09 COX2COX2 library(COX2 scoring profileDCOX2 scoring profile with toxicityCount vs pKiCOX2 SpaceCount vs pKiCOX2 SpaceCOX2 libraryScoringCOX2 library-COX2 libraryIDbwJ@F8h SMILESA<Rule> <Rule> <Column></Column> <UserCreated>0</UserCreated> <RemoveSalts>1</RemoveSalts> <UseFileDiagramCoords>True</UseFileDiagramCoords> <CombineConformers>False</CombineConformers> </Rule> </Rule> :gJl|NameQ <Rule> <Rule> <Column></Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> </Rule> </Rule> WZC OSjc8pKi._<RulesList> <Rule> <Column>pKi</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>0.3</SD> <SDColumn></SDColumn> <RemoveColumn>0</RemoveColumn> <KeepOriginals>0</KeepOriginals> <UseValue>1</UseValue> <Precision>-1</Precision> <FloatingPointDisplay>Default</FloatingPointDisplay> </Rule> </RulesList> фش[Gz$ gWZC OSjc8@-`?33@:gJl| XXX100099bwJ@F8hhCc1cccc(c1)c2cc(nn2c3ccc(c(CO)c3)S(=O)(=O)N)C(F)(F)FIUkij 4@ux/&Л}n[7z67 F7@3kw> XnMuk8;{8~RY"=2eRj0N+j,} OSA$13a01572-faff-4cef-acb2-4086f6e656be44C1 2.53523302 0.9099817870C2 2.74314475 -0.06816578660C32 -0.7372964020C4 2.20791173 -1.715443970C5 3.15896821 -2.024461030C6 3.90211296 -1.355330350C7 3.69420123 -0.3771827820C8 4.85316944 -1.664347410C9 5.16218662 -2.615403890 C10 6.16218662 -2.615403890 N11 6.47120333 -1.664347410 N12 5.66218662 -1.076562170 C13 5.66218662 -0.07656212150 C14 6.52821207 0.4234378930C15 6.52821207 1.423437830C16 5.66218662 1.923437830C17 4.79616117 1.423437830C18 3.93013573 1.923437830O19 3.06411028 1.423437830C20 4.79616117 0.4234378930S21 5.66218662 2.923437830O22 4.66218662 2.923437830O23 6.66218662 2.923437830N24 5.66218662 3.923437830C25 6.74997187 -3.424420830 F26 7.55898857 -2.836635590 F27 7.33775711 -4.233438010 F28 5.94095469 -4.012206080H29 3.14168453 1.038887020H30 2.40632772 1.516433240H31 1.92878151 0.7810764910H32 1.41034496 -0.5457059140 H33 1.74716198 -2.130305050!H34 3.28787351 -2.630912540"H35 4.1549511 0.03767820080#H36 4.79776001 -3.116994380$H37 7.06514788 0.1134378910%H38 7.06514788 1.73343790&H39 4.32866383 2.398385290'H40 3.53160739 2.398385290(H41 2.52717447 1.73343790)H42 4.25922537 0.1134378910*H43 5.12525082 4.233438010+H44 6.19912243 4.23343801046              ! "!#"$#% $&%'&(')(*)+*,+-0H00000000-0000-0000-0000-0000000000004K>#N{WZC OSjc8@?33@:gJl| XXX100098bwJ@F8hdCSc1ccc(cc1)c2cc(nn2c3ccc(cc3F)S(=O)(=O)N)C(F)(F)F߭jUޔkMM>PtoźƘu~[+kDz 6s+W{NXjMm=Z 9شD}T:鸳J8N$/*<} (OSA$f44a3666-45d5-4c5d-b4d8-f70760388b5441C1 9.25319004 1.097409960S2 8.51004505 0.42827940C3 7.55898857 0.7372964020C4 7.35107708 1.715443970C5 6.4000206 2.024461030C6 5.65687561 1.355330350C7 5.86478758 0.3771827820C8 6.81584406 0.06816578660C9 4.70581913 1.664347410 C10 4.39680243 2.615403890 C11 3.39680219 2.615403890 N12 3.08778524 1.664347410 N13 3.89680219 1.076562170 C14 3.89680219 0.07656212150C15 4.76282787 -0.4234378930C16 4.76282787 -1.423437830C17 3.89680219 -1.923437830C18 3.03077674 -1.423437830C19 3.03077674 -0.4234378930 F20 2.16475153 0.07656212150S21 3.89680219 -2.923437830O22 4.89680243 -2.923437830O23 2.89680219 -2.923437830N24 3.89680219 -3.923437830C25 2.80901694 3.424420830 F262 2.836635590 F27 2.2212317 4.233438010 F28 3.61803389 4.012206080H29 9.66805077 0.6366600990H30 9.71393967 1.512270930H31 8.83832932 1.558159830H32 7.81182671 2.130304810 H33 6.2711153 2.630912540!H34 5.40403795 -0.03767825290"H35 6.94474936 -0.5382857320#H36 4.76122952 3.116994380$H37 5.29976368 -0.1134378540%H38 5.29976368 -1.73343790&H39 2.49384093 -1.73343790'H40 4.43373823 -4.233438010(H41 3.35986638 -4.23343801043               ! "!#"$ #%$&%'&(')(*0H00000000-0000-0000-0000-000000000000+DHԙA]WZC OSjc8@ ?33@:gJl| XXX100097bwJ@F8hTCS(=O)(=O)c1ccc(cc1)c2csc(Br)c2c3ccc(F)cc3WQJ]fiNA% (BDp A0poؾr޺] 'g_3ћ5}>/;6[r~֝9mb?|%׻I OSA$fb2c255f-c10f-4891-bc6e-dc8c914e8d9043C1 2.36327124 0.9811797140C2 2.95105648 1.790196660C32 2.09921360O4 3.26007342 2.741253140C5 4.26007366 2.741253140O6 4.84785891 3.550270320C7 4.56909037 1.790196660C8 3.76007342 1.202411410C9 3.76007342 0.2024114580 C10 2.89404821 -0.2975885270 C11 2.89404821 -1.297588590 C12 3.76007342 -1.797588590 C13 4.62609911 -1.297588590 C14 4.62609911 -0.2975885270S15 3.76007342 -2.797588590O16 2.76007342 -2.797588590O17 4.76007366 -2.797588590C18 3.76007342 -3.797588590O19 5.52014685 1.481179710C20 6.26329184 2.150310280C21 6.05538034 3.128458020C22 6.79852486 3.797588590C23 7.74958134 3.488571640C24 7.95749331 2.51042390 F25 8.90854931 2.201406960C26 7.21434832 1.841293330H27 1.86168075 1.345606570H28 1.99884439 0.4795891940H29 2.86486173 0.6167528630H30 2.19159055 2.688868760H31 1.41034496 2.290804150H32 1.80840945 1.509558560 H33 2.35711241 0.01241144630!H34 2.35711241 -1.607588530"H35 5.16303492 -1.607588650#H36 5.16303492 0.01241151060$H37 3.14007354 -3.797588590%H38 3.76007342 -4.417588710&H39 4.38007355 -3.797588590'H40 5.46572542 3.320048570(H41 6.66961956 4.404039860)H42 8.21033096 3.903432610*H43 7.34325361 1.23484182045             ! " !# "$ #%$&%'&(')(*)+*,0H00000000-0000-0000-0000-000000000000bE~Dq-WZC OSjc8@u?33@:gJl| XXX100092bwJ@F8hbCC1(C)OC(=O)C(=C1c2ccc(cc2)S(=O)(=O)C)c3cccc(F)c3{uWTTz AD6<<]_CZv_ J+ʺu #m_ћ35%>|/4S3^n8 봥[C_x#^&tջM _OSA$b8904c55-c83d-4530-adb8-f79e3b97bf2742C1 2.36327124 1.104838850C2 2.95105648 1.913855910C32 2.222872970O4 3.26007342 2.864912270C5 4.26007366 2.864912270O6 4.84785891 3.673929450C7 4.56909037 1.913855910C8 3.76007342 1.326070670C9 3.76007342 0.3260706070 C10 2.89404821 -0.1739293780 C11 2.89404821 -1.173929330 C12 3.76007342 -1.673929330 C13 4.62609911 -1.173929330 C14 4.62609911 -0.1739293780S15 3.76007342 -2.673929450O16 4.76007366 -2.673929450O17 2.76007342 -2.673929450C18 3.76007342 -3.673929450C19 5.52014685 1.604838850C20 6.26329184 2.273969410C21 7.21434832 1.964952470C22 7.42226028 0.9868049030C23 6.6791153 0.3176742790 F24 6.88702679 -0.6604733470C25 5.72805882 0.6266912820H26 1.86168063 1.46926570H27 1.99884439 0.6032482980H28 2.86486173 0.7404119970H29 2.19159055 2.812527890H30 1.41034496 2.414463520H31 1.80840945 1.633217930H32 2.35711241 0.1360705940 H33 2.35711241 -1.483929280!H34 5.16303492 -1.48392940"H35 5.16303492 0.1360706540#H36 3.14007354 -3.673929450$H37 3.76007342 -4.293929580%H38 4.38007355 -3.673929450&H39 6.13438654 2.880420920'H40 7.67509794 2.379813430(H41 8.01191521 0.7952144150)H42 5.26730919 0.211830243044             ! " !# "$#%$&%'&(')(*)+0H00000000-0000-0000-0000-000000000000DqvN,c0-PWZC OSjc8@c<`?33@:gJl| XXX100091bwJ@F8h`CC(OC1=C(c2ccc(cc2)S(=O)(=O)C)C(C)(C)OC1=O)C3CC3S[EvtDrgZ0N$/Ψ jOSA$80bff86e-1802-4d8b-b222-67aff2f77e2142C1 8.89107513 -3.828437810N2 8.02504921 -3.328437810C3 8.02504921 -2.328437810C4 8.89107513 -1.828437920C5 8.89107513 -0.8284378650C6 8.02504921 -0.3284378650C7 7.15902376 -0.8284378650C8 7.15902376 -1.828437920Cl9 6.29299879 -2.328437810 C10 8.02504921 0.6715621350 C11 8.83406639 1.259347320 C12 8.52504921 2.210403920 N13 7.52504921 2.210403920 N14 7.21603251 1.259347320C15 6.26497602 0.9503303770C16 5.52183104 1.619460940C17 4.570774561.3104440C18 4.36286259 0.3322964010C19 5.10600758 -0.3368342220C20 6.05706406 -0.02781722140S21 3.41180634 0.02327939680O22 3.72082329 -0.9277771120O23 3.1027894 0.9743359090N24 2.46074986 -0.2857376040C25 9.11283493 3.019420860 F26 9.92185116 2.431635620 F27 9.7006197 3.828437810 F28 8.30381775 3.607206110H29 8.58107567 -4.365373610H30 9.42801094 -4.138437750H31 9.2010746 -3.2915020H32 7.4881134 -3.638437990 H33 9.42801094 -2.138437990!H34 9.42801094 -0.5184378030"H35 6.62208796 -0.5184378620#H36 9.42372131 1.067756770$H37 5.65073633 2.225912570%H38 4.11002493 1.725305080&H39 4.97710228 -0.9432857630'H40 6.51781368 -0.4426782430(H41 2.33184457 -0.8921890850)H422 0.129123375044             ! "!#"$ #%$&%'&(')(*)+0H00000000-0000-0000-0000-000000000000^ J^WZC OSjc8@ M?33@:gJl| XXX100087bwJ@F8h^NS(=O)(=O)c1ccc(cc1)c2cc(F)c(F)cc2c3ccc4OCOc4c3YXM"(dBB8Z@+.QDB[(4,;3Iu& SHp&B"E!AXp.8Id$$ GaBoIRDIN,4$IOSA$5e75e06e-d67d-4284-940d-bb6a9b884cd440N1 8.92820358 2.440000060S2 8.06217766 1.940000060O3 8.56217766 1.073974610O4 7.56217766 2.806025510C5 7.19615221 1.440000060C6 6.33012724 1.940000060C7 5.46410179 1.440000060C8 5.46410179 0.4399999980C9 6.33012724 -0.05999999870 C10 7.19615221 0.4399999980 C11 4.59807634 -0.05999999870 C12 3.7320509 0.4399999980 C13 2.86602545 -0.05999999870 F142 0.4399999980C15 2.86602545 -1.059999940 F162 -1.559999940C17 3.7320509 -1.559999940C18 4.59807634 -1.059999940C19 5.46410179 -1.559999940C20 5.46410179 -2.559999940C21 6.33012724 -3.059999940C22 7.19615221 -2.559999940O23 8.14237213 -2.864732270C24 8.72598171 -2.059999940O25 8.14237213 -1.255267740C26 7.19615221 -1.559999940C27 6.33012724 -1.059999940H28 9.46513939 2.130000110H29 8.92820358 3.059999940H30 6.33012724 2.559999940H31 4.92716599 1.750000120H32 6.33012724 -0.6800000070 H33 7.73308802 0.1300000550!H34 3.7320509 1.059999940"H35 3.7320509 -2.179999830#H36 4.92716599 -2.869999890$H37 6.33012724 -3.679999830%H38 9.1868515 -2.474728110&H39 9.1868515 -1.645271780'H40 6.33012724 -0.439999938043            !" # !$"%#&$'%(&)'*0H00000000-0000-0000-0000-000000000000Y*Vr>J1ׇWZC OSjc8@ 2t?33@:gJl| XXX100086bwJ@F8hfCN(C)c1ccc(cc1Cl)c2cc(F)c(F)cc2c3ccc(cc3)S(=O)(=O)Cqsb2L8D0Z:AK,0nAԈ!Cp" (: EP( .4 A(U& C D( *B  aI OSA$861f2339-8995-4626-ac4a-3af3ab7ca9c146C1 8.062177663.750N2 7.196152213.250C3 6.330127243.750C4 7.196152212.250C5 6.330127241.750C6 6.330127240.750C7 7.196152210.250C8 8.062177660.750C9 8.062177661.750 Cl10 8.928203582.250 C11 7.19615221-0.750 C12 8.06217766-1.250 C13 8.06217766-2.250 F14 8.92820358-2.750C15 7.19615221-2.750 F16 7.19615221-3.750C17 6.33012724-2.250C18 6.33012724-1.250C19 5.46410179-0.750C20 5.464101790.250C21 4.598076340.750C22 3.73205090.250C23 3.7320509-0.750C24 4.59807634-1.250S25 2.866025450.750O26 3.36602545 1.616025450O27 2.36602545 -0.1160254030C2821.250H29 8.37217808 3.213064190H30 8.59911346 4.059999940H31 7.75217772 4.286935810H32 6.64012718 4.286935810 H33 5.79319143 4.059999940!H34 6.0201273 3.213064430"H35 5.79319143 2.059999940#H36 5.79319143 0.4400000570$H37 8.59911346 0.4399999980%H38 8.59911346 -0.9399999980&H39 5.79319143 -2.559999940'H40 6.0010376 0.5600000020(H41 4.598076341.370)H42 3.19511509 -1.060000060*H43 4.59807634-1.870+H44 2.30999994 1.786935810,H45 1.46306419 1.559999940-H46 1.69000006 0.713064253048           ! "!#"$#%$& %'&(')(*)+*,+-,.-/0H00000000-0000-0000-0000-000000000000Y>fpE6rWZC OSjc8@`?33@:gJl| XXX100085bwJ@F8hZNS(=O)(=O)c1ccc(cc1)n2nc(cc2c3ccccc3)C(F)(F)FHU=ʔDkIj 4@th/Ŋun[*23)Ʋ 63+W* XjH,di8;Z~9X=2:aRJ0N+*(}H00000000-0000-0000-0000-0000000000000D 4@c" xjl,uk8z~X=  z:cVJ0N++,}(H00000000-0000-0000-0000-000000000000kCIbOsz>)WZC OSjc8@@?33@:gJl| XXX100083bwJ@F8hlCOc1c(C)cc(cc1Cl)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F_X}goIk4R?GŊun[+3&>;? xjl,uk8z~\= z6:WJ0n%+,}H00000000-0000-0000-0000-000000000000U9Aσ ,-$WZC OSjc8@dK?33@:gJl| XXX100082bwJ@F8hbCOc1c(c2ccccc2)n(nc1C(F)(F)F)c3ccc(cc3)S(=O)(=O)NZ]fokj4RtŊwn{7*!2;׺ 3׫_* xj,fi8;z~VX=7zavJ0N+*(}(H00000000-0000-0000-0000-000000000000['G_½8WZC OSjc8@؀?33@:gJl| XXX100081bwJ@F8hnCS(=O)(=O)c1ccc(cc1)C2=C(C(=O)N(C2)c3ccccc3)c4ccc(F)cc4s_D:uY8'f;[oCZwbkXīls{k4l핖= /w87|7(߬[_8U˯ZqճIH00000000-0000-0000-0000-000000000000_q@Pw 6fyWZC OSjc8@!?33@:gJl| XXX100080bwJ@F8h`NS(=O)(=O)c1ccc(cc1)n2nc(c(F)c2c3ccccc3)C(F)(F)F_HU?ʔDkIj 6@th/ŊĈun[kiDz 6s+W:LXjJ,fm8Z9ش=r:ḳZJ8N$++,Ԥ}H00000000-0000-0000-0000-000000000000Wj@rWZC OSjc8@q ?33@:gJl| XXX10008bwJ@F8hjCC1(C)OC(=O)C(=C1c2ccc(cc2)S(=O)(=O)C)Oc3ccc(F)c(F)c3~w{;|tFW><_^g[^>ؾr޺] 'g_3ћ}>/;[r~֝9mb?|%׻I OSA$ac9f0625-b53f-4968-9b96-67cfef7364a643C1 2.36327124 0.8011229040C2 2.95105648 1.610139970C32 1.919156910O4 3.26007342 2.561196330C5 4.26007366 2.561196330O6 4.84785891 3.370213510C7 4.56909037 1.610139970C8 3.76007342 1.02235460C9 3.76007342 0.02235465870 C10 2.89404821 -0.4776453380 C11 2.89404821 -1.47764540 C12 3.76007342 -1.97764540 C13 4.62609911 -1.47764540 C14 4.62609911 -0.4776453380S15 3.76007342 -2.97764540O16 2.76007342 -2.97764540O17 4.76007366 -2.97764540C18 3.76007342 -3.97764540O19 5.52014685 1.30112290C20 6.26329184 1.970253470C21 6.05538034 2.948401210C22 6.79852486 3.617531780C23 7.74958134 3.308514830 F24 8.49272633 3.97764540C25 7.95749331 2.330367090 F26 8.90854931 2.021350150C27 7.21434832 1.661236520H28 1.86168063 1.165549760H29 1.99884439 0.2995323540H30 2.86486173 0.4366960820H31 2.19159055 2.508811950H32 1.41034496 2.110747340 H33 1.80840945 1.329501870!H34 2.35711241 -0.1676453650"H35 2.35711241 -1.787645340#H36 5.16303492 -1.787645460$H37 5.16303492 -0.1676453050%H38 3.14007354 -3.97764540&H39 3.76007342 -4.597645280'H40 4.38007355 -3.97764540(H41 5.46572542 3.139991760)H42 6.66961956 4.223983290*H43 7.34325361 1.05478501045             ! 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