 C ATOM 41 OE1 GLU A 15 26.822 2.448 22.619 1.00 59.66 O ATOM 42 OE2 GLU A 15 27.199 4.075 24.036 1.00 59.15 O ATOM 43 N GLU A 16 31.252 4.823 20.279 1.00 13.53 N ATOM 44 CA GLU A 16 31.192 5.628 19.080 1.00 13.75 C ATOM 45 C GLU A 16 29.728 6.015 18.940 1.00 17.06 C ATOM 46 O GLU A 16 28.859 5.140 18.930 1.00 15.53 O ATOM 47 CB GLU A 16 31.631 4.788 17.857 1.00 15.57 C ATOM 48 CG GLU A 16 31.384 5.471 16.515 1.00 17.11 C ATOM 49 CD GLU A 16 32.368 6.582 16.208 1.00 16.71 C ATOM 50 OE1 GLU A 16 32.198 7.244 15.131 1.00 16.75 O ATOM 51 OE2 GLU A 16 33.357 6.745 16.991 1.00 17.86 O ATOM 52 N VAL A 17 29.462 7.317 18.821 1.00 14.77 N ATOM 53 CA VAL A 17 28.091 7.816 18.653 1.00 13.55 C ATOM 54 C VAL A 17 28.174 8.956 17.654 1.00 19.92 C ATOM 55 O VAL A 17 28.894 9.919 17.880 1.00 22.07 O ATOM 56 CB VAL A 17 27.520 8.354 19.948 1.00 17.24 C ATOM 57 CG1 VAL A 17 26.086 8.886 19.677 1.00 17.41 C ATOM 58 CG2 VAL A 17 27.491 7.235 21.027 1.00 16.90 C ATOM 59 N GLU A 18 27.484 8.815 16.529 1.00 12.70 N ATOM 60 CA GLU A 18 27.531 9.778 15.448 1.00 11.13 C ATOM 61 C GLU A 18 26.210 10.489 15.285 1.00 16.48 C ATOM 62 O GLU A 18 25.169 9.838 15.268 1.00 16.21 O ATOM 63 CB GLU A 18 27.918 9.049 14.155 1.00 13.19 C ATOM 64 CG GLU A 18 29.302 8.411 14.297 1.00 13.76 C ATOM 65 CD GLU A 18 29.601 7.386 13.207 1.00 23.16 C ATOM 66 OE1 GLU A 18 30.609 6.681 13.344 1.00 22.09 O ATOM 67 OE2 GLU A 18 28.811 7.241 12.254 1.00 16.33 O ATOM 68 N THR A 19 26.274 11.823 15.163 1.00 13.93 N ATOM 69 CA THR A 19 25.083 12.670 15.083 1.00 13.28 C ATOM 70 C THR A 19 24.852 13.119 13.676 1.00 15.74 C ATOM 71 O THR A 19 25.769 13.610 13.024 1.00 15.49 O ATOM 72 CB THR A 19 25.168 13.893 16.052 1.00 19.61 C ATOM 73 OG1 THR A 19 25.319 13.430 17.401 1.00 22.49 O ATOM 74 CG2 THR A 19 23.882 14.669 15.993 1.00 23.06 C ATOM 75 N PHE A 20 23.609 12.931 13.205 1.00 13.17 N ATOM 76 CA PHE A 20 23.242 13.239 11.847 1.00 13.32 C ATOM 77 C PHE A 20 22.000 14.083 11.752 1.00 18.07 C ATOM 78 O PHE A 20 21.149 14.053 12.634 1.00 17.09 O ATOM 79 CB PHE A 20 22.917 11.954 11.083 1.00 13.75 C ATOM 80 CG PHE A 20 24.078 11.038 10.913 1.00 14.08 C ATOM 81 CD1 PHE A 20 24.923 11.166 9.812 1.00 16.16 C ATOM 82 CD2 PHE A 20 24.251 9.971 11.779 1.00 14.18 C ATOM 83 CE1 PHE A 20 26.001 10.286 9.636 1.00 16.43 C ATOM 84 CE2 PHE A 20 25.332 9.087 11.603 1.00 17.49 C ATOM 85 CZ PHE A 20 26.198 9.273 10.533 1.00 15.32 C ATOM 86 N ALA A 21 21.914 14.845 10.659 1.00 14.09 N ATOM 87 CA ALA A 21 20.694 15.556 10.391 1.00 12.29 C ATOM 88 C ALA A 21 19.932 14.681 9.404 1.00 14.40 C ATOM 89 O ALA A 21 20.501 14.140 8.436 1.00 13.70 O ATOM 90 CB ALA A 21 21.010 16.919 9.679 1.00 13.29 C ATOM 91 N PHE A 22 18.628 14.626 9.571 1.00 11.41 N ATOM 92 CA PHE A 22 17.801 14.032 8.559 1.00 10.52 C ATOM 93 C PHE A 22 17.922 14.854 7.290 1.00 12.74 C ATOM 94 O PHE A 22 18.035 16.082 7.342 1.00 14.42 O ATOM 95 CB PHE A 22 16.346 14.080 9.005 1.00 11.04 C ATOM 96 CG PHE A 22 16.004 13.017 9.993 1.00 12.96 C ATOM 97 CD1 PHE A 22 16.042 11.686 9.602 1.00 14.90 C ATOM 98 CD2 PHE A 22 15.721 13.347 11.328 1.00 12.34 C ATOM 99 CE1 PHE A 22 15.732 10.670 10.503 1.00 13.85 C ATOM 100 CE2 PHE A 22 15.410 12.333 12.222 1.00 12.40 C ATOM 101 CZ PHE A 22 15.429 10.995 11.792 1.00 12.11 C ATOM 102 N GLN A 23 17.859 14.172 6.150 1.00 13.82 N ATOM 103 CA GLN A 23 17.842 14.834 4.854 1.00 14.69 C ATOM 104 C GLN A 23 16.627 15.793 4.860 1.00 16.05 C ATOM 105 O GLN A 23 15.614 15.533 5.495 1.00 14.73 O ATOM 106 CB GLN A 23 17.714 13.795 3.746 1.00 15.78 C ATOM 107 CG GLN A 23 17.842 14.356 2.349 1.00 18.18 C ATOM 108 CD GLN A 23 16.508 14.803 1.765 1.00 16.53 C ATOM 109 OE1 GLN A 23 15.435 14.397 2.237 1.00 16.48 O ATOM 110 NE2 GLN A 23 16.569 15.612 0.699 1.00 17.06 N ATOM 111 N ALA A 24 16.806 16.976 4.296 1.00 13.14 N ATOM 112 CA ALA A 24 15.775 18.023 4.429 1.00 14.54 C ATOM 113 C ALA A 24 14.306 17.623 4.171 1.00 15.71 C ATOM 114 O ALA A 24 13.407 18.037 4.911 1.00 15.04 O ATOM 115 CB ALA A 24 16.151 19.267 3.604 1.00 14.76 C ATOM 116 N GLU A 25 14.057 16.832 3.150 1.00 14.35 N ATOM 117 CA GLU A 25 12.661 16.470 2.873 1.00 14.39 C ATOM 118 C GLU A 25 12.149 15.438 3.881 1.00 14.87 C ATOM 119 O GLU A 25 10.977 15.477 4.278 1.00 15.57 O ATOM 120 CB GLU A 25 12.520 16.035 1.411 1.00 16.23 C ATOM 121 CG GLU A 25 12.577 17.269 0.495 1.00 21.45 C ATOM 122 CD GLU A 25 13.228 17.018 -0.846 1.00 44.06 C ATOM 123 OE1 GLU A 25 14.093 16.127 -0.968 1.00 33.22 O ATOM 124 OE2 GLU A 25 12.924 17.792 -1.771 1.00 45.71 O ATOM 125 N ILE A 26 13.041 14.577 4.357 1.00 11.78 N ATOM 126 C ILE A 26 12.293 14.389 6.644 1.00 15.16 C ATOM 127 O ILE A 26 11.321 14.086 7.303 1.00 13.39 O ATOM 128 CA AILE A 26 12.645 13.606 5.385 0.50 11.59 C ATOM 129 CB AILE A 26 13.746 12.547 5.645 0.50 13.98 C ATOM 130 CG1AILE A 26 13.957 11.663 4.402 0.50 14.76 C ATOM 131 CG2AILE A 26 13.412 11.720 6.894 0.50 15.79 C ATOM 132 CD1AILE A 26 12.885 10.618 4.197 0.50 20.10 C ATOM 133 CA BILE A 26 12.639 13.613 5.392 0.50 11.13 C ATOM 134 CB BILE A 26 13.732 12.583 5.691 0.50 13.00 C ATOM 135 CG1BILE A 26 13.927 11.647 4.498 0.50 13.22 C ATOM 136 CG2BILE A 26 13.410 11.822 6.990 0.50 14.70 C ATOM 137 CD1BILE A 26 15.152 10.825 4.633 0.50 8.69 C ATOM 138 N ALA A 27 13.084 15.426 6.961 1.00 14.14 N ATOM 139 CA ALA A 27 12.785 16.239 8.159 1.00 14.19 C ATOM 140 C ALA A 27 11.401 16.940 8.008 1.00 15.82 C ATOM 141 O ALA A 27 10.581 16.977 8.929 1.00 13.51 O ATOM 142 CB ALA A 27 13.921 17.241 8.472 1.00 15.59 C ATOM 143 N GLN A 28 11.150 17.464 6.825 1.00 14.24 N ATOM 144 CA GLN A 28 9.868 18.139 6.553 1.00 13.43 C ATOM 145 C GLN A 28 8.698 17.151 6.731 1.00 15.39 C ATOM 146 O GLN A 28 7.671 17.472 7.320 1.00 16.03 O ATOM 147 CB GLN A 28 9.930 18.590 5.096 1.00 16.53 C ATOM 148 CG GLN A 28 8.721 19.277 4.552 1.00 25.71 C ATOM 149 CD GLN A 28 9.087 20.103 3.314 1.00 39.16 C ATOM 150 OE1 GLN A 28 8.439 21.093 3.014 1.00 48.97 O ATOM 151 NE2 GLN A 28 10.213 19.773 2.689 1.00 21.17 N ATOM 152 N LEU A 29 8.872 15.945 6.214 1.00 11.46 N ATOM 153 CA LEU A 29 7.864 14.888 6.353 1.00 13.17 C ATOM 154 C LEU A 29 7.635 14.510 7.802 1.00 17.59 C ATOM 155 O LEU A 29 6.493 14.387 8.247 1.00 15.55 O ATOM 156 CB LEU A 29 8.294 13.668 5.525 1.00 14.54 C ATOM 157 CG LEU A 29 7.400 12.433 5.727 1.00 20.26 C ATOM 158 CD1 LEU A 29 5.930 12.789 5.478 1.00 21.27 C ATOM 159 CD2 LEU A 29 7.842 11.321 4.755 1.00 21.08 C ATOM 160 N MET A 30 8.726 14.275 8.552 1.00 13.84 N ATOM 161 CA MET A 30 8.561 13.900 9.949 1.00 12.55 C ATOM 162 C MET A 30 7.807 15.006 10.681 1.00 15.29 C ATOM 163 O MET A 30 6.979 14.728 11.505 1.00 16.36 O ATOM 164 CB MET A 30 9.930 13.679 10.601 1.00 13.42 C ATOM 165 CG MET A 30 10.579 12.403 10.069 1.00 13.69 C ATOM 166 SD MET A 30 12.224 12.127 10.774 1.00 15.49 S ATOM 167 CE MET A 30 11.699 11.542 12.466 1.00 15.40 C ATOM 168 N SER A 31 8.084 16.268 10.349 1.00 13.04 N ATOM 169 CA SER A 31 7.440 17.392 11.066 1.00 13.46 C ATOM 170 C SER A 31 5.928 17.377 10.731 1.00 17.60 C ATOM 171 O SER A 31 5.087 17.631 11.587 1.00 20.14 O ATOM 172 CB SER A 31 8.075 18.731 10.650 1.00 17.23 C ATOM 173 OG SER A 31 7.517 19.790 11.433 1.00 23.57 O ATOM 174 N LEU A 32 5.582 17.019 9.512 1.00 17.98 N ATOM 175 CA LEU A 32 4.161 16.912 9.134 1.00 20.86 C ATOM 176 C LEU A 32 3.531 15.800 9.975 1.00 26.45 C ATOM 177 O LEU A 32 2.509 15.993 10.624 1.00 26.69 O ATOM 178 CB LEU A 32 4.022 16.494 7.657 1.00 22.79 C ATOM 179 CG LEU A 32 3.699 17.527 6.588 1.00 28.29 C ATOM 180 CD1 LEU A 32 3.186 16.720 5.394 1.00 28.41 C ATOM 181 CD2 LEU A 32 2.601 18.445 7.126 1.00 31.65 C ATOM 182 N ILE A 33 4.179 14.639 9.973 1.00 19.45 N ATOM 183 CA ILE A 33 3.704 13.443 10.661 1.00 18.74 C ATOM 184 C ILE A 33 3.419 13.683 12.117 1.00 24.06 C ATOM 185 O ILE A 33 2.431 13.194 12.657 1.00 25.97 O ATOM 186 CB ILE A 33 4.693 12.262 10.452 1.00 19.49 C ATOM 187 CG1 ILE A 33 4.536 11.695 9.041 1.00 18.32 C ATOM 188 CG2 ILE A 33 4.477 11.145 11.483 1.00 22.00 C ATOM 189 CD1 ILE A 33 5.635 10.796 8.631 1.00 20.70 C ATOM 190 N ILE A 34 4.299 14.441 12.748 1.00 19.72 N ATOM 191 CA ILE A 34 4.236 14.714 14.159 1.00 19.71 C ATOM 192 C ILE A 34 3.301 15.860 14.530 1.00 24.75 C ATOM 193 O ILE A 34 2.681 15.838 15.614 1.00 26.22 O ATOM 194 CB ILE A 34 5.676 15.015 14.668 1.00 22.48 C ATOM 195 CG1 ILE A 34 6.596 13.810 14.468 1.00 22.52 C ATOM 196 CG2 ILE A 34 5.668 15.606 16.053 1.00 22.18 C ATOM 197 CD1 ILE A 34 8.067 14.113 14.768 1.00 24.13 C ATOM 198 N ASN A 35 3.301 16.909 13.711 1.00 20.34 N ATOM 199 CA ASN A 35 2.579 18.141 14.042 1.00 20.95 C ATOM 200 C ASN A 35 1.212 18.316 13.423 1.00 28.26 C ATOM 201 O ASN A 35 0.561 19.341 13.634 1.00 30.37 O ATOM 202 CB ASN A 35 3.458 19.349 13.718 1.00 21.21 C ATOM 203 CG ASN A 35 4.757 19.339 14.511 1.00 32.34 C ATOM 204 OD1 ASN A 35 5.844 19.138 13.960 1.00 28.68 O ATOM 205 ND2 ASN A 35 4.641 19.508 15.820 1.00 25.46 N ATOM 206 N THR A 36 0.805 17.342 12.623 1.00 22.70 N ATOM 207 CA THR A 36 -0.476 17.391 11.949 1.00 22.08 C ATOM 208 C THR A 36 -1.315 16.213 12.423 1.00 25.10 C ATOM 209 O THR A 36 -0.815 15.095 12.603 1.00 23.59 O ATOM 210 CB THR A 36 -0.283 17.325 10.421 1.00 31.01 C ATOM 211 OG1 THR A 36 0.483 18.464 10.003 1.00 31.07 O ATOM 212 CG2 THR A 36 -1.664 17.288 9.688 1.00 29.67 C ATOM 213 N PHE A 37 -2.611 16.432 12.582 1.00 20.02 N ATOM 214 CA PHE A 37 -3.422 15.313 13.003 1.00 19.78 C ATOM 215 C PHE A 37 -3.724 14.410 11.814 1.00 23.62 C ATOM 216 O PHE A 37 -4.050 14.901 10.726 1.00 23.79 O ATOM 217 CB PHE A 37 -4.719 15.775 13.682 1.00 22.52 C ATOM 218 CG PHE A 37 -5.670 14.646 13.983 1.00 24.48 C ATOM 219 CD1 PHE A 37 -5.620 13.988 15.196 1.00 28.98 C ATOM 220 CD2 PHE A 37 -6.628 14.271 13.048 1.00 25.67 C ATOM 221 CE1 PHE A 37 -6.501 12.934 15.467 1.00 30.03 C ATOM 222 CE2 PHE A 37 -7.528 13.236 13.322 1.00 28.53 C ATOM 223 CZ PHE A 37 -7.456 12.566 14.522 1.00 27.15 C ATOM 224 N TYR A 38 -3.548 13.098 11.988 1.00 18.65 N ATOM 225 CA TYR A 38 -3.911 12.156 10.941 1.00 16.94 C ATOM 226 C TYR A 38 -4.736 11.063 11.560 1.00 19.96 C ATOM 227 O TYR A 38 -4.395 10.558 12.621 1.00 19.81 O ATOM 228 CB TYR A 38 -2.682 11.507 10.290 1.00 18.79 C ATOM 229 CG TYR A 38 -1.855 12.489 9.479 1.00 22.37 C ATOM 230 CD1 TYR A 38 -2.329 12.995 8.278 1.00 25.73 C ATOM 231 CD2 TYR A 38 -0.646 12.981 9.981 1.00 23.41 C ATOM 232 CE1 TYR A 38 -1.609 13.963 7.571 1.00 25.03 C ATOM 233 CE2 TYR A 38 0.098 13.916 9.262 1.00 24.42 C ATOM 234 CZ TYR A 38 -0.386 14.399 8.065 1.00 28.46 C ATOM 235 OH TYR A 38 0.359 15.324 7.358 1.00 27.98 O ATOM 236 N SER A 39 -5.819 10.671 10.901 1.00 16.41 N ATOM 237 CA SER A 39 -6.606 9.574 11.450 1.00 15.57 C ATOM 238 C SER A 39 -5.920 8.258 11.015 1.00 18.36 C ATOM 239 O SER A 39 -5.051 8.262 10.134 1.00 18.14 O ATOM 240 CB SER A 39 -8.022 9.584 10.837 1.00 23.39 C ATOM 241 OG SER A 39 -8.569 10.888 10.867 1.00 29.37 O ATOM 242 N ASN A 40 -6.422 7.132 11.532 1.00 14.01 N ATOM 243 CA ASN A 40 -5.983 5.803 11.099 1.00 13.69 C ATOM 244 C ASN A 40 -4.477 5.548 11.198 1.00 13.15 C ATOM 245 O ASN A 40 -3.867 4.958 10.297 1.00 14.64 O ATOM 246 CB ASN A 40 -6.466 5.570 9.661 1.00 14.44 C ATOM 247 CG ASN A 40 -7.982 5.830 9.520 1.00 28.21 C ATOM 248 OD1 ASN A 40 -8.760 5.265 10.283 1.00 21.58 O ATOM 249 ND2 ASN A 40 -8.371 6.816 8.693 1.00 18.12 N ATOM 250 N LYS A 41 -3.943 5.861 12.366 1.00 10.97 N ATOM 251 CA LYS A 41 -2.522 5.656 12.638 1.00 11.09 C ATOM 252 C LYS A 41 -2.132 4.180 12.858 1.00 14.92 C ATOM 253 O LYS A 41 -0.948 3.839 12.856 1.00 15.37 O ATOM 254 CB LYS A 41 -2.159 6.516 13.859 1.00 12.76 C ATOM 255 CG LYS A 41 -2.198 7.999 13.531 1.00 12.84 C ATOM 256 CD LYS A 41 -1.796 8.852 14.761 1.00 14.13 C ATOM 257 CE LYS A 41 -1.400 10.259 14.318 1.00 19.63 C ATOM 258 NZ LYS A 41 -0.987 11.091 15.500 1.00 26.32 N ATOM 259 N GLU A 42 -3.108 3.321 13.099 1.00 14.44 N ATOM 260 CA GLU A 42 -2.786 1.933 13.425 1.00 13.53 C ATOM 261 C GLU A 42 -1.922 1.235 12.382 1.00 14.85 C ATOM 262 O GLU A 42 -1.292 0.215 12.676 1.00 14.60 O ATOM 263 CB GLU A 42 -4.060 1.131 13.645 1.00 14.38 C ATOM 264 CG GLU A 42 -4.895 0.957 12.381 1.00 17.46 C ATOM 265 CD GLU A 42 -6.214 0.286 12.705 1.00 36.99 C ATOM 266 OE1 GLU A 42 -6.753 -0.428 11.846 1.00 26.43 O ATOM 267 OE2 GLU A 42 -6.642 0.367 13.877 1.00 28.27 O ATOM 268 N ILE A 43 -1.851 1.821 11.183 1.00 12.53 N ATOM 269 CA ILE A 43 -1.054 1.235 10.091 1.00 12.16 C ATOM 270 C ILE A 43 0.443 1.272 10.367 1.00 11.28 C ATOM 271 O ILE A 43 1.229 0.612 9.680 1.00 12.72 O ATOM 272 CB ILE A 43 -1.421 1.806 8.718 1.00 14.69 C ATOM 273 CG1 ILE A 43 -1.172 3.303 8.669 1.00 14.29 C ATOM 274 CG2 ILE A 43 -2.923 1.545 8.418 1.00 13.96 C ATOM 275 CD1 ILE A 43 0.245 3.697 8.352 1.00 19.33 C ATOM 276 N PHE A 44 0.852 1.965 11.427 1.00 9.58 N ATOM 277 CA PHE A 44 2.294 1.966 11.737 1.00 9.12 C ATOM 278 C PHE A 44 2.768 0.536 11.995 1.00 13.31 C ATOM 279 O PHE A 44 3.912 0.188 11.682 1.00 13.50 O ATOM 280 CB PHE A 44 2.626 2.872 12.960 1.00 11.17 C ATOM 281 CG PHE A 44 2.327 2.221 14.277 1.00 11.87 C ATOM 282 CD1 PHE A 44 1.062 2.315 14.834 1.00 12.96 C ATOM 283 CD2 PHE A 44 3.302 1.482 14.928 1.00 13.35 C ATOM 284 CE1 PHE A 44 0.728 1.620 16.023 1.00 13.80 C ATOM 285 CE2 PHE A 44 2.984 0.783 16.138 1.00 14.37 C ATOM 286 CZ PHE A 44 1.691 0.861 16.664 1.00 13.37 C ATOM 287 N LEU A 45 1.917 -0.287 12.599 1.00 13.03 N ATOM 288 CA LEU A 45 2.334 -1.639 12.936 1.00 10.83 C ATOM 289 C LEU A 45 2.505 -2.464 11.682 1.00 13.95 C ATOM 290 O LEU A 45 3.424 -3.291 11.588 1.00 14.03 O ATOM 291 CB LEU A 45 1.382 -2.296 13.957 1.00 10.98 C ATOM 292 CG LEU A 45 1.902 -3.598 14.573 1.00 15.47 C ATOM 293 CD1 LEU A 45 3.336 -3.477 15.182 1.00 16.64 C ATOM 294 CD2 LEU A 45 0.910 -4.128 15.598 1.00 14.89 C ATOM 295 N ARG A 46 1.611 -2.245 10.723 1.00 8.86 N ATOM 296 CA ARG A 46 1.669 -2.976 9.472 1.00 9.92 C ATOM 297 C ARG A 46 3.025 -2.692 8.799 1.00 15.70 C ATOM 298 O ARG A 46 3.666 -3.581 8.279 1.00 17.03 O ATOM 299 CB ARG A 46 0.562 -2.450 8.549 1.00 11.63 C ATOM 300 CG ARG A 46 0.501 -3.208 7.207 1.00 21.38 C ATOM 301 CD ARG A 46 -0.295 -2.435 6.140 1.00 21.41 C ATOM 302 NE ARG A 46 0.273 -1.115 5.876 1.00 20.16 N ATOM 303 CZ ARG A 46 -0.423 -0.068 5.443 1.00 19.71 C ATOM 304 NH1 ARG A 46 -1.743 -0.173 5.283 1.00 18.27 N ATOM 305 NH2 ARG A 46 0.188 1.092 5.201 1.00 20.57 N ATOM 306 N GLU A 47 3.441 -1.425 8.808 1.00 13.81 N ATOM 307 CA GLU A 47 4.698 -1.039 8.163 1.00 13.86 C ATOM 308 C GLU A 47 5.909 -1.706 8.829 1.00 15.88 C ATOM 309 O GLU A 47 6.811 -2.210 8.152 1.00 14.98 O ATOM 310 CB GLU A 47 4.841 0.481 8.185 1.00 15.52 C ATOM 311 CG GLU A 47 3.790 1.163 7.322 1.00 15.10 C ATOM 312 CD GLU A 47 3.961 0.789 5.849 1.00 27.64 C ATOM 313 OE1 GLU A 47 5.109 0.650 5.397 1.00 21.26 O ATOM 314 OE2 GLU A 47 2.954 0.602 5.154 1.00 27.04 O ATOM 315 N LEU A 48 5.887 -1.744 10.148 1.00 12.24 N ATOM 316 CA LEU A 48 6.973 -2.364 10.901 1.00 11.53 C ATOM 317 C LEU A 48 7.040 -3.866 10.600 1.00 12.33 C ATOM 318 O LEU A 48 8.114 -4.397 10.352 1.00 11.86 O ATOM 319 CB LEU A 48 6.799 -2.153 12.413 1.00 12.63 C ATOM 320 CG LEU A 48 7.183 -0.753 12.914 1.00 18.03 C ATOM 321 CD1 LEU A 48 6.515 -0.500 14.229 1.00 17.54 C ATOM 322 CD2 LEU A 48 8.679 -0.660 13.166 1.00 26.06 C ATOM 323 N ILE A 49 5.895 -4.537 10.616 1.00 12.10 N ATOM 324 CA ILE A 49 5.852 -5.988 10.359 1.00 9.21 C ATOM 325 C ILE A 49 6.243 -6.262 8.916 1.00 13.24 C ATOM 326 O ILE A 49 6.927 -7.256 8.618 1.00 12.63 O ATOM 327 CB ILE A 49 4.483 -6.556 10.709 1.00 12.89 C ATOM 328 CG1 ILE A 49 4.217 -6.401 12.224 1.00 11.61 C ATOM 329 CG2 ILE A 49 4.337 -7.971 10.178 1.00 13.10 C ATOM 330 CD1 ILE A 49 2.798 -6.867 12.630 1.00 12.56 C ATOM 331 N SER A 50 5.903 -5.353 8.009 1.00 12.98 N ATOM 332 C SER A 50 7.809 -5.491 6.467 1.00 14.47 C ATOM 333 O SER A 50 8.406 -6.304 5.731 1.00 12.90 O ATOM 334 CA ASER A 50 6.296 -5.535 6.611 0.50 13.12 C ATOM 335 CB ASER A 50 5.642 -4.473 5.725 0.50 16.73 C ATOM 336 OG ASER A 50 4.277 -4.772 5.600 0.50 16.87 O ATOM 337 CA BSER A 50 6.285 -5.538 6.610 0.50 13.40 C ATOM 338 CB BSER A 50 5.626 -4.476 5.714 0.50 17.96 C ATOM 339 OG BSER A 50 6.125 -4.588 4.396 0.50 22.94 O ATOM 340 N ASN A 51 8.426 -4.539 7.165 1.00 12.44 N ATOM 341 CA ASN A 51 9.874 -4.377 7.122 1.00 11.64 C ATOM 342 C ASN A 51 10.548 -5.595 7.722 1.00 13.17 C ATOM 343 O ASN A 51 11.521 -6.090 7.163 1.00 12.87 O ATOM 344 CB ASN A 51 10.348 -3.065 7.790 1.00 10.59 C ATOM 345 CG ASN A 51 10.072 -1.831 6.910 1.00 24.22 C ATOM 346 OD1 ASN A 51 10.118 -1.921 5.694 1.00 32.54 O ATOM 347 ND2 ASN A 51 10.001 -0.669 7.524 1.00 25.00 N ATOM 348 N SER A 52 9.963 -6.131 8.805 1.00 10.34 N ATOM 349 CA SER A 52 10.524 -7.314 9.426 1.00 10.45 C ATOM 350 C SER A 52 10.421 -8.479 8.439 1.00 9.70 C ATOM 351 O SER A 52 11.375 -9.246 8.245 1.00 9.90 O ATOM 352 CB SER A 52 9.762 -7.639 10.701 1.00 11.63 C ATOM 353 OG SER A 52 10.047 -6.689 11.737 1.00 12.83 O ATOM 354 N SER A 53 9.245 -8.632 7.827 1.00 10.29 N ATOM 355 CA SER A 53 9.024 -9.720 6.878 1.00 10.25 C ATOM 356 C SER A 53 10.004 -9.657 5.730 1.00 12.24 C ATOM 357 O SER A 53 10.576 -10.679 5.369 1.00 12.82 O ATOM 358 CB SER A 53 7.571 -9.681 6.327 1.00 15.32 C ATOM 359 OG SER A 53 7.357 -10.783 5.434 1.00 20.15 O ATOM 360 N ASP A 54 10.238 -8.470 5.155 1.00 10.53 N ATOM 361 CA ASP A 54 11.243 -8.327 4.093 1.00 11.42 C ATOM 362 C ASP A 54 12.659 -8.728 4.551 1.00 12.51 C ATOM 363 O ASP A 54 13.410 -9.396 3.822 1.00 13.22 O ATOM 364 CB ASP A 54 11.282 -6.882 3.605 1.00 14.48 C ATOM 365 CG ASP A 54 10.016 -6.487 2.886 1.00 21.03 C ATOM 366 OD1 ASP A 54 9.227 -7.394 2.576 1.00 22.29 O ATOM 367 OD2 ASP A 54 9.926 -5.316 2.460 1.00 23.13 O ATOM 368 N ALA A 55 13.007 -8.336 5.768 1.00 10.64 N ATOM 369 CA ALA A 55 14.347 -8.666 6.313 1.00 11.31 C ATOM 370 C ALA A 55 14.466 -10.186 6.535 1.00 13.44 C ATOM 371 O ALA A 55 15.535 -10.788 6.362 1.00 12.87 O ATOM 372 CB ALA A 55 14.540 -7.953 7.603 1.00 11.55 C ATOM 373 N LEU A 56 13.367 -10.787 6.961 1.00 10.18 N ATOM 374 CA LEU A 56 13.348 -12.219 7.216 1.00 9.53 C ATOM 375 C LEU A 56 13.445 -12.950 5.872 1.00 13.64 C ATOM 376 O LEU A 56 14.195 -13.898 5.728 1.00 12.33 O ATOM 377 CB LEU A 56 12.084 -12.617 7.967 1.00 9.57 C ATOM 378 CG LEU A 56 12.127 -12.213 9.464 1.00 11.35 C ATOM 379 CD1 LEU A 56 10.740 -12.216 10.141 1.00 9.99 C ATOM 380 CD2 LEU A 56 13.021 -13.207 10.227 1.00 13.03 C ATOM 381 N ASP A 57 12.681 -12.503 4.883 1.00 12.20 N ATOM 382 CA ASP A 57 12.796 -13.063 3.524 1.00 11.84 C ATOM 383 C ASP A 57 14.249 -13.065 3.028 1.00 14.21 C ATOM 384 O ASP A 57 14.707 -14.042 2.407 1.00 13.18 O ATOM 385 CB ASP A 57 11.992 -12.194 2.542 1.00 12.04 C ATOM 386 CG ASP A 57 10.479 -12.486 2.569 1.00 18.43 C ATOM 387 OD1 ASP A 57 10.015 -13.480 3.187 1.00 17.53 O ATOM 388 OD2 ASP A 57 9.743 -11.701 1.937 1.00 17.03 O ATOM 389 N LYS A 58 14.940 -11.957 3.249 1.00 11.57 N ATOM 390 CA LYS A 58 16.330 -11.793 2.773 1.00 11.47 C ATOM 391 C LYS A 58 17.307 -12.807 3.381 1.00 14.52 C ATOM 392 O LYS A 58 18.055 -13.469 2.649 1.00 14.17 O ATOM 393 CB LYS A 58 16.810 -10.370 2.996 1.00 12.91 C ATOM 394 CG LYS A 58 18.078 -10.021 2.226 1.00 16.76 C ATOM 395 CD LYS A 58 17.874 -9.947 0.759 1.00 28.14 C ATOM 396 CE LYS A 58 19.197 -9.482 0.172 1.00 41.56 C ATOM 397 NZ LYS A 58 20.124 -10.634 -0.030 1.00 49.18 N ATOM 398 N ILE A 59 17.280 -12.950 4.707 1.00 10.61 N ATOM 399 CA ILE A 59 18.147 -13.948 5.362 1.00 10.04 C ATOM 400 C ILE A 59 17.730 -15.357 4.958 1.00 13.45 C ATOM 401 O ILE A 59 18.579 -16.188 4.726 1.00 13.48 O ATOM 402 CB ILE A 59 18.233 -13.807 6.890 1.00 12.85 C ATOM 403 CG1 ILE A 59 19.229 -14.831 7.481 1.00 14.77 C ATOM 404 CG2 ILE A 59 16.853 -13.986 7.543 1.00 11.37 C ATOM 405 CD1 ILE A 59 20.690 -14.626 7.060 1.00 18.04 C ATOM 406 N ARG A 60 16.433 -15.632 4.819 1.00 10.05 N ATOM 407 C ARG A 60 16.584 -17.247 2.991 1.00 12.52 C ATOM 408 O ARG A 60 17.163 -18.308 2.744 1.00 12.86 O ATOM 409 CA AARG A 60 16.011 -16.957 4.393 0.50 10.01 C ATOM 410 CB AARG A 60 14.493 -17.012 4.331 0.50 9.29 C ATOM 411 CG AARG A 60 13.994 -18.324 3.808 0.50 9.73 C ATOM 412 CD AARG A 60 12.492 -18.367 3.900 0.50 16.02 C ATOM 413 NE AARG A 60 11.859 -17.357 3.068 0.50 14.76 N ATOM 414 CZ AARG A 60 10.542 -17.183 3.030 0.50 42.24 C ATOM 415 NH1AARG A 60 9.756 -17.909 3.819 0.50 38.12 N ATOM 416 NH2AARG A 60 10.013 -16.284 2.224 0.50 29.53 N ATOM 417 CA BARG A 60 16.007 -16.961 4.395 0.50 10.04 C ATOM 418 CB BARG A 60 14.482 -17.012 4.340 0.50 10.20 C ATOM 419 CG BARG A 60 13.944 -18.172 3.535 0.50 13.85 C ATOM 420 CD BARG A 60 12.437 -18.294 3.718 0.50 18.47 C ATOM 421 NE BARG A 60 12.102 -18.775 5.055 0.50 21.93 N ATOM 422 CZ BARG A 60 10.893 -18.690 5.594 0.50 33.42 C ATOM 423 NH1BARG A 60 9.899 -18.133 4.914 0.50 28.06 N ATOM 424 NH2BARG A 60 10.673 -19.170 6.809 0.50 17.26 N ATOM 425 N TYR A 61 16.425 -16.290 2.079 1.00 9.70 N ATOM 426 CA TYR A 61 16.937 -16.428 0.706 1.00 8.42 C ATOM 427 C TYR A 61 18.442 -16.667 0.666 1.00 11.69 C ATOM 428 O TYR A 61 18.943 -17.559 -0.069 1.00 10.56 O ATOM 429 CB TYR A 61 16.600 -15.168 -0.086 1.00 9.47 C ATOM 430 CG TYR A 61 16.780 -15.304 -1.579 1.00 11.61 C ATOM 431 CD1 TYR A 61 15.821 -15.918 -2.358 1.00 13.46 C ATOM 432 CD2 TYR A 61 17.901 -14.760 -2.201 1.00 13.39 C ATOM 433 CE1 TYR A 61 15.964 -16.023 -3.742 1.00 16.01 C ATOM 434 CE2 TYR A 61 18.047 -14.826 -3.576 1.00 15.11 C ATOM 435 CZ TYR A 61 17.102 -15.493 -4.330 1.00 17.40 C ATOM 436 OH TYR A 61 17.266 -15.520 -5.700 1.00 17.16 O ATOM 437 N GLU A 62 19.191 -15.863 1.426 1.00 10.75 N ATOM 438 CA GLU A 62 20.650 -16.039 1.448 1.00 11.00 C ATOM 439 C GLU A 62 21.028 -17.397 2.021 1.00 10.81 C ATOM 440 O GLU A 62 22.007 -18.017 1.564 1.00 12.78 O ATOM 441 CB GLU A 62 21.324 -14.903 2.204 1.00 12.57 C ATOM 442 CG GLU A 62 21.053 -13.544 1.563 1.00 14.70 C ATOM 443 CD GLU A 62 21.993 -12.449 2.059 1.00 26.16 C ATOM 444 OE1 GLU A 62 21.769 -11.297 1.664 1.00 27.86 O ATOM 445 OE2 GLU A 62 22.930 -12.721 2.854 1.00 24.23 O ATOM 446 N SER A 63 20.260 -17.850 3.021 1.00 10.15 N ATOM 447 CA SER A 63 20.535 -19.123 3.671 1.00 10.36 C ATOM 448 C SER A 63 20.323 -20.345 2.773 1.00 17.22 C ATOM 449 O SER A 63 20.870 -21.395 3.076 1.00 15.12 O ATOM 450 CB SER A 63 19.711 -19.312 4.970 1.00 11.88 C ATOM 451 OG SER A 63 18.348 -19.518 4.690 1.00 14.48 O ATOM 452 N LEU A 64 19.537 -20.202 1.696 1.00 15.43 N ATOM 453 CA LEU A 64 19.325 -21.306 0.731 1.00 16.25 C ATOM 454 C LEU A 64 20.683 -21.762 0.230 1.00 18.13 C ATOM 455 O LEU A 64 20.912 -22.951 -0.001 1.00 20.19 O ATOM 456 CB LEU A 64 18.550 -20.806 -0.479 1.00 15.90 C ATOM 457 CG LEU A 64 17.065 -20.556 -0.269 1.00 16.30 C ATOM 458 CD1 LEU A 64 16.560 -19.958 -1.550 1.00 17.91 C ATOM 459 CD2 LEU A 64 16.368 -21.898 -0.045 1.00 16.65 C ATOM 460 N THR A 65 21.573 -20.796 0.043 1.00 12.79 N ATOM 461 CA THR A 65 22.895 -21.044 -0.520 1.00 12.76 C ATOM 462 C THR A 65 23.985 -21.169 0.530 1.00 19.52 C ATOM 463 O THR A 65 24.960 -21.896 0.343 1.00 18.78 O ATOM 464 CB THR A 65 23.242 -19.890 -1.477 1.00 12.94 C ATOM 465 OG1 THR A 65 22.180 -19.776 -2.423 1.00 15.15 O ATOM 466 CG2 THR A 65 24.560 -20.177 -2.195 1.00 16.71 C ATOM 467 N ASP A 66 23.826 -20.447 1.638 1.00 16.63 N ATOM 468 CA ASP A 66 24.860 -20.478 2.668 1.00 15.50 C ATOM 469 C ASP A 66 24.234 -20.595 4.053 1.00 16.90 C ATOM 470 O ASP A 66 23.955 -19.603 4.698 1.00 14.90 O ATOM 471 CB ASP A 66 25.731 -19.243 2.539 1.00 19.16 C ATOM 472 CG ASP A 66 26.876 -19.215 3.544 1.00 24.88 C ATOM 473 OD1 ASP A 66 27.018 -20.194 4.292 1.00 26.78 O ATOM 474 OD2 ASP A 66 27.608 -18.194 3.594 1.00 32.91 O ATOM 475 N PRO A 67 24.007 -21.832 4.513 1.00 17.44 N ATOM 476 CA PRO A 67 23.427 -22.162 5.822 1.00 18.80 C ATOM 477 C PRO A 67 24.187 -21.484 6.960 1.00 20.83 C ATOM 478 O PRO A 67 23.594 -21.201 8.010 1.00 19.25 O ATOM 479 CB PRO A 67 23.618 -23.682 5.916 1.00 20.97 C ATOM 480 CG PRO A 67 23.613 -24.155 4.485 1.00 23.30 C ATOM 481 CD PRO A 67 24.043 -22.996 3.615 1.00 17.76 C ATOM 482 N SER A 68 25.471 -21.203 6.740 1.00 17.82 N ATOM 483 CA SER A 68 26.309 -20.573 7.761 1.00 18.56 C ATOM 484 C SER A 68 25.836 -19.175 8.152 1.00 21.28 C ATOM 485 O SER A 68 26.119 -18.676 9.261 1.00 20.02 O ATOM 486 CB SER A 68 27.802 -20.604 7.394 1.00 21.28 C ATOM 487 OG SER A 68 28.139 -19.585 6.479 1.00 26.99 O ATOM 488 N LYS A 69 25.051 -18.566 7.275 1.00 15.77 N ATOM 489 CA LYS A 69 24.505 -17.255 7.585 1.00 14.79 C ATOM 490 C LYS A 69 23.512 -17.343 8.732 1.00 14.89 C ATOM 491 O LYS A 69 23.195 -16.333 9.344 1.00 14.03 O ATOM 492 CB LYS A 69 23.880 -16.626 6.349 1.00 14.88 C ATOM 493 CG LYS A 69 24.931 -16.185 5.345 1.00 18.44 C ATOM 494 CD LYS A 69 24.328 -15.560 4.163 1.00 15.90 C ATOM 495 CE LYS A 69 25.399 -14.811 3.347 1.00 25.38 C ATOM 496 NZ LYS A 69 24.952 -14.509 1.961 1.00 35.46 N ATOM 497 N LEU A 70 23.016 -18.539 9.029 1.00 12.84 N ATOM 498 CA LEU A 70 22.103 -18.727 10.160 1.00 14.01 C ATOM 499 C LEU A 70 22.837 -19.039 11.476 1.00 19.60 C ATOM 500 O LEU A 70 22.185 -19.245 12.490 1.00 22.80 O ATOM 501 CB LEU A 70 21.074 -19.845 9.896 1.00 13.88 C ATOM 502 CG LEU A 70 20.208 -19.631 8.647 1.00 17.83 C ATOM 503 CD1 LEU A 70 19.477 -20.930 8.274 1.00 19.18 C ATOM 504 CD2 LEU A 70 19.236 -18.433 8.865 1.00 14.54 C ATOM 505 N ASP A 71 24.173 -19.051 11.454 1.00 15.48 N ATOM 506 CA ASP A 71 25.000 -19.314 12.663 1.00 15.19 C ATOM 507 C ASP A 71 24.557 -18.418 13.830 1.00 20.94 C ATOM 508 O ASP A 71 24.492 -18.858 14.990 1.00 22.15 O ATOM 509 CB ASP A 71 26.476 -19.042 12.348 1.00 15.86 C ATOM 510 CG ASP A 71 27.186 -20.252 11.709 1.00 30.34 C ATOM 511 OD1 ASP A 71 26.527 -21.288 11.446 1.00 31.70 O ATOM 512 OD2 ASP A 71 28.426 -20.192 11.567 1.00 35.57 O ATOM 513 N SER A 72 24.232 -17.173 13.482 1.00 15.04 N ATOM 514 CA SER A 72 23.810 -16.115 14.399 1.00 16.61 C ATOM 515 C SER A 72 22.334 -16.127 14.865 1.00 24.24 C ATOM 516 O SER A 72 21.864 -15.186 15.518 1.00 23.34 O ATOM 517 CB SER A 72 24.110 -14.765 13.729 1.00 20.45 C ATOM 518 OG SER A 72 23.561 -14.741 12.403 1.00 22.67 O ATOM 519 N GLY A 73 21.582 -17.154 14.503 1.00 20.42 N ATOM 520 CA GLY A 73 20.201 -17.244 14.932 1.00 19.96 C ATOM 521 C GLY A 73 19.487 -18.090 13.900 1.00 21.32 C ATOM 522 O GLY A 73 19.409 -17.682 12.741 1.00 18.32 O ATOM 523 N LYS A 74 19.056 -19.294 14.285 1.00 15.40 N ATOM 524 CA LYS A 74 18.470 -20.205 13.304 1.00 15.18 C ATOM 525 C LYS A 74 16.976 -20.005 13.097 1.00 16.57 C ATOM 526 O LYS A 74 16.425 -20.444 12.109 1.00 16.83 O ATOM 527 CB LYS A 74 18.763 -21.669 13.686 1.00 18.82 C ATOM 528 CG LYS A 74 20.291 -21.917 13.785 1.00 26.65 C ATOM 529 CD LYS A 74 20.747 -23.170 13.095 1.00 34.09 C ATOM 530 CE LYS A 74 22.279 -23.195 13.020 1.00 41.09 C ATOM 531 NZ LYS A 74 22.908 -22.744 14.279 1.00 43.02 N ATOM 532 N GLU A 75 16.316 -19.358 14.060 1.00 12.90 N ATOM 533 CA GLU A 75 14.885 -19.222 14.016 1.00 13.82 C ATOM 534 C GLU A 75 14.479 -17.888 13.389 1.00 19.87 C ATOM 535 O GLU A 75 14.953 -16.838 13.816 1.00 19.16 O ATOM 536 CB GLU A 75 14.304 -19.342 15.444 1.00 15.58 C ATOM 537 CG GLU A 75 12.819 -19.067 15.508 1.00 28.82 C ATOM 538 CD GLU A 75 11.973 -20.316 15.525 1.00 64.49 C ATOM 539 OE1 GLU A 75 11.616 -20.799 14.433 1.00 59.76 O ATOM 540 OE2 GLU A 75 11.575 -20.748 16.630 1.00 67.44 O ATOM 541 N LEU A 76 13.593 -17.959 12.392 1.00 14.55 N ATOM 542 CA LEU A 76 13.119 -16.779 11.672 1.00 13.35 C ATOM 543 C LEU A 76 11.738 -16.459 12.203 1.00 15.59 C ATOM 544 O LEU A 76 10.786 -17.204 11.953 1.00 15.51 O ATOM 545 CB LEU A 76 13.069 -17.084 10.171 1.00 12.36 C ATOM 546 CG LEU A 76 14.423 -17.436 9.541 1.00 17.20 C ATOM 547 CD1 LEU A 76 14.353 -17.396 7.981 1.00 17.12 C ATOM 548 CD2 LEU A 76 15.457 -16.393 10.006 1.00 14.72 C ATOM 549 N HIS A 77 11.642 -15.412 13.026 1.00 12.21 N ATOM 550 CA HIS A 77 10.369 -15.058 13.609 1.00 11.82 C ATOM 551 C HIS A 77 10.249 -13.603 14.039 1.00 14.12 C ATOM 552 O HIS A 77 11.217 -12.887 13.960 1.00 13.12 O ATOM 553 CB HIS A 77 10.000 -16.002 14.754 1.00 13.80 C ATOM 554 CG HIS A 77 10.802 -15.826 15.999 1.00 19.68 C ATOM 555 ND1 HIS A 77 12.164 -15.609 15.998 1.00 23.13 N ATOM 556 CD2 HIS A 77 10.459 -16.024 17.297 1.00 22.85 C ATOM 557 CE1 HIS A 77 12.609 -15.567 17.242 1.00 22.78 C ATOM 558 NE2 HIS A 77 11.597 -15.825 18.050 1.00 24.46 N ATOM 559 N ILE A 78 9.051 -13.183 14.472 1.00 12.81 N ATOM 560 CA ILE A 78 8.814 -11.803 14.924 1.00 11.52 C ATOM 561 C ILE A 78 8.183 -11.862 16.298 1.00 15.78 C ATOM 562 O ILE A 78 7.257 -12.670 16.505 1.00 15.88 O ATOM 563 CB ILE A 78 7.824 -11.092 13.935 1.00 12.61 C ATOM 564 CG1 ILE A 78 8.401 -11.001 12.521 1.00 13.21 C ATOM 565 CG2 ILE A 78 7.403 -9.696 14.434 1.00 11.97 C ATOM 566 CD1 ILE A 78 7.350 -10.642 11.492 1.00 12.92 C ATOM 567 N ASN A 79 8.609 -10.988 17.214 1.00 12.43 N ATOM 568 CA ASN A 79 7.993 -10.921 18.537 1.00 11.73 C ATOM 569 C ASN A 79 7.471 -9.515 18.719 1.00 13.95 C ATOM 570 O ASN A 79 8.155 -8.564 18.351 1.00 12.63 O ATOM 571 CB ASN A 79 9.014 -11.178 19.652 1.00 14.26 C ATOM 572 CG ASN A 79 9.516 -12.609 19.673 1.00 17.75 C ATOM 573 OD1 ASN A 79 8.836 -13.505 19.239 1.00 18.94 O ATOM 574 ND2 ASN A 79 10.715 -12.804 20.168 1.00 18.53 N ATOM 575 N LEU A 80 6.282 -9.382 19.300 1.00 12.03 N ATOM 576 CA LEU A 80 5.733 -8.037 19.576 1.00 12.68 C ATOM 577 C LEU A 80 5.664 -7.951 21.082 1.00 14.96 C ATOM 578 O LEU A 80 5.062 -8.806 21.731 1.00 12.31 O ATOM 579 CB LEU A 80 4.317 -7.857 19.009 1.00 13.67 C ATOM 580 CG LEU A 80 4.120 -8.179 17.528 1.00 17.66 C ATOM 581 CD1 LEU A 80 2.632 -7.857 17.161 1.00 16.70 C ATOM 582 CD2 LEU A 80 5.065 -7.299 16.716 1.00 20.54 C ATOM 583 N ILE A 81 6.194 -6.855 21.622 1.00 11.96 N ATOM 584 CA ILE A 81 6.354 -6.710 23.033 1.00 11.58 C ATOM 585 C ILE A 81 5.852 -5.408 23.589 1.00 12.38 C ATOM 586 O ILE A 81 6.572 -4.412 23.618 1.00 13.91 O ATOM 587 CB ILE A 81 7.857 -6.881 23.410 1.00 15.52 C ATOM 588 CG1 ILE A 81 8.431 -8.128 22.723 1.00 15.96 C ATOM 589 CG2 ILE A 81 7.999 -6.984 24.943 1.00 17.47 C ATOM 590 CD1 ILE A 81 9.917 -8.259 22.883 1.00 22.88 C ATOM 591 N PRO A 82 4.608 -5.387 24.021 1.00 11.93 N ATOM 592 CA PRO A 82 4.191 -4.143 24.657 1.00 11.08 C ATOM 593 C PRO A 82 4.642 -4.139 26.102 1.00 17.50 C ATOM 594 O PRO A 82 4.692 -5.190 26.774 1.00 19.34 O ATOM 595 CB PRO A 82 2.671 -4.170 24.557 1.00 14.10 C ATOM 596 CG PRO A 82 2.303 -5.634 24.443 1.00 19.48 C ATOM 597 CD PRO A 82 3.519 -6.387 23.957 1.00 15.72 C ATOM 598 N ASN A 83 5.027 -2.968 26.590 1.00 12.86 N ATOM 599 CA ASN A 83 5.495 -2.902 27.980 1.00 13.50 C ATOM 600 C ASN A 83 4.835 -1.711 28.637 1.00 16.94 C ATOM 601 O ASN A 83 5.192 -0.575 28.383 1.00 15.70 O ATOM 602 CB ASN A 83 7.023 -2.788 28.031 1.00 15.93 C ATOM 603 CG ASN A 83 7.567 -2.752 29.452 1.00 25.60 C ATOM 604 OD1 ASN A 83 6.819 -2.571 30.415 1.00 28.60 O ATOM 605 ND2 ASN A 83 8.870 -2.956 29.589 1.00 23.36 N ATOM 606 N LYS A 84 3.839 -1.989 29.471 1.00 16.84 N ATOM 607 CA LYS A 84 3.139 -0.928 30.163 1.00 18.63 C ATOM 608 C LYS A 84 3.971 -0.205 31.210 1.00 20.98 C ATOM 609 O LYS A 84 3.586 0.875 31.661 1.00 22.40 O ATOM 610 CB LYS A 84 1.880 -1.492 30.797 1.00 20.84 C ATOM 611 CG LYS A 84 0.855 -1.893 29.771 1.00 25.34 C ATOM 612 CD LYS A 84 -0.406 -2.454 30.442 1.00 36.11 C ATOM 613 CE LYS A 84 -1.409 -2.899 29.384 1.00 47.29 C ATOM 614 NZ LYS A 84 -2.769 -3.151 29.936 1.00 63.02 N ATOM 615 N GLN A 85 5.062 -0.816 31.655 1.00 19.61 N ATOM 616 CA GLN A 85 5.916 -0.183 32.670 1.00 19.50 C ATOM 617 C GLN A 85 6.540 1.073 32.134 1.00 22.02 C ATOM 618 O GLN A 85 6.554 2.108 32.804 1.00 20.95 O ATOM 619 CB GLN A 85 7.049 -1.125 33.127 1.00 20.64 C ATOM 620 CG GLN A 85 6.563 -2.372 33.906 1.00 27.06 C ATOM 621 CD GLN A 85 7.677 -3.390 34.230 1.00 41.91 C ATOM 622 OE1 GLN A 85 7.398 -4.520 34.657 1.00 31.81 O ATOM 623 NE2 GLN A 85 8.927 -2.983 34.065 1.00 28.21 N ATOM 624 N ASP A 86 7.073 0.987 30.918 1.00 17.65 N ATOM 625 CA ASP A 86 7.726 2.144 30.312 1.00 17.11 C ATOM 626 C ASP A 86 7.051 2.680 29.044 1.00 17.00 C ATOM 627 O ASP A 86 7.605 3.552 28.377 1.00 18.81 O ATOM 628 CB ASP A 86 9.231 1.907 30.126 1.00 19.94 C ATOM 629 CG ASP A 86 9.520 0.823 29.123 1.00 20.34 C ATOM 630 OD1 ASP A 86 8.533 0.289 28.608 1.00 22.29 O ATOM 631 OD2 ASP A 86 10.706 0.541 28.841 1.00 28.38 O ATOM 632 N ARG A 87 5.807 2.261 28.790 1.00 14.59 N ATOM 633 CA ARG A 87 5.008 2.766 27.689 1.00 13.74 C ATOM 634 C ARG A 87 5.761 2.612 26.381 1.00 16.01 C ATOM 635 O ARG A 87 5.802 3.530 25.565 1.00 16.04 O ATOM 636 CB ARG A 87 4.676 4.254 27.907 1.00 18.34 C ATOM 637 CG ARG A 87 3.259 4.624 27.554 1.00 32.04 C ATOM 638 CD ARG A 87 2.884 5.980 28.144 1.00 43.07 C ATOM 639 NE ARG A 87 3.477 7.064 27.371 1.00 50.60 N ATOM 640 CZ ARG A 87 3.516 8.329 27.771 1.00 65.48 C ATOM 641 NH1 ARG A 87 2.981 8.676 28.939 1.00 50.29 N ATOM 642 NH2 ARG A 87 4.082 9.246 26.995 1.00 46.57 N ATOM 643 N THR A 88 6.343 1.434 26.193 1.00 11.99 N ATOM 644 CA THR A 88 6.977 1.105 24.929 1.00 12.31 C ATOM 645 C THR A 88 6.280 -0.054 24.245 1.00 14.07 C ATOM 646 O THR A 88 5.701 -0.933 24.888 1.00 14.73 O ATOM 647 CB THR A 88 8.492 0.736 25.088 1.00 18.13 C ATOM 648 OG1 THR A 88 8.619 -0.388 25.973 1.00 16.22 O ATOM 649 CG2 THR A 88 9.296 1.922 25.561 1.00 15.93 C ATOM 650 N LEU A 89 6.443 -0.109 22.929 1.00 10.95 N ATOM 651 CA LEU A 89 5.997 -1.238 22.123 1.00 10.93 C ATOM 652 C LEU A 89 7.212 -1.569 21.288 1.00 14.19 C ATOM 653 O LEU A 89 7.716 -0.700 20.550 1.00 12.41 O ATOM 654 CB LEU A 89 4.857 -0.856 21.201 1.00 11.32 C ATOM 655 CG LEU A 89 4.477 -2.006 20.254 1.00 14.61 C ATOM 656 CD1 LEU A 89 4.160 -3.270 21.082 1.00 14.20 C ATOM 657 CD2 LEU A 89 3.303 -1.593 19.397 1.00 17.81 C ATOM 658 N THR A 90 7.711 -2.801 21.450 1.00 11.35 N ATOM 659 CA THR A 90 8.908 -3.220 20.736 1.00 11.02 C ATOM 660 C THR A 90 8.544 -4.312 19.729 1.00 14.63 C ATOM 661 O THR A 90 7.738 -5.197 20.044 1.00 12.02 O ATOM 662 CB THR A 90 9.948 -3.758 21.759 1.00 16.45 C ATOM 663 OG1 THR A 90 10.272 -2.724 22.696 1.00 15.99 O ATOM 664 CG2 THR A 90 11.201 -4.226 21.065 1.00 14.61 C ATOM 665 N ILE A 91 9.121 -4.221 18.530 1.00 11.48 N ATOM 666 CA ILE A 91 8.942 -5.258 17.520 1.00 11.97 C ATOM 667 C ILE A 91 10.335 -5.833 17.299 1.00 15.09 C ATOM 668 O ILE A 91 11.229 -5.107 16.892 1.00 13.10 O ATOM 669 CB ILE A 91 8.380 -4.685 16.201 1.00 15.89 C ATOM 670 CG1 ILE A 91 6.947 -4.165 16.430 1.00 20.48 C ATOM 671 CG2 ILE A 91 8.372 -5.793 15.147 1.00 16.55 C ATOM 672 CD1 ILE A 91 6.892 -2.788 17.035 1.00 32.06 C ATOM 673 N VAL A 92 10.495 -7.147 17.480 1.00 11.43 N ATOM 674 CA VAL A 92 11.813 -7.779 17.295 1.00 9.86 C ATOM 675 C VAL A 92 11.732 -8.798 16.179 1.00 13.65 C ATOM 676 O VAL A 92 10.805 -9.628 16.174 1.00 12.57 O ATOM 677 CB VAL A 92 12.243 -8.599 18.589 1.00 15.52 C ATOM 678 CG1 VAL A 92 13.578 -9.242 18.345 1.00 17.41 C ATOM 679 CG2 VAL A 92 12.297 -7.761 19.822 1.00 16.36 C ATOM 680 N ASP A 93 12.725 -8.814 15.282 1.00 10.64 N ATOM 681 CA ASP A 93 12.729 -9.865 14.279 1.00 10.22 C ATOM 682 C ASP A 93 14.138 -10.406 14.175 1.00 13.78 C ATOM 683 O ASP A 93 15.094 -9.761 14.593 1.00 14.34 O ATOM 684 CB ASP A 93 12.219 -9.372 12.904 1.00 13.30 C ATOM 685 CG ASP A 93 13.168 -8.373 12.236 1.00 13.72 C ATOM 686 OD1 ASP A 93 14.312 -8.757 11.878 1.00 13.10 O ATOM 687 OD2 ASP A 93 12.773 -7.203 12.096 1.00 13.24 O ATOM 688 N THR A 94 14.245 -11.601 13.617 1.00 7.72 N ATOM 689 CA THR A 94 15.535 -12.243 13.428 1.00 9.46 C ATOM 690 C THR A 94 15.870 -12.227 11.935 1.00 11.39 C ATOM 691 O THR A 94 16.426 -13.195 11.385 1.00 10.10 O ATOM 692 CB THR A 94 15.567 -13.668 14.036 1.00 18.05 C ATOM 693 OG1 THR A 94 14.408 -14.393 13.578 1.00 11.58 O ATOM 694 CG2 THR A 94 15.519 -13.552 15.607 1.00 14.82 C ATOM 695 N GLY A 95 15.578 -11.096 11.282 1.00 9.23 N ATOM 696 CA GLY A 95 15.913 -10.973 9.867 1.00 8.89 C ATOM 697 C GLY A 95 17.403 -10.734 9.614 1.00 11.23 C ATOM 698 O GLY A 95 18.266 -10.903 10.503 1.00 10.80 O ATOM 699 N ILE A 96 17.714 -10.324 8.373 1.00 10.96 N ATOM 700 CA ILE A 96 19.078 -10.107 7.968 1.00 11.06 C ATOM 701 C ILE A 96 19.801 -8.962 8.691 1.00 12.60 C ATOM 702 O ILE A 96 21.022 -8.918 8.737 1.00 13.60 O ATOM 703 CB ILE A 96 19.151 -9.946 6.432 1.00 13.14 C ATOM 704 CG1 ILE A 96 20.598 -10.059 5.981 1.00 16.68 C ATOM 705 CG2 ILE A 96 18.514 -8.594 6.039 1.00 14.27 C ATOM 706 CD1 ILE A 96 20.746 -10.727 4.667 1.00 26.54 C ATOM 707 N GLY A 97 19.059 -8.042 9.296 1.00 10.56 N ATOM 708 CA GLY A 97 19.670 -6.953 10.026 1.00 10.16 C ATOM 709 C GLY A 97 20.235 -5.913 9.061 1.00 11.40 C ATOM 710 O GLY A 97 20.179 -6.079 7.840 1.00 11.46 O ATOM 711 N MET A 98 20.817 -4.860 9.613 1.00 9.75 N ATOM 712 CA MET A 98 21.369 -3.814 8.761 1.00 8.12 C ATOM 713 C MET A 98 22.816 -3.557 9.159 1.00 15.27 C ATOM 714 O MET A 98 23.148 -3.569 10.344 1.00 14.55 O ATOM 715 CB MET A 98 20.545 -2.529 9.023 1.00 10.70 C ATOM 716 CG MET A 98 19.221 -2.527 8.273 1.00 12.29 C ATOM 717 SD MET A 98 18.182 -1.104 8.699 1.00 15.45 S ATOM 718 CE MET A 98 17.755 -1.587 10.406 1.00 14.19 C ATOM 719 N THR A 99 23.641 -3.196 8.179 1.00 10.60 N ATOM 720 CA THR A 99 24.976 -2.757 8.447 1.00 12.59 C ATOM 721 C THR A 99 24.908 -1.273 8.834 1.00 14.48 C ATOM 722 O THR A 99 23.851 -0.618 8.813 1.00 14.61 O ATOM 723 CB THR A 99 25.834 -2.860 7.199 1.00 15.14 C ATOM 724 OG1 THR A 99 25.295 -1.970 6.197 1.00 15.04 O ATOM 725 CG2 THR A 99 25.807 -4.314 6.673 1.00 14.36 C ATOM 726 N LYS A 100 26.060 -0.721 9.164 1.00 11.44 N ATOM 727 CA LYS A 100 26.075 0.678 9.508 1.00 11.38 C ATOM 728 C LYS A 100 25.625 1.540 8.333 1.00 13.37 C ATOM 729 O LYS A 100 24.800 2.456 8.506 1.00 13.96 O ATOM 730 CB LYS A 100 27.489 1.098 9.892 1.00 14.47 C ATOM 731 CG LYS A 100 27.514 2.448 10.596 1.00 17.42 C ATOM 732 CD LYS A 100 28.999 2.771 10.805 1.00 24.99 C ATOM 733 CE LYS A 100 29.235 4.109 11.434 1.00 35.94 C ATOM 734 NZ LYS A 100 30.716 4.411 11.320 1.00 24.33 N ATOM 735 N ALA A 101 26.135 1.218 7.140 1.00 12.65 N ATOM 736 CA ALA A 101 25.785 1.977 5.938 1.00 12.47 C ATOM 737 C ALA A 101 24.294 1.813 5.682 1.00 14.87 C ATOM 738 O ALA A 101 23.617 2.782 5.360 1.00 14.31 O ATOM 739 CB ALA A 101 26.598 1.528 4.718 1.00 13.83 C ATOM 740 N ASP A 102 23.755 0.602 5.893 1.00 11.85 N ATOM 741 CA ASP A 102 22.297 0.392 5.656 1.00 11.69 C ATOM 742 C ASP A 102 21.481 1.297 6.605 1.00 15.19 C ATOM 743 O ASP A 102 20.459 1.894 6.189 1.00 13.55 O ATOM 744 CB ASP A 102 21.893 -1.049 5.907 1.00 14.62 C ATOM 745 CG ASP A 102 22.546 -2.035 4.935 1.00 19.30 C ATOM 746 OD1 ASP A 102 23.003 -1.591 3.836 1.00 18.18 O ATOM 747 OD2 ASP A 102 22.573 -3.263 5.269 1.00 19.83 O ATOM 748 N LEU A 103 21.872 1.378 7.880 1.00 14.75 N ATOM 749 CA LEU A 103 21.151 2.285 8.796 1.00 16.02 C ATOM 750 C LEU A 103 21.215 3.724 8.285 1.00 16.87 C ATOM 751 O LEU A 103 20.233 4.430 8.214 1.00 15.95 O ATOM 752 CB LEU A 103 21.748 2.278 10.210 1.00 16.56 C ATOM 753 CG LEU A 103 21.329 1.245 11.234 1.00 18.93 C ATOM 754 CD1 LEU A 103 22.082 1.561 12.509 1.00 16.89 C ATOM 755 CD2 LEU A 103 19.823 1.244 11.476 1.00 18.19 C ATOM 756 N ILE A 104 22.423 4.188 8.024 1.00 11.28 N ATOM 757 CA ILE A 104 22.641 5.564 7.595 1.00 11.19 C ATOM 758 C ILE A 104 21.883 5.913 6.304 1.00 13.45 C ATOM 759 O ILE A 104 21.330 6.995 6.200 1.00 16.35 O ATOM 760 CB ILE A 104 24.162 5.798 7.496 1.00 13.60 C ATOM 761 CG1 ILE A 104 24.757 5.931 8.905 1.00 14.65 C ATOM 762 CG2 ILE A 104 24.526 6.980 6.566 1.00 15.49 C ATOM 763 CD1 ILE A 104 26.258 5.712 8.930 1.00 21.53 C ATOM 764 N ASN A 105 21.896 5.000 5.313 1.00 10.41 N ATOM 765 CA ASN A 105 21.206 5.200 4.049 1.00 11.33 C ATOM 766 C ASN A 105 19.701 5.094 4.180 1.00 13.91 C ATOM 767 O ASN A 105 18.966 5.815 3.521 1.00 15.03 O ATOM 768 CB ASN A 105 21.681 4.164 2.954 1.00 9.34 C ATOM 769 CG ASN A 105 23.083 4.463 2.464 1.00 17.59 C ATOM 770 OD1 ASN A 105 23.480 5.636 2.398 1.00 18.26 O ATOM 771 ND2 ASN A 105 23.857 3.425 2.144 1.00 15.70 N ATOM 772 N ASN A 106 19.236 4.111 4.939 1.00 13.39 N ATOM 773 CA ASN A 106 17.797 3.852 5.003 1.00 13.60 C ATOM 774 C ASN A 106 17.061 4.688 6.021 1.00 16.49 C ATOM 775 O ASN A 106 15.848 4.882 5.904 1.00 16.67 O ATOM 776 CB ASN A 106 17.533 2.393 5.331 1.00 15.30 C ATOM 777 CG ASN A 106 17.653 1.507 4.133 1.00 30.81 C ATOM 778 OD1 ASN A 106 17.429 1.946 3.012 1.00 32.00 O ATOM 779 ND2 ASN A 106 18.011 0.240 4.358 1.00 36.38 N ATOM 780 N LEU A 107 17.777 5.107 7.054 1.00 12.70 N ATOM 781 CA LEU A 107 17.144 5.812 8.152 1.00 13.29 C ATOM 782 C LEU A 107 17.465 7.271 8.280 1.00 16.73 C ATOM 783 O LEU A 107 17.507 7.814 9.393 1.00 16.57 O ATOM 784 CB LEU A 107 17.329 5.039 9.470 1.00 12.73 C ATOM 785 CG LEU A 107 16.616 3.678 9.491 1.00 15.92 C ATOM 786 CD1 LEU A 107 16.592 3.059 10.893 1.00 15.96 C ATOM 787 CD2 LEU A 107 15.188 3.698 8.887 1.00 20.18 C ATOM 788 N GLY A 108 17.690 7.942 7.150 1.00 14.40 N ATOM 789 CA GLY A 108 17.657 9.381 7.221 1.00 16.04 C ATOM 790 C GLY A 108 18.616 10.306 6.531 1.00 18.71 C ATOM 791 O GLY A 108 18.334 11.483 6.382 1.00 17.98 O ATOM 792 N THR A 109 19.798 9.812 6.231 1.00 14.94 N ATOM 793 CA THR A 109 20.849 10.684 5.737 1.00 18.00 C ATOM 794 C THR A 109 20.673 11.130 4.276 1.00 24.03 C ATOM 795 O THR A 109 21.215 12.166 3.843 1.00 25.42 O ATOM 796 CB THR A 109 22.143 9.899 5.953 1.00 25.50 C ATOM 797 OG1 THR A 109 23.154 10.694 6.557 1.00 35.27 O ATOM 798 CG2 THR A 109 22.556 9.204 4.700 1.00 15.06 C ATOM 799 N ILE A 110 19.962 10.334 3.494 1.00 18.89 N ATOM 800 CA ILE A 110 19.793 10.650 2.094 1.00 18.68 C ATOM 801 C ILE A 110 18.333 10.713 1.701 1.00 22.68 C ATOM 802 O ILE A 110 17.457 10.145 2.364 1.00 22.43 O ATOM 803 CB ILE A 110 20.493 9.605 1.204 1.00 22.62 C ATOM 804 CG1 ILE A 110 19.855 8.234 1.406 1.00 21.72 C ATOM 805 CG2 ILE A 110 21.999 9.603 1.484 1.00 25.36 C ATOM 806 CD1 ILE A 110 20.535 7.144 0.582 1.00 24.15 C ATOM 807 N ALA A 111 18.087 11.370 0.575 1.00 19.51 N ATOM 808 CA ALA A 111 16.736 11.513 0.050 1.00 20.37 C ATOM 809 C ALA A 111 16.132 10.182 -0.314 1.00 24.70 C ATOM 810 O ALA A 111 16.836 9.287 -0.759 1.00 26.02 O ATOM 811 CB ALA A 111 16.752 12.424 -1.208 1.00 21.98 C ATOM 812 N LYS A 112 14.821 10.071 -0.151 1.00 19.81 N ATOM 813 CA LYS A 112 14.085 8.898 -0.582 1.00 19.88 C ATOM 814 C LYS A 112 13.226 9.411 -1.749 1.00 24.50 C ATOM 815 O LYS A 112 12.643 10.481 -1.662 1.00 24.72 O ATOM 816 CB LYS A 112 13.176 8.366 0.551 1.00 22.77 C ATOM 817 CG LYS A 112 13.925 7.561 1.670 1.00 27.23 C ATOM 818 CD LYS A 112 14.102 6.104 1.245 1.00 39.78 C ATOM 819 CE LYS A 112 15.206 5.368 2.032 1.00 44.97 C ATOM 820 NZ LYS A 112 16.613 5.494 1.454 1.00 33.35 N ATOM 821 N SER A 113 13.188 8.661 -2.838 1.00 22.07 N ATOM 822 CA SER A 113 12.439 9.023 -4.031 1.00 23.23 C ATOM 823 C SER A 113 11.010 9.520 -3.786 1.00 28.52 C ATOM 824 O SER A 113 10.514 10.407 -4.491 1.00 26.51 O ATOM 825 CB SER A 113 12.311 7.788 -4.941 1.00 26.64 C ATOM 826 OG SER A 113 13.548 7.140 -5.114 1.00 44.39 O ATOM 827 N GLY A 114 10.295 8.863 -2.882 1.00 25.23 N ATOM 828 CA GLY A 114 8.892 9.197 -2.737 1.00 25.10 C ATOM 829 C GLY A 114 8.513 10.258 -1.723 1.00 27.24 C ATOM 830 O GLY A 114 7.337 10.609 -1.594 1.00 24.85 O ATOM 831 N THR A 115 9.499 10.817 -1.044 1.00 22.22 N ATOM 832 CA THR A 115 9.190 11.783 0.008 1.00 20.94 C ATOM 833 C THR A 115 8.333 12.976 -0.402 1.00 22.72 C ATOM 834 O THR A 115 7.331 13.274 0.242 1.00 21.58 O ATOM 835 CB THR A 115 10.446 12.243 0.766 1.00 24.72 C ATOM 836 OG1 THR A 115 11.270 11.112 1.063 1.00 25.34 O ATOM 837 CG2 THR A 115 10.043 12.946 2.064 1.00 20.66 C ATOM 838 N LYS A 116 8.805 13.716 -1.398 1.00 19.65 N ATOM 839 CA LYS A 116 8.123 14.925 -1.833 1.00 19.00 C ATOM 840 C LYS A 116 6.705 14.617 -2.288 1.00 21.05 C ATOM 841 O LYS A 116 5.737 15.288 -1.893 1.00 21.25 O ATOM 842 CB LYS A 116 8.919 15.592 -2.964 1.00 21.52 C ATOM 843 CG LYS A 116 9.998 16.547 -2.468 1.00 37.95 C ATOM 844 CD LYS A 116 10.731 17.207 -3.630 1.00 46.42 C ATOM 845 CE LYS A 116 11.797 16.283 -4.198 1.00 57.73 C ATOM 846 NZ LYS A 116 12.676 16.988 -5.170 1.00 70.70 N ATOM 847 N ALA A 117 6.576 13.615 -3.143 1.00 19.33 N ATOM 848 CA ALA A 117 5.265 13.268 -3.655 1.00 20.05 C ATOM 849 C ALA A 117 4.354 12.835 -2.539 1.00 22.22 C ATOM 850 O ALA A 117 3.148 13.115 -2.547 1.00 24.34 O ATOM 851 CB ALA A 117 5.377 12.184 -4.707 1.00 21.42 C ATOM 852 N PHE A 118 4.917 12.164 -1.547 1.00 19.17 N ATOM 853 CA PHE A 118 4.101 11.710 -0.451 1.00 17.60 C ATOM 854 C PHE A 118 3.606 12.870 0.372 1.00 20.62 C ATOM 855 O PHE A 118 2.427 12.943 0.710 1.00 20.10 O ATOM 856 CB PHE A 118 4.781 10.657 0.405 1.00 19.17 C ATOM 857 CG PHE A 118 3.902 10.165 1.528 1.00 20.64 C ATOM 858 CD1 PHE A 118 2.605 9.735 1.252 1.00 23.53 C ATOM 859 CD2 PHE A 118 4.269 10.342 2.856 1.00 22.57 C ATOM 860 CE1 PHE A 118 1.751 9.333 2.278 1.00 23.39 C ATOM 861 CE2 PHE A 118 3.422 9.941 3.883 1.00 25.60 C ATOM 862 CZ PHE A 118 2.169 9.429 3.587 1.00 24.15 C ATOM 863 N MET A 119 4.471 13.850 0.606 1.00 19.10 N ATOM 864 CA MET A 119 4.052 15.029 1.352 1.00 17.59 C ATOM 865 C MET A 119 2.969 15.744 0.549 1.00 22.79 C ATOM 866 O MET A 119 1.991 16.204 1.116 1.00 20.58 O ATOM 867 CB MET A 119 5.239 15.949 1.590 1.00 19.06 C ATOM 868 CG MET A 119 6.266 15.327 2.503 1.00 22.34 C ATOM 869 SD MET A 119 7.397 16.526 3.157 1.00 27.08 S ATOM 870 CE MET A 119 8.322 16.838 1.668 1.00 23.43 C ATOM 871 N GLU A 120 3.144 15.827 -0.774 1.00 19.59 N ATOM 872 CA GLU A 120 2.134 16.501 -1.586 1.00 20.07 C ATOM 873 C GLU A 120 0.785 15.788 -1.509 1.00 24.27 C ATOM 874 O GLU A 120 -0.243 16.431 -1.450 1.00 25.73 O ATOM 875 CB GLU A 120 2.607 16.708 -3.041 1.00 20.88 C ATOM 876 CG GLU A 120 3.730 17.734 -3.132 1.00 28.26 C ATOM 877 CD GLU A 120 4.264 17.945 -4.533 1.00 44.88 C ATOM 878 OE1 GLU A 120 5.498 18.035 -4.679 1.00 35.33 O ATOM 879 OE2 GLU A 120 3.458 18.138 -5.467 1.00 29.99 O ATOM 880 N ALA A 121 0.805 14.461 -1.448 1.00 20.35 N ATOM 881 CA ALA A 121 -0.415 13.664 -1.309 1.00 20.82 C ATOM 882 C ALA A 121 -1.050 13.909 0.046 1.00 24.37 C ATOM 883 O ALA A 121 -2.267 14.049 0.153 1.00 21.76 O ATOM 884 CB ALA A 121 -0.090 12.217 -1.452 1.00 21.77 C ATOM 885 N LEU A 122 -0.231 13.965 1.093 1.00 20.73 N ATOM 886 CA LEU A 122 -0.771 14.196 2.430 1.00 22.92 C ATOM 887 C LEU A 122 -1.441 15.545 2.454 1.00 30.23 C ATOM 888 O LEU A 122 -2.586 15.692 2.901 1.00 29.68 O ATOM 889 CB LEU A 122 0.334 14.154 3.469 1.00 23.89 C ATOM 890 CG LEU A 122 0.787 12.754 3.848 1.00 27.42 C ATOM 891 CD1 LEU A 122 1.846 12.916 4.967 1.00 26.47 C ATOM 892 CD2 LEU A 122 -0.393 11.901 4.329 1.00 25.55 C ATOM 893 N GLN A 123 -0.736 16.523 1.915 1.00 28.92 N ATOM 894 CA GLN A 123 -1.242 17.883 1.858 1.00 30.05 C ATOM 895 C GLN A 123 -2.576 17.992 1.118 1.00 36.66 C ATOM 896 O GLN A 123 -3.388 18.857 1.442 1.00 37.79 O ATOM 897 CB GLN A 123 -0.161 18.832 1.318 1.00 31.28 C ATOM 898 CG GLN A 123 1.019 18.942 2.304 1.00 32.96 C ATOM 899 CD GLN A 123 2.241 19.646 1.733 1.00 56.61 C ATOM 900 OE1 GLN A 123 2.901 20.425 2.426 1.00 53.80 O ATOM 901 NE2 GLN A 123 2.594 19.314 0.495 1.00 48.10 N ATOM 902 N ALA A 124 -2.840 17.039 0.221 1.00 33.68 N ATOM 903 CA ALA A 124 -4.091 16.970 -0.528 1.00 34.42 C ATOM 904 C ALA A 124 -5.152 16.172 0.224 1.00 41.83 C ATOM 905 O ALA A 124 -6.277 16.008 -0.263 1.00 42.45 O ATOM 906 CB ALA A 124 -3.855 16.347 -1.891 1.00 34.81 C ATOM 907 N GLY A 125 -4.792 15.634 1.387 1.00 37.74 N ATOM 908 CA GLY A 125 -5.745 14.866 2.166 1.00 36.26 C ATOM 909 C GLY A 125 -5.657 13.357 2.024 1.00 37.25 C ATOM 910 O GLY A 125 -6.574 12.638 2.424 1.00 37.61 O ATOM 911 N ALA A 126 -4.554 12.861 1.469 1.00 30.10 N ATOM 912 CA ALA A 126 -4.393 11.426 1.331 1.00 28.02 C ATOM 913 C ALA A 126 -4.427 10.812 2.733 1.00 28.17 C ATOM 914 O ALA A 126 -4.161 11.489 3.738 1.00 26.80 O ATOM 915 CB ALA A 126 -3.061 11.097 0.643 1.00 28.70 C ATOM 916 N ASP A 127 -4.750 9.529 2.797 1.00 24.03 N ATOM 917 CA ASP A 127 -4.743 8.863 4.071 1.00 24.21 C ATOM 918 C ASP A 127 -3.306 8.467 4.357 1.00 25.78 C ATOM 919 O ASP A 127 -2.557 8.091 3.445 1.00 25.28 O ATOM 920 CB ASP A 127 -5.620 7.630 4.077 1.00 27.13 C ATOM 921 CG ASP A 127 -5.871 7.120 5.489 1.00 35.74 C ATOM 922 OD1 ASP A 127 -6.640 7.780 6.266 1.00 34.21 O ATOM 923 OD2 ASP A 127 -5.258 6.082 5.813 1.00 35.15 O ATOM 924 N ILE A 128 -2.925 8.584 5.622 1.00 20.38 N ATOM 925 CA ILE A 128 -1.565 8.258 6.024 1.00 19.44 C ATOM 926 C ILE A 128 -1.182 6.826 5.607 1.00 19.51 C ATOM 927 O ILE A 128 -0.006 6.513 5.426 1.00 16.34 O ATOM 928 CB ILE A 128 -1.371 8.497 7.534 1.00 21.80 C ATOM 929 CG1 ILE A 128 0.126 8.560 7.880 1.00 22.17 C ATOM 930 CG2 ILE A 128 -2.100 7.421 8.329 1.00 23.27 C ATOM 931 CD1 ILE A 128 0.817 9.861 7.471 1.00 25.31 C ATOM 932 N SER A 129 -2.181 5.957 5.454 1.00 21.38 N ATOM 933 CA SER A 129 -1.942 4.578 5.042 1.00 21.77 C ATOM 934 C SER A 129 -1.127 4.410 3.746 1.00 23.34 C ATOM 935 O SER A 129 -0.510 3.377 3.525 1.00 22.73 O ATOM 936 CB SER A 129 -3.272 3.825 4.938 1.00 28.31 C ATOM 937 OG SER A 129 -3.052 2.487 4.509 1.00 43.74 O ATOM 938 N MET A 130 -1.115 5.434 2.903 1.00 23.13 N ATOM 939 CA MET A 130 -0.373 5.399 1.633 1.00 24.69 C ATOM 940 C MET A 130 1.134 5.452 1.840 1.00 24.33 C ATOM 941 O MET A 130 1.932 5.159 0.927 1.00 24.37 O ATOM 942 CB MET A 130 -0.801 6.606 0.782 1.00 29.03 C ATOM 943 CG MET A 130 -2.214 6.482 0.252 1.00 35.81 C ATOM 944 SD MET A 130 -2.246 4.970 -0.710 1.00 42.20 S ATOM 945 CE MET A 130 -1.226 5.523 -2.151 1.00 38.51 C ATOM 946 N ILE A 131 1.534 5.821 3.048 1.00 20.12 N ATOM 947 CA ILE A 131 2.964 6.005 3.359 1.00 18.31 C ATOM 948 C ILE A 131 3.888 4.886 2.885 1.00 22.09 C ATOM 949 O ILE A 131 5.016 5.139 2.450 1.00 22.08 O ATOM 950 CB ILE A 131 3.164 6.323 4.866 1.00 18.90 C ATOM 951 CG1 ILE A 131 4.622 6.755 5.154 1.00 20.36 C ATOM 952 CG2 ILE A 131 2.834 5.110 5.686 1.00 16.60 C ATOM 953 CD1 ILE A 131 4.813 7.471 6.492 1.00 17.99 C ATOM 954 N GLY A 132 3.463 3.647 3.084 1.00 20.70 N ATOM 955 CA GLY A 132 4.282 2.500 2.720 1.00 20.23 C ATOM 956 C GLY A 132 4.599 2.465 1.229 1.00 23.01 C ATOM 957 O GLY A 132 5.735 2.217 0.835 1.00 21.90 O ATOM 958 N GLN A 133 3.586 2.677 0.394 1.00 20.19 N ATOM 959 CA GLN A 133 3.848 2.669 -1.048 1.00 21.08 C ATOM 960 C GLN A 133 4.918 3.656 -1.463 1.00 24.31 C ATOM 961 O GLN A 133 5.563 3.484 -2.516 1.00 23.67 O ATOM 962 CB GLN A 133 2.567 2.985 -1.804 1.00 22.68 C ATOM 963 CG GLN A 133 1.474 1.981 -1.600 1.00 27.50 C ATOM 964 CD GLN A 133 0.143 2.515 -2.075 1.00 51.11 C ATOM 965 OE1 GLN A 133 0.040 3.035 -3.180 1.00 45.55 O ATOM 966 NE2 GLN A 133 -0.856 2.485 -1.203 1.00 46.27 N ATOM 967 N PHE A 134 5.007 4.769 -0.731 1.00 21.11 N ATOM 968 CA PHE A 134 5.947 5.829 -1.084 1.00 20.39 C ATOM 969 C PHE A 134 7.375 5.587 -0.620 1.00 25.35 C ATOM 970 O PHE A 134 8.241 6.427 -0.845 1.00 27.14 O ATOM 971 CB PHE A 134 5.453 7.197 -0.625 1.00 21.91 C ATOM 972 CG PHE A 134 4.305 7.734 -1.426 1.00 22.25 C ATOM 973 CD1 PHE A 134 3.006 7.444 -1.074 1.00 25.23 C ATOM 974 CD2 PHE A 134 4.542 8.613 -2.498 1.00 25.82 C ATOM 975 CE1 PHE A 134 1.943 7.996 -1.775 1.00 25.78 C ATOM 976 CE2 PHE A 134 3.498 9.176 -3.193 1.00 27.12 C ATOM 977 CZ PHE A 134 2.207 8.863 -2.856 1.00 25.92 C ATOM 978 N GLY A 135 7.620 4.449 0.028 1.00 19.19 N ATOM 979 CA GLY A 135 8.962 4.068 0.436 1.00 19.37 C ATOM 980 C GLY A 135 9.416 4.697 1.739 1.00 21.45 C ATOM 981 O GLY A 135 10.544 4.473 2.169 1.00 21.18 O ATOM 982 N VAL A 136 8.535 5.458 2.377 1.00 19.90 N ATOM 983 CA VAL A 136 8.881 6.110 3.649 1.00 19.41 C ATOM 984 C VAL A 136 8.092 5.513 4.808 1.00 20.62 C ATOM 985 O VAL A 136 7.852 6.208 5.800 1.00 17.65 O ATOM 986 CB VAL A 136 8.724 7.668 3.575 1.00 22.46 C ATOM 987 CG1 VAL A 136 9.900 8.270 2.785 1.00 22.08 C ATOM 988 CG2 VAL A 136 7.431 8.047 2.876 1.00 21.81 C ATOM 989 N GLY A 137 7.690 4.245 4.684 1.00 17.58 N ATOM 990 CA GLY A 137 6.871 3.599 5.715 1.00 16.46 C ATOM 991 C GLY A 137 7.435 3.632 7.122 1.00 15.38 C ATOM 992 O GLY A 137 6.685 3.727 8.104 1.00 14.33 O ATOM 993 N PHE A 138 8.760 3.565 7.252 1.00 12.04 N ATOM 994 CA PHE A 138 9.348 3.531 8.613 1.00 12.22 C ATOM 995 C PHE A 138 8.874 4.734 9.461 1.00 10.10 C ATOM 996 O PHE A 138 8.594 4.606 10.646 1.00 11.66 O ATOM 997 CB PHE A 138 10.881 3.574 8.490 1.00 14.93 C ATOM 998 CG PHE A 138 11.552 3.906 9.779 1.00 15.45 C ATOM 999 CD1 PHE A 138 11.487 3.005 10.843 1.00 17.40 C ATOM 1000 CD2 PHE A 138 12.100 5.157 9.989 1.00 15.53 C ATOM 1001 CE1 PHE A 138 12.026 3.340 12.080 1.00 17.69 C ATOM 1002 CE2 PHE A 138 12.671 5.479 11.212 1.00 15.05 C ATOM 1003 CZ PHE A 138 12.607 4.583 12.256 1.00 14.28 C ATOM 1004 N TYR A 139 8.793 5.891 8.817 1.00 9.11 N ATOM 1005 CA TYR A 139 8.445 7.140 9.511 1.00 8.88 C ATOM 1006 C TYR A 139 7.060 7.183 10.098 1.00 11.12 C ATOM 1007 O TYR A 139 6.767 8.015 10.967 1.00 12.08 O ATOM 1008 CB TYR A 139 8.740 8.339 8.592 1.00 9.01 C ATOM 1009 CG TYR A 139 10.245 8.434 8.318 1.00 10.90 C ATOM 1010 CD1 TYR A 139 11.140 8.819 9.314 1.00 12.55 C ATOM 1011 CD2 TYR A 139 10.766 7.982 7.108 1.00 12.38 C ATOM 1012 CE1 TYR A 139 12.559 8.822 9.063 1.00 13.38 C ATOM 1013 CE2 TYR A 139 12.132 8.017 6.831 1.00 12.73 C ATOM 1014 CZ TYR A 139 13.024 8.444 7.807 1.00 13.76 C ATOM 1015 OH TYR A 139 14.391 8.317 7.574 1.00 14.85 O ATOM 1016 N SER A 140 6.217 6.236 9.698 1.00 11.75 N ATOM 1017 CA SER A 140 4.894 6.085 10.318 1.00 13.35 C ATOM 1018 C SER A 140 5.009 5.803 11.825 1.00 13.52 C ATOM 1019 O SER A 140 4.061 6.098 12.614 1.00 13.01 O ATOM 1020 CB SER A 140 4.112 4.934 9.642 1.00 14.41 C ATOM 1021 OG SER A 140 4.707 3.688 9.931 1.00 11.28 O ATOM 1022 N ALA A 141 6.201 5.364 12.269 1.00 10.64 N ATOM 1023 CA ALA A 141 6.382 5.110 13.680 1.00 11.53 C ATOM 1024 C ALA A 141 6.120 6.421 14.443 1.00 12.53 C ATOM 1025 O ALA A 141 5.669 6.393 15.584 1.00 13.27 O ATOM 1026 CB ALA A 141 7.788 4.582 14.005 1.00 11.20 C ATOM 1027 N TYR A 142 6.460 7.547 13.831 1.00 13.00 N ATOM 1028 CA TYR A 142 6.279 8.846 14.486 1.00 11.23 C ATOM 1029 C TYR A 142 4.837 9.356 14.622 1.00 13.78 C ATOM 1030 O TYR A 142 4.554 10.388 15.272 1.00 13.29 O ATOM 1031 CB TYR A 142 7.223 9.903 13.922 1.00 10.06 C ATOM 1032 CG TYR A 142 8.669 9.597 14.261 1.00 9.05 C ATOM 1033 CD1 TYR A 142 9.194 9.989 15.484 1.00 12.12 C ATOM 1034 CD2 TYR A 142 9.428 8.761 13.449 1.00 10.94 C ATOM 1035 CE1 TYR A 142 10.505 9.686 15.851 1.00 11.01 C ATOM 1036 CE2 TYR A 142 10.740 8.390 13.821 1.00 12.79 C ATOM 1037 CZ TYR A 142 11.235 8.819 15.041 1.00 13.07 C ATOM 1038 OH TYR A 142 12.515 8.494 15.397 1.00 13.98 O ATOM 1039 N LEU A 143 3.918 8.595 14.061 1.00 12.24 N ATOM 1040 CA LEU A 143 2.500 8.887 14.220 1.00 11.48 C ATOM 1041 C LEU A 143 2.137 8.563 15.652 1.00 15.31 C ATOM 1042 O LEU A 143 1.278 9.228 16.220 1.00 14.83 O ATOM 1043 CB LEU A 143 1.676 7.959 13.316 1.00 11.16 C ATOM 1044 CG LEU A 143 1.787 8.260 11.821 1.00 14.47 C ATOM 1045 CD1 LEU A 143 1.108 7.099 11.052 1.00 15.66 C ATOM 1046 CD2 LEU A 143 1.165 9.602 11.436 1.00 14.07 C ATOM 1047 N VAL A 144 2.801 7.552 16.222 1.00 10.48 N ATOM 1048 CA VAL A 144 2.475 7.092 17.586 1.00 8.84 C ATOM 1049 C VAL A 144 3.582 7.227 18.650 1.00 13.32 C ATOM 1050 O VAL A 144 3.297 7.109 19.849 1.00 13.45 O ATOM 1051 CB VAL A 144 1.964 5.623 17.587 1.00 13.19 C ATOM 1052 CG1 VAL A 144 0.672 5.472 16.684 1.00 12.63 C ATOM 1053 CG2 VAL A 144 3.087 4.710 17.074 1.00 13.90 C ATOM 1054 N ALA A 145 4.827 7.377 18.216 1.00 12.23 N ATOM 1055 CA ALA A 145 5.957 7.405 19.145 1.00 11.67 C ATOM 1056 C ALA A 145 6.659 8.749 19.182 1.00 15.17 C ATOM 1057 O ALA A 145 6.790 9.409 18.128 1.00 14.30 O ATOM 1058 CB ALA A 145 6.962 6.327 18.695 1.00 11.47 C ATOM 1059 N GLU A 146 7.072 9.182 20.374 1.00 13.81 N ATOM 1060 CA GLU A 146 7.845 10.406 20.507 1.00 14.08 C ATOM 1061 C GLU A 146 9.328 10.154 20.394 1.00 15.86 C ATOM 1062 O GLU A 146 10.109 11.096 20.143 1.00 16.89 O ATOM 1063 CB GLU A 146 7.562 11.127 21.821 1.00 16.38 C ATOM 1064 CG GLU A 146 7.418 10.188 22.986 1.00 21.57 C ATOM 1065 CD GLU A 146 6.898 10.911 24.219 1.00 41.20 C ATOM 1066 OE1 GLU A 146 6.335 12.015 24.076 1.00 38.30 O ATOM 1067 OE2 GLU A 146 7.042 10.370 25.327 1.00 30.88 O ATOM 1068 N LYS A 147 9.710 8.890 20.518 1.00 11.44 N ATOM 1069 CA LYS A 147 11.101 8.504 20.324 1.00 11.10 C ATOM 1070 C LYS A 147 11.113 7.095 19.791 1.00 11.19 C ATOM 1071 O LYS A 147 10.288 6.264 20.211 1.00 11.97 O ATOM 1072 CB LYS A 147 11.852 8.582 21.637 1.00 11.41 C ATOM 1073 CG LYS A 147 13.286 8.161 21.560 1.00 15.30 C ATOM 1074 CD LYS A 147 13.980 8.420 22.880 1.00 25.79 C ATOM 1075 CE LYS A 147 15.221 7.535 23.034 1.00 44.92 C ATOM 1076 NZ LYS A 147 16.006 7.828 24.285 1.00 40.25 N ATOM 1077 N VAL A 148 12.040 6.804 18.879 1.00 10.13 N ATOM 1078 CA VAL A 148 12.152 5.468 18.302 1.00 9.22 C ATOM 1079 C VAL A 148 13.612 5.080 18.359 1.00 13.14 C ATOM 1080 O VAL A 148 14.473 5.913 18.073 1.00 12.47 O ATOM 1081 CB VAL A 148 11.651 5.430 16.833 1.00 13.06 C ATOM 1082 CG1 VAL A 148 11.912 4.034 16.175 1.00 12.78 C ATOM 1083 CG2 VAL A 148 10.169 5.861 16.747 1.00 13.72 C ATOM 1084 N THR A 149 13.870 3.856 18.799 1.00 10.69 N ATOM 1085 CA THR A 149 15.238 3.320 18.847 1.00 10.39 C ATOM 1086 C THR A 149 15.208 2.097 17.932 1.00 13.39 C ATOM 1087 O THR A 149 14.262 1.317 17.998 1.00 14.11 O ATOM 1088 CB THR A 149 15.600 2.885 20.274 1.00 13.32 C ATOM 1089 OG1 THR A 149 15.480 4.008 21.177 1.00 15.60 O ATOM 1090 CG2 THR A 149 17.051 2.337 20.338 1.00 16.49 C ATOM 1091 N VAL A 150 16.195 1.958 17.056 1.00 11.13 N ATOM 1092 CA VAL A 150 16.303 0.793 16.183 1.00 9.36 C ATOM 1093 C VAL A 150 17.674 0.162 16.508 1.00 12.99 C ATOM 1094 O VAL A 150 18.714 0.775 16.258 1.00 12.61 O ATOM 1095 CB VAL A 150 16.240 1.204 14.716 1.00 12.78 C ATOM 1096 CG1 VAL A 150 16.526 0.026 13.781 1.00 13.27 C ATOM 1097 CG2 VAL A 150 14.895 1.935 14.389 1.00 11.86 C ATOM 1098 N ILE A 151 17.651 -1.074 17.020 1.00 10.82 N ATOM 1099 CA ILE A 151 18.885 -1.822 17.371 1.00 8.02 C ATOM 1100 C ILE A 151 18.997 -2.870 16.265 1.00 12.93 C ATOM 1101 O ILE A 151 18.026 -3.561 15.982 1.00 11.59 O ATOM 1102 CB ILE A 151 18.786 -2.511 18.746 1.00 10.96 C ATOM 1103 CG1 ILE A 151 18.303 -1.537 19.859 1.00 13.55 C ATOM 1104 CG2 ILE A 151 20.138 -3.145 19.080 1.00 14.77 C ATOM 1105 CD1 ILE A 151 19.237 -0.393 20.059 1.00 26.59 C ATOM 1106 N THR A 152 20.154 -2.966 15.607 1.00 11.15 N ATOM 1107 CA THR A 152 20.269 -3.905 14.498 1.00 9.43 C ATOM 1108 C THR A 152 21.609 -4.624 14.499 1.00 12.53 C ATOM 1109 O THR A 152 22.622 -4.057 14.914 1.00 11.74 O ATOM 1110 CB THR A 152 19.975 -3.164 13.155 1.00 11.67 C ATOM 1111 OG1 THR A 152 19.808 -4.108 12.086 1.00 15.67 O ATOM 1112 CG2 THR A 152 21.097 -2.189 12.848 1.00 11.33 C ATOM 1113 N LYS A 153 21.617 -5.845 13.970 1.00 11.48 N ATOM 1114 CA LYS A 153 22.833 -6.632 13.885 1.00 10.89 C ATOM 1115 C LYS A 153 22.811 -7.473 12.629 1.00 14.36 C ATOM 1116 O LYS A 153 21.865 -8.234 12.393 1.00 12.10 O ATOM 1117 CB LYS A 153 22.990 -7.516 15.118 1.00 13.18 C ATOM 1118 CG LYS A 153 24.187 -8.488 15.020 1.00 17.47 C ATOM 1119 CD LYS A 153 25.515 -7.786 15.119 1.00 17.07 C ATOM 1120 CE LYS A 153 26.701 -8.817 15.216 1.00 16.02 C ATOM 1121 NZ LYS A 153 26.959 -9.498 13.910 1.00 17.25 N ATOM 1122 N HIS A 154 23.782 -7.215 11.765 1.00 11.89 N ATOM 1123 CA HIS A 154 23.951 -7.940 10.503 1.00 11.26 C ATOM 1124 C HIS A 154 25.221 -8.808 10.633 1.00 15.53 C ATOM 1125 O HIS A 154 26.185 -8.385 11.268 1.00 13.86 O ATOM 1126 CB HIS A 154 24.199 -6.894 9.377 1.00 11.80 C ATOM 1127 CG HIS A 154 24.241 -7.481 7.998 1.00 14.89 C ATOM 1128 ND1 HIS A 154 23.191 -7.351 7.105 1.00 16.63 N ATOM 1129 CD2 HIS A 154 25.188 -8.208 7.364 1.00 16.63 C ATOM 1130 CE1 HIS A 154 23.511 -7.947 5.966 1.00 15.89 C ATOM 1131 NE2 HIS A 154 24.702 -8.501 6.107 1.00 17.52 N ATOM 1132 N ASN A 155 25.214 -9.980 9.997 1.00 12.78 N ATOM 1133 CA ASN A 155 26.390 -10.863 9.952 1.00 14.98 C ATOM 1134 C ASN A 155 27.593 -10.076 9.447 1.00 17.44 C ATOM 1135 O ASN A 155 27.476 -9.284 8.521 1.00 17.96 O ATOM 1136 CB ASN A 155 26.139 -12.039 8.992 1.00 15.92 C ATOM 1137 CG ASN A 155 25.154 -13.060 9.547 1.00 20.80 C ATOM 1138 OD1 ASN A 155 24.547 -13.832 8.792 1.00 22.39 O ATOM 1139 ND2 ASN A 155 24.976 -13.060 10.845 1.00 11.61 N ATOM 1140 N ASP A 156 28.765 -10.330 10.027 1.00 18.61 N ATOM 1141 CA ASP A 156 30.000 -9.670 9.573 1.00 20.40 C ATOM 1142 C ASP A 156 30.088 -8.195 9.930 1.00 25.25 C ATOM 1143 O ASP A 156 30.941 -7.475 9.391 1.00 25.59 O ATOM 1144 CB ASP A 156 30.200 -9.815 8.049 1.00 22.80 C ATOM 1145 CG ASP A 156 30.016 -11.257 7.553 1.00 40.04 C ATOM 1146 OD1 ASP A 156 30.550 -12.196 8.190 1.00 41.92 O ATOM 1147 OD2 ASP A 156 29.350 -11.440 6.506 1.00 46.30 O ATOM 1148 N ASP A 157 29.167 -7.702 10.758 1.00 19.00 N ATOM 1149 CA ASP A 157 29.233 -6.305 11.183 1.00 17.70 C ATOM 1150 C ASP A 157 28.933 -6.316 12.668 1.00 19.80 C ATOM 1151 O ASP A 157 28.531 -7.358 13.204 1.00 19.22 O ATOM 1152 CB ASP A 157 28.252 -5.410 10.401 1.00 18.43 C ATOM 1153 CG ASP A 157 28.641 -3.914 10.445 1.00 23.94 C ATOM 1154 OD1 ASP A 157 29.528 -3.544 11.244 1.00 22.12 O ATOM 1155 OD2 ASP A 157 28.106 -3.106 9.645 1.00 27.89 O ATOM 1156 N GLU A 158 29.171 -5.197 13.350 1.00 14.79 N ATOM 1157 CA GLU A 158 28.846 -5.119 14.782 1.00 15.66 C ATOM 1158 C GLU A 158 27.428 -4.587 14.979 1.00 17.37 C ATOM 1159 O GLU A 158 26.753 -4.166 14.009 1.00 19.28 O ATOM 1160 CB GLU A 158 29.857 -4.275 15.575 1.00 17.34 C ATOM 1161 CG GLU A 158 30.038 -2.900 15.036 1.00 22.20 C ATOM 1162 CD GLU A 158 31.236 -2.843 14.085 1.00 64.37 C ATOM 1163 OE1 GLU A 158 31.034 -3.030 12.866 1.00 61.89 O ATOM 1164 OE2 GLU A 158 32.391 -2.735 14.568 1.00 66.52 O ATOM 1165 N GLN A 159 26.951 -4.623 16.217 1.00 13.26 N ATOM 1166 CA GLN A 159 25.590 -4.172 16.466 1.00 10.81 C ATOM 1167 C GLN A 159 25.561 -2.660 16.592 1.00 14.62 C ATOM 1168 O GLN A 159 26.449 -2.050 17.220 1.00 14.70 O ATOM 1169 CB GLN A 159 25.051 -4.840 17.732 1.00 12.70 C ATOM 1170 CG GLN A 159 23.653 -4.422 18.113 1.00 12.09 C ATOM 1171 CD GLN A 159 23.103 -5.377 19.153 1.00 16.10 C ATOM 1172 OE1 GLN A 159 23.237 -6.575 18.977 1.00 20.10 O ATOM 1173 NE2 GLN A 159 22.662 -4.853 20.290 1.00 16.30 N ATOM 1174 N TYR A 160 24.506 -2.055 16.055 1.00 10.64 N ATOM 1175 CA TYR A 160 24.349 -0.607 16.120 1.00 12.11 C ATOM 1176 C TYR A 160 22.980 -0.257 16.665 1.00 15.54 C ATOM 1177 O TYR A 160 22.029 -1.051 16.592 1.00 13.61 O ATOM 1178 CB TYR A 160 24.390 -0.004 14.714 1.00 13.47 C ATOM 1179 CG TYR A 160 25.699 -0.225 14.020 1.00 14.40 C ATOM 1180 CD1 TYR A 160 26.791 0.554 14.345 1.00 15.22 C ATOM 1181 CD2 TYR A 160 25.834 -1.208 13.041 1.00 17.74 C ATOM 1182 CE1 TYR A 160 28.060 0.263 13.797 1.00 15.27 C ATOM 1183 CE2 TYR A 160 27.048 -1.446 12.432 1.00 18.77 C ATOM 1184 CZ TYR A 160 28.149 -0.710 12.819 1.00 25.01 C ATOM 1185 OH TYR A 160 29.327 -0.938 12.189 1.00 21.48 O ATOM 1186 N ALA A 161 22.873 0.958 17.178 1.00 12.83 N ATOM 1187 CA ALA A 161 21.589 1.458 17.678 1.00 13.47 C ATOM 1188 C ALA A 161 21.418 2.852 17.084 1.00 19.25 C ATOM 1189 O ALA A 161 22.223 3.757 17.365 1.00 17.65 O ATOM 1190 CB ALA A 161 21.585 1.585 19.196 1.00 15.03 C ATOM 1191 N TRP A 162 20.334 3.013 16.333 1.00 11.37 N ATOM 1192 CA TRP A 162 19.901 4.284 15.757 1.00 11.93 C ATOM 1193 C TRP A 162 18.822 4.843 16.695 1.00 13.43 C ATOM 1194 O TRP A 162 18.035 4.083 17.288 1.00 11.17 O ATOM 1195 CB TRP A 162 19.290 3.988 14.391 1.00 11.20 C ATOM 1196 CG TRP A 162 18.703 5.110 13.666 1.00 11.05 C ATOM 1197 CD1 TRP A 162 19.242 5.723 12.556 1.00 13.83 C ATOM 1198 CD2 TRP A 162 17.387 5.680 13.842 1.00 10.52 C ATOM 1199 NE1 TRP A 162 18.376 6.679 12.084 1.00 14.32 N ATOM 1200 CE2 TRP A 162 17.198 6.605 12.788 1.00 12.93 C ATOM 1201 CE3 TRP A 162 16.302 5.401 14.705 1.00 10.06 C ATOM 1202 CZ2 TRP A 162 16.005 7.324 12.624 1.00 11.88 C ATOM 1203 CZ3 TRP A 162 15.133 6.162 14.573 1.00 12.35 C ATOM 1204 CH2 TRP A 162 15.012 7.140 13.547 1.00 11.79 C ATOM 1205 N GLU A 163 18.775 6.159 16.857 1.00 11.67 N ATOM 1206 CA GLU A 163 17.795 6.726 17.782 1.00 12.38 C ATOM 1207 C GLU A 163 17.416 8.097 17.325 1.00 15.49 C ATOM 1208 O GLU A 163 18.273 8.848 16.871 1.00 11.72 O ATOM 1209 CB GLU A 163 18.349 6.851 19.207 1.00 14.22 C ATOM 1210 CG GLU A 163 17.330 7.185 20.274 1.00 29.05 C ATOM 1211 CD GLU A 163 17.881 6.902 21.679 1.00 59.51 C ATOM 1212 OE1 GLU A 163 18.266 5.745 21.953 1.00 52.14 O ATOM 1213 OE2 GLU A 163 17.979 7.843 22.492 1.00 59.10 O ATOM 1214 N SER A 164 16.136 8.444 17.479 1.00 13.22 N ATOM 1215 CA SER A 164 15.682 9.784 17.116 1.00 11.40 C ATOM 1216 C SER A 164 14.367 10.106 17.800 1.00 14.26 C ATOM 1217 O SER A 164 13.472 9.243 17.932 1.00 13.20 O ATOM 1218 CB SER A 164 15.493 9.944 15.617 1.00 15.08 C ATOM 1219 OG SER A 164 15.115 11.266 15.272 1.00 15.78 O ATOM 1220 N SER A 165 14.304 11.351 18.259 1.00 11.96 N ATOM 1221 CA SER A 165 13.077 11.927 18.795 1.00 11.46 C ATOM 1222 C SER A 165 12.638 13.013 17.810 1.00 15.25 C ATOM 1223 O SER A 165 11.981 13.969 18.193 1.00 14.99 O ATOM 1224 CB SER A 165 13.345 12.480 20.192 1.00 15.79 C ATOM 1225 OG SER A 165 13.647 11.383 21.063 1.00 19.56 O ATOM 1226 N ALA A 166 12.985 12.834 16.539 1.00 13.95 N ATOM 1227 CA ALA A 166 12.642 13.786 15.480 1.00 15.63 C ATOM 1228 C ALA A 166 13.359 15.104 15.720 1.00 19.13 C ATOM 1229 O ALA A 166 14.534 15.088 16.069 1.00 18.11 O ATOM 1230 CB ALA A 166 11.119 13.948 15.345 1.00 17.49 C ATOM 1231 N GLY A 167 12.726 16.249 15.472 1.00 16.84 N ATOM 1232 CA GLY A 167 13.489 17.471 15.695 1.00 16.41 C ATOM 1233 C GLY A 167 14.639 17.669 14.706 1.00 18.82 C ATOM 1234 O GLY A 167 15.529 18.494 14.925 1.00 17.35 O ATOM 1235 N GLY A 168 14.651 16.883 13.633 1.00 13.54 N ATOM 1236 CA GLY A 168 15.651 16.999 12.596 1.00 13.89 C ATOM 1237 C GLY A 168 16.979 16.266 12.797 1.00 12.82 C ATOM 1238 O GLY A 168 17.846 16.376 11.952 1.00 12.72 O ATOM 1239 N SER A 169 17.075 15.445 13.835 1.00 10.91 N ATOM 1240 CA SER A 169 18.352 14.825 14.171 1.00 12.20 C ATOM 1241 C SER A 169 18.165 13.386 14.541 1.00 13.25 C ATOM 1242 O SER A 169 17.108 13.008 15.032 1.00 13.37 O ATOM 1243 CB SER A 169 18.847 15.560 15.439 1.00 16.78 C ATOM 1244 OG SER A 169 20.116 15.145 15.848 1.00 31.62 O ATOM 1245 N PHE A 170 19.219 12.591 14.367 1.00 10.86 N ATOM 1246 CA PHE A 170 19.200 11.192 14.786 1.00 10.19 C ATOM 1247 C PHE A 170 20.630 10.818 15.102 1.00 11.39 C ATOM 1248 O PHE A 170 21.552 11.493 14.668 1.00 14.01 O ATOM 1249 CB PHE A 170 18.623 10.247 13.731 1.00 10.88 C ATOM 1250 CG PHE A 170 19.433 10.138 12.473 1.00 10.56 C ATOM 1251 CD1 PHE A 170 19.172 10.966 11.408 1.00 14.72 C ATOM 1252 CD2 PHE A 170 20.323 9.079 12.293 1.00 12.47 C ATOM 1253 CE1 PHE A 170 19.816 10.774 10.189 1.00 16.09 C ATOM 1254 CE2 PHE A 170 21.011 8.912 11.091 1.00 16.01 C ATOM 1255 CZ PHE A 170 20.711 9.737 10.029 1.00 15.75 C ATOM 1256 N THR A 171 20.817 9.794 15.908 1.00 9.71 N ATOM 1257 CA THR A 171 22.187 9.360 16.191 1.00 10.28 C ATOM 1258 C THR A 171 22.333 7.891 15.783 1.00 15.01 C ATOM 1259 O THR A 171 21.346 7.142 15.780 1.00 14.09 O ATOM 1260 CB THR A 171 22.552 9.513 17.660 1.00 15.34 C ATOM 1261 OG1 THR A 171 21.593 8.808 18.485 1.00 17.97 O ATOM 1262 CG2 THR A 171 22.602 10.995 18.087 1.00 15.25 C ATOM 1263 N VAL A 172 23.576 7.489 15.493 1.00 10.97 N ATOM 1264 CA VAL A 172 23.908 6.084 15.253 1.00 11.54 C ATOM 1265 C VAL A 172 25.057 5.738 16.194 1.00 14.86 C ATOM 1266 O VAL A 172 26.114 6.379 16.165 1.00 13.16 O ATOM 1267 CB VAL A 172 24.309 5.800 13.792 1.00 14.21 C ATOM 1268 CG1 VAL A 172 24.794 4.360 13.661 1.00 16.23 C ATOM 1269 CG2 VAL A 172 23.092 5.973 12.881 1.00 14.59 C ATOM 1270 N ARG A 173 24.811 4.804 17.101 1.00 13.57 N ATOM 1271 CA ARG A 173 25.876 4.408 18.006 1.00 15.72 C ATOM 1272 C ARG A 173 26.254 2.926 17.929 1.00 21.12 C ATOM 1273 O ARG A 173 25.459 2.063 17.537 1.00 17.34 O ATOM 1274 CB ARG A 173 25.559 4.822 19.419 1.00 20.63 C ATOM 1275 CG ARG A 173 24.378 4.167 20.013 1.00 32.56 C ATOM 1276 CD ARG A 173 24.228 4.571 21.476 1.00 46.33 C ATOM 1277 NE ARG A 173 22.987 4.049 22.024 1.00 50.58 N ATOM 1278 CZ ARG A 173 22.843 2.821 22.504 1.00 61.69 C ATOM 1279 NH1 ARG A 173 23.883 1.992 22.539 1.00 47.08 N ATOM 1280 NH2 ARG A 173 21.661 2.430 22.956 1.00 43.55 N ATOM 1281 N THR A 174 27.504 2.626 18.252 1.00 18.97 N ATOM 1282 C THR A 174 27.340 0.746 19.595 1.00 27.91 C ATOM 1283 O THR A 174 27.495 1.396 20.641 1.00 30.64 O ATOM 1284 CA ATHR A 174 27.930 1.239 18.289 0.50 20.89 C ATOM 1285 CB ATHR A 174 29.451 1.145 18.255 0.50 30.49 C ATOM 1286 OG1ATHR A 174 29.983 1.844 19.388 0.50 32.39 O ATOM 1287 CG2ATHR A 174 29.955 1.788 16.984 0.50 27.98 C ATOM 1288 CA BTHR A 174 27.922 1.239 18.282 0.50 20.28 C ATOM 1289 CB BTHR A 174 29.448 1.147 18.140 0.50 22.67 C ATOM 1290 OG1BTHR A 174 29.799 1.747 16.895 0.50 18.44 O ATOM 1291 CG2BTHR A 174 29.939 -0.297 18.166 0.50 22.18 C ATOM 1292 N ASP A 175 26.529 -0.300 19.515 1.00 24.78 N ATOM 1293 CA ASP A 175 25.786 -0.788 20.670 1.00 25.37 C ATOM 1294 C ASP A 175 26.489 -1.941 21.345 1.00 35.76 C ATOM 1295 O ASP A 175 26.680 -2.988 20.744 1.00 37.08 O ATOM 1296 CB ASP A 175 24.387 -1.241 20.203 1.00 25.45 C ATOM 1297 CG ASP A 175 23.424 -1.537 21.355 1.00 30.54 C ATOM 1298 OD1 ASP A 175 23.534 -0.917 22.438 1.00 37.05 O ATOM 1299 OD2 ASP A 175 22.443 -2.262 21.119 1.00 31.49 O ATOM 1300 N THR A 176 26.825 -1.769 22.610 1.00 35.17 N ATOM 1301 CA THR A 176 27.438 -2.871 23.349 1.00 36.91 C ATOM 1302 C THR A 176 26.477 -3.421 24.406 1.00 43.75 C ATOM 1303 O THR A 176 26.864 -4.189 25.279 1.00 43.90 O ATOM 1304 CB THR A 176 28.856 -2.535 23.868 1.00 41.30 C ATOM 1305 OG1 THR A 176 28.875 -1.207 24.405 1.00 43.22 O ATOM 1306 CG2 THR A 176 29.860 -2.620 22.727 1.00 41.27 C ATOM 1307 N GLY A 177 25.200 -3.080 24.259 1.00 42.65 N ATOM 1308 CA GLY A 177 24.148 -3.549 25.149 1.00 42.83 C ATOM 1309 C GLY A 177 23.636 -4.948 24.813 1.00 44.68 C ATOM 1310 O GLY A 177 24.377 -5.780 24.301 1.00 45.53 O ATOM 1311 N GLU A 178 22.370 -5.208 25.133 1.00 37.81 N ATOM 1312 CA GLU A 178 21.744 -6.496 24.857 1.00 35.41 C ATOM 1313 C GLU A 178 22.000 -6.927 23.420 1.00 30.40 C ATOM 1314 O GLU A 178 21.429 -6.355 22.494 1.00 27.76 O ATOM 1315 CB GLU A 178 20.236 -6.396 25.082 1.00 36.92 C ATOM 1316 CG GLU A 178 19.453 -7.641 24.662 1.00 49.72 C ATOM 1317 CD GLU A 178 17.959 -7.447 24.821 1.00 74.52 C ATOM 1318 OE1 GLU A 178 17.565 -6.608 25.664 1.00 57.75 O ATOM 1319 OE2 GLU A 178 17.185 -8.115 24.097 1.00 73.40 O ATOM 1320 N PRO A 179 22.861 -7.931 23.223 1.00 26.11 N ATOM 1321 CA PRO A 179 23.220 -8.458 21.902 1.00 24.95 C ATOM 1322 C PRO A 179 22.054 -9.216 21.316 1.00 26.46 C ATOM 1323 O PRO A 179 21.440 -10.057 21.982 1.00 25.47 O ATOM 1324 CB PRO A 179 24.357 -9.437 22.197 1.00 27.27 C ATOM 1325 CG PRO A 179 24.150 -9.826 23.598 1.00 32.11 C ATOM 1326 CD PRO A 179 23.679 -8.557 24.275 1.00 28.29 C ATOM 1327 N MET A 180 21.776 -8.942 20.057 1.00 22.39 N ATOM 1328 CA MET A 180 20.672 -9.615 19.397 1.00 22.53 C ATOM 1329 C MET A 180 20.980 -10.778 18.517 1.00 22.18 C ATOM 1330 O MET A 180 20.058 -11.384 18.005 1.00 22.35 O ATOM 1331 CB MET A 180 19.765 -8.671 18.642 1.00 26.74 C ATOM 1332 CG MET A 180 20.428 -7.843 17.628 1.00 33.25 C ATOM 1333 SD MET A 180 19.450 -6.359 17.824 1.00 40.91 S ATOM 1334 CE MET A 180 18.436 -6.904 19.232 1.00 36.26 C ATOM 1335 N GLY A 181 22.247 -11.055 18.268 1.00 16.48 N ATOM 1336 CA GLY A 181 22.567 -12.232 17.445 1.00 14.96 C ATOM 1337 C GLY A 181 22.553 -11.815 16.014 1.00 13.74 C ATOM 1338 O GLY A 181 23.590 -11.727 15.346 1.00 14.41 O ATOM 1339 N ARG A 182 21.341 -11.584 15.517 1.00 11.75 N ATOM 1340 CA ARG A 182 21.171 -11.092 14.169 1.00 11.19 C ATOM 1341 C ARG A 182 19.722 -10.641 14.064 1.00 14.68 C ATOM 1342 O ARG A 182 18.821 -11.333 14.542 1.00 14.24 O ATOM 1343 CB ARG A 182 21.373 -12.184 13.126 1.00 12.16 C ATOM 1344 CG ARG A 182 21.266 -11.666 11.665 1.00 13.40 C ATOM 1345 CD ARG A 182 21.039 -12.806 10.651 1.00 15.19 C ATOM 1346 NE ARG A 182 19.755 -13.469 10.873 1.00 13.26 N ATOM 1347 CZ ARG A 182 19.639 -14.698 11.351 1.00 17.83 C ATOM 1348 NH1 ARG A 182 20.759 -15.397 11.627 1.00 12.56 N ATOM 1349 NH2 ARG A 182 18.433 -15.204 11.599 1.00 13.08 N ATOM 1350 N GLY A 183 19.516 -9.524 13.387 1.00 10.72 N ATOM 1351 CA GLY A 183 18.171 -9.004 13.156 1.00 9.64 C ATOM 1352 C GLY A 183 18.009 -7.543 13.558 1.00 14.27 C ATOM 1353 O GLY A 183 18.979 -6.831 13.760 1.00 12.90 O ATOM 1354 N THR A 184 16.759 -7.113 13.709 1.00 11.02 N ATOM 1355 CA THR A 184 16.473 -5.740 14.100 1.00 11.91 C ATOM 1356 C THR A 184 15.408 -5.749 15.194 1.00 14.39 C ATOM 1357 O THR A 184 14.465 -6.573 15.173 1.00 14.83 O ATOM 1358 CB THR A 184 16.032 -4.981 12.827 1.00 17.15 C ATOM 1359 OG1 THR A 184 17.160 -4.897 11.941 1.00 15.54 O ATOM 1360 CG2 THR A 184 15.422 -3.578 13.124 1.00 15.26 C ATOM 1361 N LYS A 185 15.508 -4.770 16.093 1.00 11.62 N ATOM 1362 CA LYS A 185 14.525 -4.583 17.152 1.00 11.80 C ATOM 1363 C LYS A 185 14.159 -3.101 17.087 1.00 14.72 C ATOM 1364 O LYS A 185 15.055 -2.257 17.093 1.00 14.26 O ATOM 1365 CB LYS A 185 15.198 -4.824 18.521 1.00 15.58 C ATOM 1366 CG LYS A 185 14.291 -4.495 19.719 1.00 20.08 C ATOM 1367 CD LYS A 185 15.077 -4.402 21.041 1.00 29.05 C ATOM 1368 CE LYS A 185 15.663 -5.713 21.485 1.00 38.90 C ATOM 1369 NZ LYS A 185 16.379 -5.537 22.793 1.00 41.49 N ATOM 1370 N VAL A 186 12.868 -2.790 16.941 1.00 9.98 N ATOM 1371 CA VAL A 186 12.389 -1.402 16.912 1.00 9.77 C ATOM 1372 C VAL A 186 11.634 -1.127 18.221 1.00 13.80 C ATOM 1373 O VAL A 186 10.650 -1.798 18.522 1.00 11.77 O ATOM 1374 CB VAL A 186 11.492 -1.103 15.694 1.00 13.70 C ATOM 1375 CG1 VAL A 186 11.150 0.395 15.661 1.00 14.03 C ATOM 1376 CG2 VAL A 186 12.244 -1.474 14.419 1.00 13.43 C ATOM 1377 N ILE A 187 12.084 -0.119 18.963 1.00 9.56 N ATOM 1378 CA ILE A 187 11.462 0.218 20.250 1.00 10.18 C ATOM 1379 C ILE A 187 10.732 1.545 20.089 1.00 12.80 C ATOM 1380 O ILE A 187 11.363 2.567 19.831 1.00 12.18 O ATOM 1381 CB ILE A 187 12.518 0.361 21.376 1.00 14.46 C ATOM 1382 CG1 ILE A 187 13.391 -0.892 21.509 1.00 16.20 C ATOM 1383 CG2 ILE A 187 11.816 0.717 22.711 1.00 15.41 C ATOM 1384 CD1 ILE A 187 14.597 -0.681 22.431 1.00 18.17 C ATOM 1385 N LEU A 188 9.408 1.500 20.199 1.00 9.99 N ATOM 1386 CA LEU A 188 8.595 2.687 20.101 1.00 11.19 C ATOM 1387 C LEU A 188 8.248 3.216 21.476 1.00 12.93 C ATOM 1388 O LEU A 188 7.599 2.503 22.277 1.00 13.10 O ATOM 1389 CB LEU A 188 7.283 2.362 19.389 1.00 11.44 C ATOM 1390 CG LEU A 188 7.469 1.628 18.035 1.00 18.33 C ATOM 1391 CD1 LEU A 188 6.100 1.276 17.461 1.00 19.95 C ATOM 1392 CD2 LEU A 188 8.255 2.474 17.065 1.00 20.56 C ATOM 1393 N HIS A 189 8.689 4.435 21.793 1.00 11.90 N ATOM 1394 CA HIS A 189 8.280 5.063 23.079 1.00 12.15 C ATOM 1395 C HIS A 189 7.002 5.820 22.758 1.00 13.55 C ATOM 1396 O HIS A 189 7.036 6.899 22.144 1.00 15.07 O ATOM 1397 CB HIS A 189 9.327 6.036 23.562 1.00 15.69 C ATOM 1398 CG HIS A 189 10.541 5.352 24.085 1.00 20.60 C ATOM 1399 ND1 HIS A 189 11.507 4.825 23.258 1.00 23.00 N ATOM 1400 CD2 HIS A 189 10.849 4.939 25.336 1.00 23.56 C ATOM 1401 CE1 HIS A 189 12.412 4.195 23.990 1.00 22.11 C ATOM 1402 NE2 HIS A 189 12.033 4.249 25.251 1.00 23.80 N ATOM 1403 N LEU A 190 5.866 5.229 23.106 1.00 12.26 N ATOM 1404 CA LEU A 190 4.579 5.752 22.655 1.00 9.80 C ATOM 1405 C LEU A 190 4.216 7.081 23.313 1.00 15.45 C ATOM 1406 O LEU A 190 4.558 7.315 24.469 1.00 14.07 O ATOM 1407 CB LEU A 190 3.464 4.762 22.963 1.00 9.61 C ATOM 1408 CG LEU A 190 3.567 3.431 22.190 1.00 14.06 C ATOM 1409 CD1 LEU A 190 2.407 2.543 22.607 1.00 13.71 C ATOM 1410 CD2 LEU A 190 3.565 3.655 20.688 1.00 13.74 C ATOM 1411 N LYS A 191 3.526 7.918 22.538 1.00 13.16 N ATOM 1412 CA LYS A 191 3.006 9.183 23.033 1.00 12.86 C ATOM 1413 C LYS A 191 1.868 8.872 24.007 1.00 17.27 C ATOM 1414 O LYS A 191 1.236 7.817 23.950 1.00 15.21 O ATOM 1415 CB LYS A 191 2.402 9.976 21.872 1.00 16.38 C ATOM 1416 CG LYS A 191 3.420 10.589 20.929 1.00 18.52 C ATOM 1417 CD LYS A 191 2.707 11.139 19.697 1.00 20.57 C ATOM 1418 CE LYS A 191 3.681 11.250 18.534 1.00 32.63 C ATOM 1419 NZ LYS A 191 3.073 11.888 17.344 1.00 35.23 N ATOM 1420 N GLU A 192 1.581 9.834 24.881 1.00 15.59 N ATOM 1421 CA GLU A 192 0.531 9.655 25.883 1.00 17.21 C ATOM 1422 C GLU A 192 -0.847 9.370 25.302 1.00 18.27 C ATOM 1423 O GLU A 192 -1.639 8.653 25.924 1.00 20.29 O ATOM 1424 CB GLU A 192 0.445 10.886 26.772 1.00 20.83 C ATOM 1425 CG GLU A 192 -0.577 10.718 27.903 1.00 35.16 C ATOM 1426 CD GLU A 192 -0.219 11.514 29.145 1.00 66.81 C ATOM 1427 OE1 GLU A 192 -0.733 11.166 30.235 1.00 68.80 O ATOM 1428 OE2 GLU A 192 0.583 12.473 29.032 1.00 62.00 O ATOM 1429 N ASP A 193 -1.149 9.965 24.154 1.00 15.57 N ATOM 1430 CA ASP A 193 -2.459 9.720 23.514 1.00 16.98 C ATOM 1431 C ASP A 193 -2.450 8.510 22.563 1.00 20.46 C ATOM 1432 O ASP A 193 -3.363 8.320 21.785 1.00 20.65 O ATOM 1433 CB ASP A 193 -3.005 10.970 22.802 1.00 18.85 C ATOM 1434 CG ASP A 193 -2.104 11.475 21.683 1.00 28.51 C ATOM 1435 OD1 ASP A 193 -1.028 10.901 21.466 1.00 30.96 O ATOM 1436 OD2 ASP A 193 -2.481 12.465 21.013 1.00 36.37 O ATOM 1437 N GLN A 194 -1.415 7.681 22.658 1.00 16.16 N ATOM 1438 CA GLN A 194 -1.305 6.494 21.796 1.00 14.09 C ATOM 1439 C GLN A 194 -1.038 5.190 22.571 1.00 17.70 C ATOM 1440 O GLN A 194 -0.648 4.179 21.981 1.00 16.07 O ATOM 1441 CB GLN A 194 -0.262 6.713 20.674 1.00 15.97 C ATOM 1442 CG GLN A 194 -0.412 8.023 19.871 1.00 15.59 C ATOM 1443 CD GLN A 194 -1.704 8.122 19.031 1.00 31.44 C ATOM 1444 OE1 GLN A 194 -2.202 9.224 18.774 1.00 26.16 O ATOM 1445 NE2 GLN A 194 -2.203 6.992 18.557 1.00 23.70 N ATOM 1446 N THR A 195 -1.305 5.197 23.871 1.00 14.84 N ATOM 1447 CA THR A 195 -1.141 4.009 24.718 1.00 14.83 C ATOM 1448 C THR A 195 -2.087 2.855 24.385 1.00 18.83 C ATOM 1449 O THR A 195 -1.944 1.744 24.931 1.00 19.72 O ATOM 1450 CB THR A 195 -1.207 4.378 26.220 1.00 26.21 C ATOM 1451 OG1 THR A 195 -2.358 5.197 26.458 1.00 27.55 O ATOM 1452 CG2 THR A 195 0.034 5.110 26.653 1.00 23.73 C ATOM 1453 N GLU A 196 -3.086 3.106 23.535 1.00 15.81 N ATOM 1454 CA GLU A 196 -3.996 2.035 23.127 1.00 16.60 C ATOM 1455 C GLU A 196 -3.201 0.889 22.489 1.00 16.75 C ATOM 1456 O GLU A 196 -3.592 -0.282 22.546 1.00 16.44 O ATOM 1457 CB GLU A 196 -4.996 2.553 22.106 1.00 18.38 C ATOM 1458 CG GLU A 196 -4.321 3.056 20.803 1.00 25.17 C ATOM 1459 CD GLU A 196 -5.318 3.585 19.799 1.00 48.78 C ATOM 1460 OE1 GLU A 196 -5.315 4.818 19.566 1.00 44.29 O ATOM 1461 OE2 GLU A 196 -6.122 2.767 19.276 1.00 35.31 O ATOM 1462 N TYR A 197 -2.051 1.226 21.898 1.00 14.35 N ATOM 1463 CA TYR A 197 -1.228 0.204 21.256 1.00 12.84 C ATOM 1464 C TYR A 197 -0.437 -0.694 22.208 1.00 17.06 C ATOM 1465 O TYR A 197 0.333 -1.541 21.754 1.00 18.37 O ATOM 1466 CB TYR A 197 -0.339 0.813 20.156 1.00 14.16 C ATOM 1467 CG TYR A 197 -1.166 1.488 19.097 1.00 14.46 C ATOM 1468 CD1 TYR A 197 -2.084 0.756 18.326 1.00 15.69 C ATOM 1469 CD2 TYR A 197 -1.151 2.882 18.952 1.00 15.34 C ATOM 1470 CE1 TYR A 197 -2.901 1.381 17.398 1.00 17.17 C ATOM 1471 CE2 TYR A 197 -1.987 3.521 18.013 1.00 16.05 C ATOM 1472 CZ TYR A 197 -2.866 2.766 17.261 1.00 23.66 C ATOM 1473 OH TYR A 197 -3.708 3.389 16.373 1.00 22.92 O ATOM 1474 N LEU A 198 -0.624 -0.505 23.512 1.00 14.68 N ATOM 1475 CA LEU A 198 -0.036 -1.367 24.514 1.00 16.02 C ATOM 1476 C LEU A 198 -1.002 -2.487 24.888 1.00 17.98 C ATOM 1477 O LEU A 198 -0.633 -3.377 25.648 1.00 17.44 O ATOM 1478 CB LEU A 198 0.294 -0.583 25.798 1.00 16.86 C ATOM 1479 CG LEU A 198 1.388 0.490 25.712 1.00 19.02 C ATOM 1480 CD1 LEU A 198 1.426 1.407 26.958 1.00 18.97 C ATOM 1481 CD2 LEU A 198 2.728 -0.151 25.411 1.00 20.65 C ATOM 1482 N GLU A 199 -2.257 -2.409 24.425 1.00 14.64 N ATOM 1483 CA GLU A 199 -3.275 -3.385 24.818 1.00 15.47 C ATOM 1484 C GLU A 199 -3.294 -4.611 23.904 1.00 19.64 C ATOM 1485 O GLU A 199 -3.346 -4.475 22.690 1.00 19.40 O ATOM 1486 CB GLU A 199 -4.645 -2.712 24.789 1.00 17.31 C ATOM 1487 CG GLU A 199 -4.801 -1.602 25.841 1.00 23.38 C ATOM 1488 CD GLU A 199 -4.478 -2.082 27.250 1.00 46.43 C ATOM 1489 OE1 GLU A 199 -4.957 -3.168 27.648 1.00 50.76 O ATOM 1490 OE2 GLU A 199 -3.749 -1.367 27.968 1.00 43.48 O ATOM 1491 N GLU A 200 -3.288 -5.811 24.495 1.00 16.66 N ATOM 1492 CA GLU A 200 -3.314 -7.043 23.703 1.00 15.49 C ATOM 1493 C GLU A 200 -4.514 -7.030 22.760 1.00 19.07 C ATOM 1494 O GLU A 200 -4.431 -7.448 21.610 1.00 17.34 O ATOM 1495 CB GLU A 200 -3.489 -8.263 24.627 1.00 16.98 C ATOM 1496 CG GLU A 200 -3.790 -9.542 23.840 1.00 23.88 C ATOM 1497 CD GLU A 200 -3.839 -10.765 24.728 1.00 40.04 C ATOM 1498 OE1 GLU A 200 -3.524 -10.629 25.930 1.00 26.58 O ATOM 1499 OE2 GLU A 200 -4.207 -11.852 24.231 1.00 43.01 O ATOM 1500 N ARG A 201 -5.668 -6.618 23.271 1.00 16.39 N ATOM 1501 CA ARG A 201 -6.835 -6.591 22.425 1.00 17.81 C ATOM 1502 C ARG A 201 -6.635 -5.775 21.142 1.00 20.39 C ATOM 1503 O ARG A 201 -7.027 -6.191 20.037 1.00 19.77 O ATOM 1504 CB ARG A 201 -8.032 -6.059 23.207 1.00 19.13 C ATOM 1505 CG ARG A 201 -9.056 -5.409 22.320 1.00 39.35 C ATOM 1506 CD ARG A 201 -10.284 -6.264 22.126 1.00 53.74 C ATOM 1507 NE ARG A 201 -11.496 -5.474 22.355 1.00 64.57 N ATOM 1508 CZ ARG A 201 -12.695 -5.767 21.857 1.00 77.10 C ATOM 1509 NH1 ARG A 201 -12.853 -6.822 21.068 1.00 59.26 N ATOM 1510 NH2 ARG A 201 -13.736 -4.987 22.128 1.00 65.67 N ATOM 1511 N ARG A 202 -6.018 -4.612 21.291 1.00 15.33 N ATOM 1512 CA ARG A 202 -5.836 -3.722 20.143 1.00 16.00 C ATOM 1513 C ARG A 202 -4.787 -4.297 19.179 1.00 18.25 C ATOM 1514 O ARG A 202 -5.019 -4.394 17.977 1.00 19.46 O ATOM 1515 CB ARG A 202 -5.466 -2.340 20.667 1.00 19.33 C ATOM 1516 CG ARG A 202 -5.335 -1.280 19.617 1.00 22.52 C ATOM 1517 CD ARG A 202 -6.662 -0.853 19.057 1.00 27.77 C ATOM 1518 NE ARG A 202 -6.477 0.321 18.217 1.00 33.41 N ATOM 1519 CZ ARG A 202 -6.875 0.408 16.959 1.00 44.09 C ATOM 1520 NH1 ARG A 202 -7.539 -0.604 16.423 1.00 39.48 N ATOM 1521 NH2 ARG A 202 -6.635 1.521 16.256 1.00 28.53 N ATOM 1522 N ILE A 203 -3.630 -4.661 19.704 1.00 13.43 N ATOM 1523 CA ILE A 203 -2.593 -5.286 18.884 1.00 13.49 C ATOM 1524 C ILE A 203 -3.166 -6.460 18.071 1.00 17.33 C ATOM 1525 O ILE A 203 -2.966 -6.531 16.865 1.00 17.35 O ATOM 1526 CB ILE A 203 -1.424 -5.764 19.757 1.00 15.68 C ATOM 1527 CG1 ILE A 203 -0.739 -4.554 20.433 1.00 15.64 C ATOM 1528 CG2 ILE A 203 -0.457 -6.606 18.912 1.00 17.07 C ATOM 1529 CD1 ILE A 203 0.169 -4.892 21.562 1.00 19.23 C ATOM 1530 N LYS A 204 -3.857 -7.400 18.718 1.00 15.83 N ATOM 1531 CA LYS A 204 -4.442 -8.525 17.966 1.00 16.68 C ATOM 1532 C LYS A 204 -5.347 -8.071 16.837 1.00 17.52 C ATOM 1533 O LYS A 204 -5.327 -8.620 15.744 1.00 15.82 O ATOM 1534 CB LYS A 204 -5.198 -9.484 18.893 1.00 18.43 C ATOM 1535 CG LYS A 204 -4.274 -10.130 19.886 1.00 25.88 C ATOM 1536 CD LYS A 204 -4.839 -11.424 20.422 1.00 40.02 C ATOM 1537 CE LYS A 204 -5.944 -11.174 21.377 1.00 52.23 C ATOM 1538 NZ LYS A 204 -6.282 -12.439 22.093 1.00 64.68 N ATOM 1539 N GLU A 205 -6.198 -7.098 17.143 1.00 16.79 N ATOM 1540 CA GLU A 205 -7.124 -6.527 16.170 1.00 18.01 C ATOM 1541 C GLU A 205 -6.354 -5.978 14.960 1.00 21.22 C ATOM 1542 O GLU A 205 -6.698 -6.270 13.826 1.00 18.16 O ATOM 1543 CB GLU A 205 -7.908 -5.370 16.801 1.00 20.68 C ATOM 1544 CG GLU A 205 -9.006 -5.793 17.761 1.00 36.70 C ATOM 1545 CD GLU A 205 -9.728 -4.607 18.396 1.00 61.63 C ATOM 1546 OE1 GLU A 205 -9.227 -3.458 18.294 1.00 36.09 O ATOM 1547 OE2 GLU A 205 -10.800 -4.831 19.007 1.00 60.25 O ATOM 1548 N ILE A 206 -5.310 -5.182 15.205 1.00 16.34 N ATOM 1549 CA ILE A 206 -4.594 -4.580 14.075 1.00 14.81 C ATOM 1550 C ILE A 206 -3.758 -5.577 13.274 1.00 16.65 C ATOM 1551 O ILE A 206 -3.601 -5.437 12.076 1.00 18.87 O ATOM 1552 CB ILE A 206 -3.845 -3.285 14.439 1.00 19.26 C ATOM 1553 CG1 ILE A 206 -2.687 -3.544 15.358 1.00 21.29 C ATOM 1554 CG2 ILE A 206 -4.797 -2.296 15.082 1.00 20.09 C ATOM 1555 CD1 ILE A 206 -1.925 -2.249 15.707 1.00 28.31 C ATOM 1556 N VAL A 207 -3.257 -6.607 13.930 1.00 14.03 N ATOM 1557 CA VAL A 207 -2.471 -7.600 13.202 1.00 15.79 C ATOM 1558 C VAL A 207 -3.390 -8.388 12.295 1.00 21.02 C ATOM 1559 O VAL A 207 -3.098 -8.591 11.105 1.00 21.15 O ATOM 1560 CB VAL A 207 -1.705 -8.490 14.174 1.00 19.79 C ATOM 1561 CG1 VAL A 207 -1.142 -9.726 13.437 1.00 19.63 C ATOM 1562 CG2 VAL A 207 -0.610 -7.660 14.824 1.00 18.88 C ATOM 1563 N LYS A 208 -4.525 -8.803 12.844 1.00 19.22 N ATOM 1564 CA LYS A 208 -5.520 -9.529 12.043 1.00 17.73 C ATOM 1565 C LYS A 208 -5.992 -8.692 10.854 1.00 20.72 C ATOM 1566 O LYS A 208 -6.195 -9.210 9.743 1.00 22.33 O ATOM 1567 CB LYS A 208 -6.741 -9.854 12.915 1.00 19.78 C ATOM 1568 CG LYS A 208 -6.443 -10.822 14.047 1.00 43.56 C ATOM 1569 CD LYS A 208 -5.556 -11.965 13.563 1.00 57.06 C ATOM 1570 CE LYS A 208 -5.763 -13.241 14.382 1.00 70.96 C ATOM 1571 NZ LYS A 208 -6.955 -14.029 13.938 1.00 77.10 N ATOM 1572 N LYS A 209 -6.233 -7.403 11.095 1.00 18.68 N ATOM 1573 CA LYS A 209 -6.755 -6.533 10.057 1.00 17.93 C ATOM 1574 C LYS A 209 -5.770 -6.209 8.935 1.00 22.24 C ATOM 1575 O LYS A 209 -6.125 -6.216 7.759 1.00 22.65 O ATOM 1576 CB LYS A 209 -7.324 -5.225 10.651 1.00 18.82 C ATOM 1577 CG LYS A 209 -8.033 -4.388 9.605 1.00 28.67 C ATOM 1578 CD LYS A 209 -8.077 -2.901 9.938 1.00 36.57 C ATOM 1579 CE LYS A 209 -9.103 -2.560 10.973 1.00 44.44 C ATOM 1580 NZ LYS A 209 -9.579 -1.141 10.776 1.00 37.71 N ATOM 1581 N HIS A 210 -4.530 -5.917 9.303 1.00 17.96 N ATOM 1582 CA HIS A 210 -3.566 -5.390 8.325 1.00 17.77 C ATOM 1583 C HIS A 210 -2.407 -6.277 7.937 1.00 21.70 C ATOM 1584 O HIS A 210 -1.726 -6.001 6.942 1.00 21.48 O ATOM 1585 CB HIS A 210 -3.006 -4.069 8.868 1.00 18.14 C ATOM 1586 CG HIS A 210 -4.006 -2.961 8.894 1.00 21.47 C ATOM 1587 ND1 HIS A 210 -4.593 -2.503 10.059 1.00 23.34 N ATOM 1588 CD2 HIS A 210 -4.549 -2.238 7.888 1.00 21.71 C ATOM 1589 CE1 HIS A 210 -5.449 -1.540 9.761 1.00 22.35 C ATOM 1590 NE2 HIS A 210 -5.422 -1.344 8.453 1.00 23.24 N ATOM 1591 N SER A 211 -2.098 -7.241 8.794 1.00 17.87 N ATOM 1592 CA SER A 211 -0.921 -8.067 8.587 1.00 19.27 C ATOM 1593 C SER A 211 -1.146 -9.592 8.616 1.00 26.64 C ATOM 1594 O SER A 211 -0.448 -10.332 9.309 1.00 26.39 O ATOM 1595 CB SER A 211 0.158 -7.629 9.576 1.00 22.90 C ATOM 1596 OG SER A 211 0.217 -8.511 10.671 1.00 44.82 O ATOM 1597 N GLN A 212 -2.108 -10.057 7.818 1.00 27.54 N ATOM 1598 CA GLN A 212 -2.413 -11.478 7.721 1.00 27.35 C ATOM 1599 C GLN A 212 -1.381 -12.225 6.894 1.00 30.21 C ATOM 1600 O GLN A 212 -0.643 -11.646 6.080 1.00 30.72 O ATOM 1601 CB GLN A 212 -3.808 -11.699 7.108 1.00 29.50 C ATOM 1602 CG GLN A 212 -4.905 -10.827 7.671 1.00 34.59 C ATOM 1603 CD GLN A 212 -6.242 -11.081 6.981 1.00 52.52 C ATOM 1604 OE1 GLN A 212 -6.342 -11.945 6.114 1.00 49.14 O ATOM 1605 NE2 GLN A 212 -7.262 -10.311 7.344 1.00 38.25 N ATOM 1606 N PHE A 213 -1.348 -13.535 7.078 1.00 27.06 N ATOM 1607 CA PHE A 213 -0.449 -14.404 6.329 1.00 26.81 C ATOM 1608 C PHE A 213 0.985 -13.884 6.173 1.00 30.62 C ATOM 1609 O PHE A 213 1.551 -13.897 5.072 1.00 28.56 O ATOM 1610 CB PHE A 213 -1.058 -14.796 4.993 1.00 28.26 C ATOM 1611 CG PHE A 213 -2.468 -15.307 5.112 1.00 30.29 C ATOM 1612 CD1 PHE A 213 -2.714 -16.614 5.520 1.00 33.98 C ATOM 1613 CD2 PHE A 213 -3.546 -14.459 4.909 1.00 31.99 C ATOM 1614 CE1 PHE A 213 -4.017 -17.066 5.705 1.00 35.59 C ATOM 1615 CE2 PHE A 213 -4.863 -14.906 5.077 1.00 35.48 C ATOM 1616 CZ PHE A 213 -5.092 -16.209 5.474 1.00 34.10 C ATOM 1617 N ILE A 214 1.570 -13.422 7.275 1.00 27.57 N ATOM 1618 CA ILE A 214 2.966 -12.995 7.235 1.00 27.29 C ATOM 1619 C ILE A 214 3.575 -14.376 7.230 1.00 32.88 C ATOM 1620 O ILE A 214 3.011 -15.308 7.819 1.00 35.68 O ATOM 1621 CB ILE A 214 3.321 -12.171 8.509 1.00 30.17 C ATOM 1622 CG1 ILE A 214 2.611 -10.837 8.458 1.00 31.74 C ATOM 1623 CG2 ILE A 214 4.804 -11.968 8.675 1.00 26.72 C ATOM 1624 CD1 ILE A 214 2.850 -10.105 7.187 1.00 39.88 C ATOM 1625 N GLY A 215 4.611 -14.579 6.441 1.00 27.39 N ATOM 1626 CA GLY A 215 5.151 -15.923 6.331 1.00 26.42 C ATOM 1627 C GLY A 215 6.084 -16.345 7.447 1.00 24.35 C ATOM 1628 O GLY A 215 6.949 -17.189 7.231 1.00 24.42 O ATOM 1629 N TYR A 216 5.939 -15.736 8.626 1.00 19.43 N ATOM 1630 CA TYR A 216 6.793 -16.055 9.768 1.00 17.53 C ATOM 1631 C TYR A 216 5.922 -15.997 11.021 1.00 18.43 C ATOM 1632 O TYR A 216 4.968 -15.226 11.077 1.00 16.62 O ATOM 1633 CB TYR A 216 7.934 -15.043 9.885 1.00 16.10 C ATOM 1634 CG TYR A 216 8.764 -15.022 8.637 1.00 14.00 C ATOM 1635 CD1 TYR A 216 9.731 -15.988 8.413 1.00 16.07 C ATOM 1636 CD2 TYR A 216 8.508 -14.084 7.635 1.00 13.07 C ATOM 1637 CE1 TYR A 216 10.430 -16.049 7.191 1.00 14.20 C ATOM 1638 CE2 TYR A 216 9.212 -14.113 6.421 1.00 13.10 C ATOM 1639 CZ TYR A 216 10.165 -15.087 6.210 1.00 16.19 C ATOM 1640 OH TYR A 216 10.841 -15.148 5.003 1.00 17.76 O ATOM 1641 N PRO A 217 6.235 -16.827 12.026 1.00 16.12 N ATOM 1642 CA PRO A 217 5.363 -16.742 13.218 1.00 15.39 C ATOM 1643 C PRO A 217 5.522 -15.415 13.945 1.00 17.55 C ATOM 1644 O PRO A 217 6.639 -14.929 14.115 1.00 17.42 O ATOM 1645 CB PRO A 217 5.913 -17.827 14.166 1.00 18.03 C ATOM 1646 CG PRO A 217 6.965 -18.615 13.382 1.00 22.19 C ATOM 1647 CD PRO A 217 7.347 -17.794 12.166 1.00 16.91 C ATOM 1648 N ILE A 218 4.406 -14.879 14.418 1.00 15.86 N ATOM 1649 CA ILE A 218 4.401 -13.639 15.203 1.00 16.22 C ATOM 1650 C ILE A 218 3.909 -14.038 16.593 1.00 20.34 C ATOM 1651 O ILE A 218 2.816 -14.617 16.727 1.00 21.02 O ATOM 1652 CB ILE A 218 3.449 -12.585 14.612 1.00 19.53 C ATOM 1653 CG1 ILE A 218 3.894 -12.162 13.197 1.00 20.65 C ATOM 1654 CG2 ILE A 218 3.436 -11.327 15.481 1.00 20.33 C ATOM 1655 CD1 ILE A 218 2.893 -11.200 12.572 1.00 28.86 C ATOM 1656 N THR A 219 4.696 -13.719 17.617 1.00 16.10 N ATOM 1657 CA THR A 219 4.299 -14.038 18.993 1.00 14.00 C ATOM 1658 C THR A 219 4.070 -12.733 19.722 1.00 17.88 C ATOM 1659 O THR A 219 4.949 -11.857 19.717 1.00 18.11 O ATOM 1660 CB THR A 219 5.414 -14.769 19.723 1.00 17.59 C ATOM 1661 OG1 THR A 219 5.750 -15.978 19.020 1.00 17.38 O ATOM 1662 CG2 THR A 219 4.951 -15.129 21.179 1.00 20.54 C ATOM 1663 N LEU A 220 2.971 -12.660 20.457 1.00 12.49 N ATOM 1664 CA LEU A 220 2.714 -11.485 21.287 1.00 13.10 C ATOM 1665 C LEU A 220 3.138 -11.786 22.739 1.00 15.55 C ATOM 1666 O LEU A 220 2.649 -12.759 23.348 1.00 15.35 O ATOM 1667 CB LEU A 220 1.212 -11.139 21.250 1.00 13.62 C ATOM 1668 CG LEU A 220 0.748 -9.938 22.092 1.00 17.93 C ATOM 1669 CD1 LEU A 220 1.467 -8.640 21.699 1.00 16.34 C ATOM 1670 CD2 LEU A 220 -0.758 -9.806 21.767 1.00 21.76 C ATOM 1671 N PHE A 221 4.024 -10.974 23.311 1.00 12.41 N ATOM 1672 CA PHE A 221 4.441 -11.208 24.687 1.00 12.58 C ATOM 1673 C PHE A 221 3.426 -10.488 25.559 1.00 14.97 C ATOM 1674 O PHE A 221 3.144 -9.312 25.357 1.00 16.99 O ATOM 1675 CB PHE A 221 5.806 -10.580 24.970 1.00 15.61 C ATOM 1676 CG PHE A 221 6.963 -11.287 24.354 1.00 15.89 C ATOM 1677 CD1 PHE A 221 6.809 -12.391 23.518 1.00 19.10 C ATOM 1678 CD2 PHE A 221 8.262 -10.881 24.706 1.00 19.66 C ATOM 1679 CE1 PHE A 221 7.934 -13.088 23.057 1.00 21.81 C ATOM 1680 CE2 PHE A 221 9.376 -11.559 24.234 1.00 20.14 C ATOM 1681 CZ PHE A 221 9.221 -12.668 23.426 1.00 19.25 C ATOM 1682 N VAL A 222 2.864 -11.195 26.527 1.00 12.96 N ATOM 1683 CA VAL A 222 1.849 -10.597 27.388 1.00 14.26 C ATOM 1684 C VAL A 222 2.220 -10.822 28.841 1.00 15.74 C ATOM 1685 O VAL A 222 3.015 -11.690 29.146 1.00 14.71 O ATOM 1686 CB VAL A 222 0.430 -11.191 27.095 1.00 20.94 C ATOM 1687 CG1 VAL A 222 0.150 -11.159 25.610 1.00 23.04 C ATOM 1688 CG2 VAL A 222 0.324 -12.630 27.616 1.00 20.87 C ATOM 1689 N GLU A 223 1.687 -9.993 29.733 1.00 16.58 N ATOM 1690 CA GLU A 223 1.995 -10.174 31.144 1.00 16.62 C ATOM 1691 C GLU A 223 0.668 -10.336 31.862 1.00 19.21 C ATOM 1692 O GLU A 223 0.053 -9.341 32.229 1.00 19.55 O ATOM 1693 CB GLU A 223 2.748 -8.982 31.730 1.00 18.30 C ATOM 1694 CG GLU A 223 3.136 -9.258 33.192 1.00 30.77 C ATOM 1695 CD GLU A 223 4.086 -8.227 33.776 1.00 54.48 C ATOM 1696 OE1 GLU A 223 5.307 -8.326 33.531 1.00 55.01 O ATOM 1697 OE2 GLU A 223 3.601 -7.346 34.511 1.00 46.61 O ATOM 1698 N LYS A 224 0.199 -11.570 31.991 1.00 16.00 N ATOM 1699 CA LYS A 224 -1.112 -11.816 32.573 1.00 15.19 C ATOM 1700 C LYS A 224 -1.093 -12.746 33.782 1.00 17.91 C ATOM 1701 O LYS A 224 -2.167 -13.054 34.336 1.00 15.33 O ATOM 1702 CB LYS A 224 -2.030 -12.426 31.513 1.00 17.90 C ATOM 1703 CG LYS A 224 -2.210 -11.548 30.313 1.00 26.12 C ATOM 1704 CD LYS A 224 -2.633 -12.392 29.101 1.00 28.22 C ATOM 1705 CE LYS A 224 -4.096 -12.292 28.840 1.00 32.91 C ATOM 1706 NZ LYS A 224 -4.401 -12.951 27.527 1.00 27.15 N ATOM 1707 N GLU A 225 0.106 -13.185 34.173 1.00 14.54 N ATOM 1708 CA GLU A 225 0.239 -14.179 35.258 1.00 14.71 C ATOM 1709 C GLU A 225 1.256 -13.746 36.295 1.00 18.34 C ATOM 1710 O GLU A 225 1.814 -14.589 37.010 1.00 18.36 O ATOM 1711 CB GLU A 225 0.679 -15.525 34.686 1.00 15.90 C ATOM 1712 CG GLU A 225 -0.350 -16.181 33.792 1.00 28.82 C ATOM 1713 CD GLU A 225 0.195 -17.376 33.039 1.00 42.95 C ATOM 1714 OE1 GLU A 225 1.117 -18.049 33.532 1.00 48.89 O ATOM 1715 OE2 GLU A 225 -0.335 -17.664 31.963 1.00 31.53 O ATOM 1716 N ARG A 226 1.462 -12.438 36.425 1.00 15.92 N ATOM 1717 CA ARG A 226 2.454 -11.981 37.369 1.00 14.23 C ATOM 1718 C ARG A 226 2.025 -12.353 38.791 1.00 21.19 C ATOM 1719 O ARG A 226 0.872 -12.126 39.169 1.00 19.58 O ATOM 1720 CB ARG A 226 2.664 -10.494 37.240 1.00 16.90 C ATOM 1721 CG ARG A 226 3.926 -10.030 37.939 1.00 23.68 C ATOM 1722 CD ARG A 226 4.186 -8.585 37.606 1.00 28.85 C ATOM 1723 NE ARG A 226 5.383 -8.057 38.262 1.00 29.08 N ATOM 1724 CZ ARG A 226 6.492 -7.726 37.616 1.00 32.45 C ATOM 1725 NH1 ARG A 226 6.574 -7.890 36.293 1.00 20.35 N ATOM 1726 NH2 ARG A 226 7.500 -7.205 38.291 1.00 22.05 N ATOM 1727 N ASP A 227 2.944 -12.948 39.563 1.00 15.80 N ATOM 1728 CA ASP A 227 2.613 -13.350 40.922 1.00 14.75 C ATOM 1729 C ASP A 227 2.375 -12.089 41.727 1.00 19.50 C ATOM 1730 O ASP A 227 3.143 -11.129 41.634 1.00 20.98 O ATOM 1731 CB ASP A 227 3.749 -14.154 41.556 1.00 16.28 C ATOM 1732 CG ASP A 227 4.094 -15.425 40.769 1.00 27.19 C ATOM 1733 OD1 ASP A 227 3.205 -15.963 40.065 1.00 27.83 O ATOM 1734 OD2 ASP A 227 5.243 -15.917 40.914 1.00 27.14 O ATOM 1735 N LYS A 228 1.383 -12.123 42.599 1.00 18.23 N ATOM 1736 CA LYS A 228 1.079 -10.950 43.412 1.00 19.84 C ATOM 1737 C LYS A 228 2.212 -10.487 44.308 1.00 23.17 C ATOM 1738 O LYS A 228 2.344 -9.280 44.594 1.00 21.25 O ATOM 1739 CB LYS A 228 -0.173 -11.187 44.258 1.00 23.29 C ATOM 1740 CG LYS A 228 -0.079 -12.302 45.274 1.00 32.07 C ATOM 1741 CD LYS A 228 -1.343 -12.264 46.170 1.00 37.01 C ATOM 1742 CE LYS A 228 -1.172 -13.091 47.428 1.00 36.98 C ATOM 1743 NZ LYS A 228 -1.288 -14.544 47.141 1.00 50.36 N ATOM 1744 N GLU A 229 3.037 -11.434 44.747 1.00 19.12 N ATOM 1745 CA GLU A 229 4.135 -11.120 45.669 1.00 19.04 C ATOM 1746 C GLU A 229 5.285 -10.337 45.055 1.00 22.40 C ATOM 1747 O GLU A 229 6.165 -9.840 45.770 1.00 23.54 O ATOM 1748 CB GLU A 229 4.619 -12.346 46.457 1.00 19.67 C ATOM 1749 CG GLU A 229 3.523 -13.115 47.217 1.00 22.45 C ATOM 1750 CD GLU A 229 2.718 -14.114 46.362 1.00 32.52 C ATOM 1751 OE1 GLU A 229 2.799 -14.094 45.111 1.00 20.09 O ATOM 1752 OE2 GLU A 229 2.019 -14.964 46.946 1.00 31.13 O ATOM 1753 N VAL A 230 5.215 -10.152 43.738 1.00 17.24 N ATOM 1754 CA VAL A 230 6.154 -9.329 42.999 1.00 17.82 C ATOM 1755 C VAL A 230 5.375 -8.449 42.009 1.00 25.39 C ATOM 1756 O VAL A 230 5.863 -8.163 40.904 1.00 26.75 O ATOM 1757 CB VAL A 230 7.229 -10.202 42.264 1.00 20.46 C ATOM 1758 CG1 VAL A 230 8.208 -10.775 43.289 1.00 21.19 C ATOM 1759 CG2 VAL A 230 6.575 -11.311 41.418 1.00 20.12 C ATOM 1760 N SER A 231 4.150 -8.056 42.366 1.00 19.74 N ATOM 1761 CA SER A 231 3.380 -7.199 41.450 1.00 39.21 C ATOM 1762 C SER A 231 4.153 -5.916 41.180 1.00 67.31 C ATOM 1763 O SER A 231 4.543 -5.222 42.114 1.00 37.55 O ATOM 1764 CB SER A 231 2.003 -6.852 42.009 1.00 42.91 C ATOM 1765 OG SER A 231 1.253 -8.024 42.234 1.00 54.84 O TER 1766 SER A 231 HETATM 1767 C1 XJX A1232 13.790 0.293 10.800 1.00 15.54 C HETATM 1768 C2 XJX A1232 13.097 -0.409 9.627 1.00 12.98 C HETATM 1769 C3 XJX A1232 13.565 0.183 8.302 1.00 14.93 C HETATM 1770 C4 XJX A1232 13.280 -1.925 9.716 1.00 9.53 C HETATM 1771 C5 XJX A1232 14.378 -2.556 9.133 1.00 15.89 C HETATM 1772 C6 XJX A1232 14.593 -3.928 9.284 1.00 12.21 C HETATM 1773 C7 XJX A1232 15.763 -4.569 8.623 1.00 9.97 C HETATM 1774 O8 XJX A1232 16.684 -4.985 9.297 1.00 12.42 O HETATM 1775 N9 XJX A1232 15.793 -4.597 7.283 1.00 13.46 N HETATM 1776 C10 XJX A1232 16.882 -5.218 6.515 1.00 13.49 C HETATM 1777 C11 XJX A1232 16.266 -5.375 5.153 1.00 13.44 C HETATM 1778 C12 XJX A1232 16.789 -5.984 4.019 1.00 17.34 C HETATM 1779 C13 XJX A1232 16.053 -6.015 2.848 1.00 16.78 C HETATM 1780 C14 XJX A1232 14.788 -5.437 2.793 1.00 25.83 C HETATM 1781 C15 XJX A1232 13.987 -5.448 1.514 1.00 39.58 C HETATM 1782 N16 XJX A1232 14.297 -4.266 0.628 1.00 54.90 N HETATM 1783 C18 XJX A1232 14.308 -2.986 1.412 1.00 62.09 C HETATM 1784 C19 XJX A1232 14.638 -1.795 0.524 1.00 64.75 C HETATM 1785 N20 XJX A1232 15.958 -2.012 -0.141 1.00 66.96 N HETATM 1786 C22 XJX A1232 16.369 -0.825 -0.948 1.00 67.04 C HETATM 1787 C23 XJX A1232 15.912 -3.253 -0.973 1.00 63.79 C HETATM 1788 C24 XJX A1232 15.599 -4.453 -0.093 1.00 59.84 C HETATM 1789 C25 XJX A1232 14.282 -4.834 3.941 1.00 22.06 C HETATM 1790 C26 XJX A1232 15.019 -4.810 5.112 1.00 12.57 C HETATM 1791 C27 XJX A1232 14.667 -4.183 6.433 1.00 12.00 C HETATM 1792 C28 XJX A1232 13.715 -4.685 10.039 1.00 11.17 C HETATM 1793 O29 XJX A1232 13.937 -6.030 10.185 1.00 12.20 O HETATM 1794 C30 XJX A1232 12.626 -4.073 10.659 1.00 12.43 C HETATM 1795 C31 XJX A1232 12.417 -2.711 10.512 1.00 10.77 C HETATM 1796 O32 XJX A1232 11.320 -2.163 11.117 1.00 13.22 O HETATM 1797 O HOH A2001 37.735 7.874 34.248 1.00 50.95 O HETATM 1798 O HOH A2002 23.812 11.740 21.660 1.00 31.84 O HETATM 1799 O HOH A2003 24.908 16.034 9.888 1.00 44.12 O HETATM 1800 O HOH A2004 21.616 14.288 5.980 1.00 26.25 O HETATM 1801 O HOH A2005 24.044 14.576 8.478 1.00 31.18 O HETATM 1802 O HOH A2006 17.053 17.570 9.466 1.00 18.04 O HETATM 1803 O HOH A2007 13.498 13.761 -1.524 1.00 34.36 O HETATM 1804 O HOH A2008 -6.014 2.712 7.110 1.00 32.25 O HETATM 1805 O HOH A2009 11.676 17.084 11.496 1.00 22.55 O HETATM 1806 O HOH A2010 5.436 20.924 5.062 1.00 31.93 O HETATM 1807 O HOH A2011 6.691 20.068 7.516 1.00 21.79 O HETATM 1808 O HOH A2012 4.066 -11.006 3.353 1.00 36.45 O HETATM 1809 O HOH A2013 5.619 -10.325 1.562 1.00 46.07 O HETATM 1810 O HOH A2014 5.237 20.630 9.861 1.00 27.64 O HETATM 1811 O HOH A2015 0.087 12.710 13.696 1.00 37.25 O HETATM 1812 O HOH A2016 25.852 -26.098 -0.884 1.00 37.40 O HETATM 1813 O HOH A2017 -3.985 18.966 12.399 1.00 34.12 O HETATM 1814 O HOH A2018 -5.487 9.700 15.009 1.00 27.37 O HETATM 1815 O HOH A2019 -1.124 17.085 5.922 1.00 39.74 O HETATM 1816 O HOH A2020 -4.840 9.388 7.664 1.00 29.09 O HETATM 1817 O HOH A2021 -6.208 12.004 8.164 1.00 27.42 O HETATM 1818 O HOH A2022 -10.162 10.618 13.075 1.00 24.86 O HETATM 1819 O HOH A2023 12.754 -13.574 23.230 1.00 44.36 O HETATM 1820 O HOH A2024 13.713 -17.354 20.891 1.00 47.12 O HETATM 1821 O HOH A2025 8.604 -18.484 17.286 1.00 35.37 O HETATM 1822 O HOH A2026 -7.912 3.001 11.650 1.00 34.98 O HETATM 1823 O HOH A2027 -1.409 -3.592 34.078 1.00 48.33 O HETATM 1824 O HOH A2028 1.572 -6.152 28.943 1.00 35.16 O HETATM 1825 O HOH A2029 -1.226 -2.106 11.181 1.00 21.22 O HETATM 1826 O HOH A2030 -7.022 1.523 9.287 1.00 37.88 O HETATM 1827 O HOH A2031 -6.046 3.779 13.641 1.00 22.17 O HETATM 1828 O HOH A2032 2.328 -6.100 7.697 1.00 16.38 O HETATM 1829 O HOH A2033 28.514 -1.842 4.416 1.00 28.85 O HETATM 1830 O HOH A2034 26.628 -4.753 2.782 1.00 32.07 O HETATM 1831 O HOH A2035 20.294 -6.745 3.194 1.00 28.25 O HETATM 1832 O HOH A2036 7.487 -0.204 5.715 1.00 34.25 O HETATM 1833 O HOH A2037 3.060 -2.242 4.758 1.00 36.50 O HETATM 1834 O HOH A2038 5.397 -0.629 3.352 1.00 31.83 O HETATM 1835 O HOH A2039 9.365 -0.109 10.022 1.00 27.24 O HETATM 1836 O HOH A2040 10.553 1.573 5.900 1.00 42.04 O HETATM 1837 O HOH A2041 5.851 -12.798 4.559 1.00 29.34 O HETATM 1838 O HOH A2042 13.422 -9.342 1.040 1.00 21.09 O HETATM 1839 O HOH A2043 10.919 -3.265 3.425 1.00 33.94 O HETATM 1840 O HOH A2044 6.392 -7.102 2.941 1.00 39.38 O HETATM 1841 O HOH A2045 7.347 -14.043 3.070 1.00 31.14 O HETATM 1842 O HOH A2046 11.094 -10.186 0.140 1.00 27.77 O HETATM 1843 O HOH A2047 8.114 -9.969 2.988 1.00 23.19 O HETATM 1844 O HOH A2048 19.145 -10.306 -2.270 1.00 43.97 O HETATM 1845 O HOH A2049 11.707 -20.560 8.428 1.00 24.70 O HETATM 1846 O HOH A2050 13.589 -20.618 6.356 1.00 17.76 O HETATM 1847 O HOH A2051 8.570 -19.247 8.074 1.00 29.58 O HETATM 1848 O HOH A2052 8.719 -17.951 0.513 1.00 43.19 O HETATM 1849 O HOH A2053 16.223 -20.080 6.760 1.00 16.80 O HETATM 1850 O HOH A2054 19.466 -23.713 3.247 1.00 17.66 O HETATM 1851 O HOH A2055 19.111 -24.918 -0.326 1.00 20.03 O HETATM 1852 O HOH A2056 22.626 -24.817 -1.328 1.00 28.14 O HETATM 1853 O HOH A2057 25.498 -23.679 -1.501 1.00 37.13 O HETATM 1854 O HOH A2058 24.100 -22.475 10.409 1.00 31.25 O HETATM 1855 O HOH A2059 24.173 -16.616 0.534 1.00 19.80 O HETATM 1856 O HOH A2060 23.307 -20.861 16.028 1.00 31.37 O HETATM 1857 O HOH A2061 24.201 -23.185 16.484 1.00 34.65 O HETATM 1858 O HOH A2062 15.957 -20.982 9.459 1.00 16.70 O HETATM 1859 O HOH A2063 19.659 -20.191 16.900 1.00 33.42 O HETATM 1860 O HOH A2064 12.127 -21.833 12.507 1.00 47.00 O HETATM 1861 O HOH A2065 10.264 -20.045 12.623 1.00 31.35 O HETATM 1862 O HOH A2066 17.251 -16.462 15.352 1.00 26.30 O HETATM 1863 O HOH A2067 9.739 -19.420 10.515 1.00 26.63 O HETATM 1864 O HOH A2068 13.147 -20.753 10.864 1.00 15.73 O HETATM 1865 O HOH A2069 11.733 -15.545 21.311 1.00 34.92 O HETATM 1866 O HOH A2070 9.230 -16.339 20.119 1.00 36.73 O HETATM 1867 O HOH A2071 12.756 -11.023 21.842 1.00 21.99 O HETATM 1868 O HOH A2072 -10.162 -8.422 11.036 1.00 38.91 O HETATM 1869 O HOH A2073 7.202 -6.012 28.250 1.00 39.87 O HETATM 1870 O HOH A2074 9.964 -4.284 27.032 1.00 34.32 O HETATM 1871 O HOH A2075 3.395 -4.650 30.475 1.00 28.46 O HETATM 1872 O HOH A2076 -1.803 -4.627 31.542 1.00 51.12 O HETATM 1873 O HOH A2077 4.425 -4.331 37.578 1.00 41.76 O HETATM 1874 O HOH A2078 12.815 0.644 30.575 1.00 41.70 O HETATM 1875 O HOH A2079 10.331 5.303 29.743 1.00 39.78 O HETATM 1876 O HOH A2080 2.957 -20.106 38.895 1.00 37.91 O HETATM 1877 O HOH A2081 8.557 -2.852 24.732 1.00 15.15 O HETATM 1878 O HOH A2082 12.423 -3.106 24.400 1.00 25.23 O HETATM 1879 O HOH A2083 11.906 -5.126 14.114 1.00 12.22 O HETATM 1880 O HOH A2084 16.414 -7.767 10.341 1.00 11.71 O HETATM 1881 O HOH A2085 23.009 -10.723 8.317 1.00 18.39 O HETATM 1882 O HOH A2086 28.657 -0.253 6.729 1.00 17.99 O HETATM 1883 O HOH A2087 25.601 -2.362 3.293 1.00 27.34 O HETATM 1884 O HOH A2088 23.459 -5.026 3.566 1.00 27.19 O HETATM 1885 O HOH A2089 20.253 -4.833 5.312 1.00 17.38 O HETATM 1886 O HOH A2090 24.491 8.259 2.795 1.00 23.04 O HETATM 1887 O HOH A2091 18.727 -2.628 4.381 1.00 20.30 O HETATM 1888 O HOH A2092 13.388 3.578 5.331 1.00 38.63 O HETATM 1889 O HOH A2093 18.545 2.888 0.595 1.00 32.64 O HETATM 1890 O HOH A2094 16.623 -1.377 5.749 1.00 29.06 O HETATM 1891 O HOH A2095 21.005 15.046 2.753 1.00 36.54 O HETATM 1892 O HOH A2096 25.065 12.957 5.737 1.00 37.28 O HETATM 1893 O HOH A2097 17.468 8.102 4.065 1.00 16.45 O HETATM 1894 O HOH A2098 17.333 6.524 -1.078 1.00 23.68 O HETATM 1895 O HOH A2099 20.758 13.218 -0.258 1.00 26.60 O HETATM 1896 O HOH A2100 18.803 9.256 -2.627 1.00 36.45 O HETATM 1897 O HOH A2101 15.115 6.001 -2.491 1.00 29.85 O HETATM 1898 O HOH A2102 8.851 12.416 -4.592 1.00 32.13 O HETATM 1899 O HOH A2103 10.961 6.990 -1.525 1.00 34.96 O HETATM 1900 O HOH A2104 13.633 12.514 0.743 1.00 20.75 O HETATM 1901 O HOH A2105 11.386 13.154 -2.863 1.00 28.31 O HETATM 1902 O HOH A2106 1.392 20.520 -1.592 1.00 39.29 O HETATM 1903 O HOH A2107 -3.759 13.723 4.853 1.00 32.23 O HETATM 1904 O HOH A2108 -5.448 8.008 0.146 1.00 42.59 O HETATM 1905 O HOH A2109 -8.158 10.852 6.557 1.00 29.81 O HETATM 1906 O HOH A2110 -4.353 4.687 7.494 1.00 29.01 O HETATM 1907 O HOH A2111 -5.553 0.759 5.650 1.00 43.52 O HETATM 1908 O HOH A2112 9.250 1.393 -1.790 1.00 47.01 O HETATM 1909 O HOH A2113 7.920 2.171 2.829 1.00 22.76 O HETATM 1910 O HOH A2114 8.429 1.972 11.486 1.00 28.06 O HETATM 1911 O HOH A2115 10.924 3.677 5.131 1.00 24.07 O HETATM 1912 O HOH A2116 14.959 7.499 5.292 1.00 19.82 O HETATM 1913 O HOH A2117 5.916 2.249 11.813 1.00 24.91 O HETATM 1914 O HOH A2118 6.343 11.716 17.459 1.00 33.40 O HETATM 1915 O HOH A2119 9.386 13.610 19.841 1.00 34.27 O HETATM 1916 O HOH A2120 15.034 3.011 23.798 1.00 33.84 O HETATM 1917 O HOH A2121 28.372 -11.813 14.696 1.00 34.05 O HETATM 1918 O HOH A2122 22.349 -7.726 3.538 1.00 33.46 O HETATM 1919 O HOH A2123 24.393 -12.121 5.949 1.00 11.36 O HETATM 1920 O HOH A2124 28.163 -9.723 4.951 1.00 46.22 O HETATM 1921 O HOH A2125 28.674 -12.413 11.836 1.00 44.92 O HETATM 1922 O HOH A2126 33.280 -1.643 17.101 1.00 29.13 O HETATM 1923 O HOH A2127 25.184 -4.699 11.860 1.00 14.81 O HETATM 1924 O HOH A2128 32.345 -3.800 11.145 1.00 30.10 O HETATM 1925 O HOH A2129 33.605 -2.066 12.742 1.00 34.30 O HETATM 1926 O HOH A2130 28.295 -6.468 18.038 1.00 24.54 O HETATM 1927 O HOH A2131 26.402 -7.294 19.793 1.00 38.54 O HETATM 1928 O HOH A2132 28.505 -3.052 18.531 1.00 24.31 O HETATM 1929 O HOH A2133 31.586 -0.037 12.945 1.00 26.04 O HETATM 1930 O HOH A2134 18.806 11.006 18.980 1.00 36.56 O HETATM 1931 O HOH A2135 20.767 5.395 21.296 1.00 30.17 O HETATM 1932 O HOH A2136 16.072 13.492 17.906 1.00 16.29 O HETATM 1933 O HOH A2137 16.551 10.817 20.734 1.00 22.84 O HETATM 1934 O HOH A2138 16.831 18.527 17.046 1.00 31.48 O HETATM 1935 O HOH A2139 9.992 17.196 13.813 1.00 22.02 O HETATM 1936 O HOH A2140 12.958 14.943 12.305 1.00 16.01 O HETATM 1937 O HOH A2141 21.630 17.364 17.399 1.00 44.61 O HETATM 1938 O HOH A2142 19.215 13.203 17.972 1.00 19.23 O HETATM 1939 O HOH A2143 21.859 6.060 18.978 1.00 18.84 O HETATM 1940 O HOH A2144 28.283 4.897 15.119 1.00 28.93 O HETATM 1941 O HOH A2145 18.663 0.764 23.806 1.00 52.66 O HETATM 1942 O HOH A2146 32.102 2.045 20.186 1.00 24.01 O HETATM 1943 O HOH A2147 20.840 -2.709 22.959 1.00 44.49 O HETATM 1944 O HOH A2148 18.490 -5.429 28.354 1.00 43.28 O HETATM 1945 O HOH A2149 13.935 -8.932 22.888 1.00 42.38 O HETATM 1946 O HOH A2150 18.721 -14.696 17.680 1.00 40.92 O HETATM 1947 O HOH A2151 16.587 -11.546 18.655 1.00 30.30 O HETATM 1948 O HOH A2152 24.868 -11.292 13.066 1.00 18.20 O HETATM 1949 O HOH A2153 26.073 -12.298 16.135 1.00 31.69 O HETATM 1950 O HOH A2154 19.082 -13.985 15.367 1.00 20.43 O HETATM 1951 O HOH A2155 17.109 -10.336 16.732 1.00 19.62 O HETATM 1952 O HOH A2156 -3.879 14.354 22.127 1.00 18.59 O HETATM 1953 O HOH A2157 0.452 12.485 22.968 1.00 41.59 O HETATM 1954 O HOH A2158 -0.788 12.008 18.531 1.00 41.58 O HETATM 1955 O HOH A2159 -3.898 10.601 16.992 1.00 27.35 O HETATM 1956 O HOH A2160 -2.724 1.085 27.375 1.00 33.91 O HETATM 1957 O HOH A2161 -4.377 5.486 23.008 1.00 28.38 O HETATM 1958 O HOH A2162 -4.223 5.965 17.035 1.00 22.73 O HETATM 1959 O HOH A2163 0.012 -5.396 27.170 1.00 34.37 O HETATM 1960 O HOH A2164 -5.627 -4.597 29.913 1.00 51.84 O HETATM 1961 O HOH A2165 -3.235 -8.744 28.028 1.00 31.92 O HETATM 1962 O HOH A2166 -3.035 -5.962 27.465 1.00 27.71 O HETATM 1963 O HOH A2167 -13.200 -8.363 23.231 1.00 29.00 O HETATM 1964 O HOH A2168 -9.074 -7.634 13.514 1.00 30.26 O HETATM 1965 O HOH A2169 -13.473 -3.145 18.678 1.00 29.61 O HETATM 1966 O HOH A2170 -0.728 -4.748 11.583 1.00 20.19 O HETATM 1967 O HOH A2171 -1.705 -7.832 4.907 1.00 30.04 O HETATM 1968 O HOH A2172 -0.438 -12.799 10.893 1.00 38.53 O HETATM 1969 O HOH A2173 -9.611 -9.157 8.638 1.00 34.56 O HETATM 1970 O HOH A2174 0.087 -9.210 5.119 1.00 28.49 O HETATM 1971 O HOH A2175 1.307 -11.215 3.680 1.00 35.43 O HETATM 1972 O HOH A2176 7.474 -17.921 5.131 1.00 29.21 O HETATM 1973 O HOH A2177 2.413 -15.356 11.202 1.00 31.35 O HETATM 1974 O HOH A2178 7.494 -15.568 17.031 1.00 18.18 O HETATM 1975 O HOH A2179 3.853 -7.749 27.367 1.00 29.30 O HETATM 1976 O HOH A2180 3.166 -4.031 33.356 1.00 36.32 O HETATM 1977 O HOH A2181 -0.427 -6.733 31.126 1.00 35.25 O HETATM 1978 O HOH A2182 1.441 -7.363 35.713 1.00 33.57 O HETATM 1979 O HOH A2183 0.548 -5.685 33.697 1.00 41.41 O HETATM 1980 O HOH A2184 4.692 -5.044 35.113 1.00 36.72 O HETATM 1981 O HOH A2185 -0.662 -8.219 28.515 1.00 35.58 O HETATM 1982 O HOH A2186 -4.768 -13.561 33.488 1.00 15.98 O HETATM 1983 O HOH A2187 3.464 -17.830 34.658 1.00 31.97 O HETATM 1984 O HOH A2188 -0.040 -9.582 40.091 1.00 31.24 O HETATM 1985 O HOH A2189 5.459 -13.570 38.653 1.00 22.54 O HETATM 1986 O HOH A2190 4.565 -18.562 41.315 1.00 27.94 O HETATM 1987 O HOH A2191 0.644 -16.071 39.435 1.00 29.11 O HETATM 1988 O HOH A2192 -0.414 -14.253 42.619 1.00 32.86 O HETATM 1989 O HOH A2193 2.664 -7.187 46.472 1.00 39.29 O HETATM 1990 O HOH A2194 1.746 -16.471 43.648 1.00 28.26 O HETATM 1991 O HOH A2195 2.387 -15.739 49.334 1.00 27.40 O HETATM 1992 O HOH A2196 2.092 -17.762 45.874 1.00 38.94 O HETATM 1993 O HOH A2197 5.310 -8.023 47.649 1.00 33.44 O HETATM 1994 O HOH A2198 9.955 -3.764 12.525 1.00 12.92 O CONECT 1767 1768 CONECT 1768 1767 1769 1770 CONECT 1769 1768 CONECT 1770 1768 1771 1795 CONECT 1771 1770 1772 CONECT 1772 1771 1773 1792 CONECT 1773 1772 1774 1775 CONECT 1774 1773 CONECT 1775 1773 1776 1791 CONECT 1776 1775 1777 CONECT 1777 1776 1778 1790 CONECT 1778 1777 1779 CONECT 1779 1778 1780 CONECT 1780 1779 1781 1789 CONECT 1781 1780 1782 CONECT 1782 1781 1783 1788 CONECT 1783 1782 1784 CONECT 1784 1783 1785 CONECT 1785 1784 1786 1787 CONECT 1786 1785 CONECT 1787 1785 1788 CONECT 1788 1782 1787 CONECT 1789 1780 1790 CONECT 1790 1777 1789 1791 CONECT 1791 1775 1790 CONECT 1792 1772 1793 1794 CONECT 1793 1792 CONECT 1794 1792 1795 CONECT 1795 1770 1794 1796 CONECT 1796 1795 MASTER 451 0 1 11 8 0 4 6 1993 1 30 20 END