!( RBF_T_Half_Life RBF_T_Half_Life QSAR model for prediction of human liver microsomal stability µ logP Vx MW NegativeCharge PositiveCharge Flex AromaticRings ERTLNotPSA HBA-lip [N,n,O,o] HBA-prof [$([O,S;H1][!#1;!$(*=[O,N,P,S])]),$(N#C),$([O;H0]-[!#1]),$([S;H0&X2]),$([O,S]=[C,S,N,P;!$([C,S,N,P]-[O;H1])]),$([o,s]),$([n;H0&r5]),$([O,S]=a)] HBD-lip [NH1,NH2,nH,OH] HBD-prof [$([N;!H0][C,S]=[O,S]),$([n;H1;+0]),$([O,S;H1][!#1;!$(*=[O,N,P,S])])] ACamideO-nh-nh2 [$([O](=[C&!R]([#6])[NH1,NH2]))] ACamideO-nh0 [$([O](=[C&!R]([#6])[NH0]))] ASamideO-nh-nh2 [$([S&!R](=O)(=O)([#6])[NH1,NH2])] ASamideO-nh0 [$([S&!R](=O)(=O)([#6])[NH0])] AbasicNH0 [$([NH0&!R]([CX4])([CX4])[CX4])&!$(([NH0&!R]([CX4])([CX4])[CX4].[OH1][C,S,P](=O)))] AbasicNH1 [$([NH1&!R]([CX4,a])[CX4])&!$(([NH1&!R]([CX4,a])[CX4].[OH1][C,S,P](=O)))] CF3 [$(C(F)(F)F)] CH0Aa [$([CH0]([CX4,a])([CX4,a])([CX4,a])[CX4,a])] CH1Aa [$([CH1]([CX4,a])([CX4,a])[CX4,a])] CH2Aa [$([CH2]([CX4,a])[CX4,a])] CH2hetero [$([CH2][O,S,N])] CH2link [$([CH2][CH2])] CH2long [$([CH2][CH2][CH2][CH2][CH2])] CH3Aa [$([CH3][CX4,a])] CH3hetero [$([CH3][O,S,N])] CamideNH0 [$([NH0][C](=O)[#6])] Ester [$([O,S&R]([CX4,a])[C,S&!R]=O)] HaloC [$([CX4]([F,Cl,Br,I])[CX4,a])] NRB [*]-[*] RCamideO-nh0 [$([O](=[C&R]([#6])[NH0]))] RSamideO-nh0 [$([S&R](=O)(=O)([#6])[NH0])] Ramidine [$(N[C&R]=[N&R])] RbasicNH0 [$([NH0&R]([CX4])([CX4])[CX4])&!$(([NH0&R]([CX4])([CX4])[CX4].[OH1][C,S,P](=O)))] RbasicNH1 [$([NH1&R]([CX4,a])[CX4])] SamideNH0 [$([NH0][S](=O)[#6])] aliphOH-t6 [$([OH][CX4])&!$([OH]C(C)(C)C)] allylic-oxyd-t10 [$(C=C[CX4&!H0])] aminoethanol0 [$([NH0]CC[N,O])] aminoethanol1 [$([NH]CC[N,O])] anycarbonyl [$([O]=[*])] aromCl [$([Cl][a])] aromF [$([F][a])] aromO o arylNHCO [NX3;H1]([a])-[C;!R]=O basic-NH2 [$([NH2][CX4])&!$(([NH2][CX4].[OH1][C,S,P](=O)))] branchedCnotRing [$([CX4;H1&!R]),$([CX4;H0&!R])] ch2-lipo-t9 [$([CH2]([CH2])[a])&!$([CH2]([CH2][O,N])[a])] ertl-33 [S](-*)-* est-lact-latm-carbm-t7 [$(C(=O)([C&R])O[C&R]),$([#6]C(=O)O[#6]),$(N1C(=O)CC1),$(CNC(=O)OC)] ether [$([O,S]([CX4,a])[CX4,a])&!$(O1CCOC1)] hetero-halo-di-n-arom [cH0](:[nX2])(:[nX2])[#8,#7,#16,#15,#34,#9,#17,#35,#53] hydroxyA [$([OH1][CX4])] hydroxylation-t8 [$(c1(O([CX4]))c[cH][cH][cH][cH]1),$(c1(N([#6])([#6]))c[cH][cH][cH][cH]1),$(c1([NH](C(=O)[#6]))c[cH][cH][cH][cH]1)] intraHbond5 [$([OH1,NH1,nH]~[*]~[*](=O))] intraHbond6 [$([OH1,NH1,nH]~[*]~[*]~[*](=O))] lipovolume [$([CH2]([$([#6])&!$([#6]~[#7,#8,S,P])])[$([#6])&!$([#6]~[#7,#8,S,P])]),$([CH3][$([#6])&!$([#6]~[#7,#8,S,P])]),$([cH]([$([#6])&!$([#6]~[#7,#8,S,P])])[$([#6])&!$([#6]~[#7,#8,S,P])]),$([CH1]([$([#6])&!$([#6]~[O,N])])=[CH1][$([#6])&!$([#6]~[O,N])])] nH0indole-like [$([nH0]1([*&!R])aaa2aaaaa21)] nHindole-like [$([nH]1aaa2aaaaa21)] nonring-at [$([*&!R])] p-hetero-or-halo [S,O,N,F,Cl,Br,I]-c:a:a:c-[S,O,N,F,Cl,Br,I] phenol-pyr2r [$([OH1]a(a)a(a)n)] phenol [$([OH1][a])] phenolic-tautomer [O]=[c] pyridine [$([n&X2]1ccccc1)] pyridones [$([O]=a1aanaa1),$([O]=a1naaaa1)] ring-join [c](:[a])(:[a]):[a] ring5-nH0 [$([nH0&r5])] ring5nH [$([nH&r5])] ringOdouble [$([C,S&R]([*&R])(=O)[*&R])] ringat [$([*&R])] sp-carbons [$([CX2])] sp2-carbons [$([CX3])] sulphates [SX4](=O)(=O)([#6])[#6] t-16-1 [$([NH2][a])] tert-amine-t11 [$(N([CX4])([CX4])[CX4])] urea-thio [$(NC(=[O,S])N)] xccn-t12 [$([N,O,a]CCN[CH3]),$([N,O,a]CCN[CH2][CH3])] nC(sp2) [$([CX3,c])&!$([#6]=[O])] nC(sp3) [$([CX4])] nOH [$([O;H1][C,c]);!$([O;H1][C]=O)] nCO [$([O]=[C,c]);!$([O]=[C][OH1])] nOS [$([O,o,S,s]([*])[*])] nX [F,Cl,Br,I] nNprot [$([NX3&!$(*c)&!$(*([C,c]=[O,o,P,S]))&!$(*[C,c]([N,n])=[N,n])&!$(*[c,C]=[n,N][a])&!$(*~[O,N,o,P,S])&!$(*[C,c][Cl,Br,F,I])&!$(*[C,c]O[CH3])&!$(*[C,c]C(F)(F)F)]),$([NH1&!R]C=[NH1;!R]),$([NH1;R][CX2;R&!$(*([Cl,Br,F,N,I,O]))]=[NH0;R][CX4;R&!$(*([Cl,Br,F,I,N,O,S]))][CX4;R&!$(*([Cl,Br,F,I,N,O,S]))]),$([NH1]1[CX4;!$(*([Cl,Br,F,I,O,S]))][CX4;!$(*([Cl,Br,F,I,O,S]))][NH0]=[CH0]1),$([NH1;!R][C;R&!$(*([Cl,Br,F,I,O]))&!$(*([NH1&R]))]=[NH0;R]),$([NH1&R][C&R](=[N&!R])[NH1&R]),$(n1([CX4])cncc1),$([nH]1[cH]n[cH][c]1[CX4]),$([nH]1[cH][n]c([CX4])c1[CX4]),$([n&H0][c&!$(*([Cl,Br,F,I,O]))][n][c&!$(*([Cl,Br,F,I,O]))]([N])[c]);!$([NX3&R][C&R]~[C&R][C](=O)O)] ssCH2 [$([CX4&H2](-*)-*)] dsCH [$([CH](=*)-*)] aaCH [$([cH]([a])[a])] sssCH [$([CX4&H1](-*)(-*)-*)] dssC [$([C&H0](=*)([A])([A]))] aasC [$([cH0]([a])([a])-*)] aaaC [$([cH0]([a])([a])[a])] ssssC [$([CX4&H0](-*)(-*)(-*)-*)] sNH2 [$([NX3&H2]-*)] ssNH [$([NX3&H1](-*)-*)] tN [$([NX1]#*)] dsN [$([NX2&H0](-*)=*)] aaN [$([nh0]([a])[a])] sssN [$([N&H0](-*)(-*)-*)] sOH [$([OX2H]-*)] ssO [$([O&X2&H0](-*)-*)] sF [$([F]-*)] nNneutral [$([N,n])&!$([NX3&!$(*c)&!$(*([C,c]=[O,o,P,S]))&!$(*[C,c]([N,n])=[N,n])&!$(*[c,C]=[n,N][a])&!$(*~[O,N,o,P,S])&!$(*[C,c][Cl,Br,F,I])&!$(*[C,c]O[CH3])&!$(*[C,c]C(F)(F)F)])&!$([NH1&!R]C=[NH1;!R])&!$([NH1;R][CX2;R&!$(*([Cl,Br,F,N,I,O]))]=[NH0;R][CX4;R&!$(*([Cl,Br,F,I,N,O,S]))][CX4;R&!$(*([Cl,Br,F,I,N,O,S]))])&!$([NH1]1[CX4;!$(*([Cl,Br,F,I,O,S]))][CX4;!$(*([Cl,Br,F,I,O,S]))][NH0]=[CH0]1)&!$([NH1;!R][C;R&!$(*([Cl,Br,F,I,O]))&!$(*([NH1&R]))]=[NH0;R])&!$([n&H0][c&!$(*([Cl,Br,F,I,O]))][n][c&!$(*([Cl,Br,F,I,O]))]([N])[c])&!$([NH1&R][C&R](=[N&!R])[NH1&R])] NnH [N,n;!H0] N4 [$([NH1+0](A)a),$([NH1+0](a)a)] NbN [#7] fg5 [$(N1([CX4])CCC(CC1)*)] BasicNH0R2AroRings [$([NH0&R]([CX4])([CX4])[CX4])&!$(([NH0]([CX4])([CX4])[CX4].[OH1][C,S,P](=O)))].(c1c[c,n]ccc1) BasicNH02AroRings [$([NH0]([CX4])([CX4])[CX4])&!$(([NH0]([CX4])([CX4])[CX4].[OH1][C,S,P](=O)))].(c1c[c,n]ccc1) BasicNH12AroRings [$([NH1]([CX4])([CX4]))&!$(([NH1]([CX4])[CX4].[OH1][C,S,P](=O)))].(c1c[c,n]ccc1) PRX-time1 [#7,#8]-[#6,#15,#16]-[#7,#8] PRX-time-1 [#7]-[#6,#16]=[#8] UB [$(*=,#,:*);!$(N(=O)=O)] PRX-time2 [$([#8]-[#7])] HAS [$([$([#16]);!$(*=N~O);!$(*~N=O);X1,X2])] HAO [$([$([#8]);!$(*=N~O);!$(*~N=O);X1,X2])] AliRingAttachment [$([A;D3](@*)(@*)~*)] C12 [$([CH0X4]a)] C4 [$([CH1X4][N,O,P,S,F,Cl,Br,I]),$([CH0X4][N,O,P,S,F,Cl,Br,I])] C10 [$([CH2X4]a)] C6 [$([CH2]=C),$([CH1](=C)A),$([CH0](=C)(A)A)] C9 [$([CH3][a;!c])] C8 [$([CH3]c)] C1 [$([CH4]),$([CH3]C),$([CH2](C)C)] C11 [$([CHX4]a)] C2 [$([CH](C)(C)C),$([C](C)(C)(C)C)] C26 [$([C](=C)(a)A),$([C](=C)(c)a),$([CH](=C)a),$([C]=c)] N7 [$([N+0](A)(A)A)] N8 [$([N+0](a)(A)A),$([N+0](a)(a)A),$([N+0](a)(a)a)] N2 [$([NH+0](A)A)] N1 [$([NH2+0]A)] BasicGroup [$([NH2]-[CX4]),$([NH](-[CX4])-[CX4]),$(N(-[CX4])(-[CX4])-[CX4]),$([*;+;!$(*~[*;-])]),$(N=C-N),$(N-C=N)] AcidGroup [$([O;H1]-[C,S,P]=O),$([*;-;!$(*~[*;+])]),$([NH](S(=O)=O)C(F)(F)F),$(n1nnnc1),$(n1nncn1)] H4 [$([OH1]C=[#6]),$([OH1]C=[#7]),$([OH1]C=O),$([OH1]C=S),$([OH1][O]),$([OH1][S])] H2 [$([OH1][CX4]),$([OH1]c),$([OH1][#5]),$([OH1][#14]),$([OH1][#15]),$([OH1][#33]),$([OH1][#33]),$([OH1][#50]),$([BH1]),$([SiH1]),$([PH1]),$([SH1]),$([SnH1])] O3 [$([O](C)C),$([O](C)[A;!#6]),$([O]([A;!C])[A;!C])] O11 [$([O]=C([A;!C])[A;!C]),$([O]=C([A;!C])[a;!c]),$([O]=C([a;!c])[a;!c])] O9 [$([O]=[CH]C),$([O]=C(C)C),$([O]=C(C)[A;!C]),$([O]=[CH]O),$([O]=[CH2]),$([O]=[CX2]=O),$([O]=[CH]N)] O10 [$([O]=[CH]c),$([O]=C(C)c),$([O]=C(c)c),$([O]=C(c)[a;!#6]),$([O]=C(c)[A;!C]),$([O]=C(C)[a;!c])] AroRingAttachment [$([a;D3](@*)(@*)*)] HydrophobicGroup [C;!$(C-[!C]);!$(C-C-[!C]);!$(C=,#*);!$(C-C=,#*)] C5 [C]=[N,O,P,S,F,Cl,Br,I] C21 [c](:a)(:a)-C C22 [c](:a)(:a)-N C23 [c](:a)(:a)-O C24 [c](:a)(:a)-S S3 [s] ed70 [$([CX4&!$(*~[Cl,Br,I,F,O,N])][a])] ed40 [$([O&H0][a])] ed80 [$([c]-[a])] ew70 [$(C(#N)[a])] ew60 [$(C(F)(F)(F)[a])] ew75 [$(S(=O)(=O)N)] ew10 [$([Cl,I,F,Br][a])] ew100 c1[c,n,s,o][c,o,n,s]n[c,n,s,o]1 f004 a(!:*):*:*:a!:* f007 a(-&!:*):*:a-&!:* f015 [#8](!@*)!@* f244 [#6!H0]~&@[#6!H0]~&@[#6!H0]~&@[#6!H0] f245 [#6!H0]~&@[#6!H0]~&@[#6!H0]~&@[#6!H0]~&@[#6!H0] f301 [#7]~*~*~*~*~*~*~*~*~[#8] f407 [$([#6]-&!@[A!C!H1]-&!@[#6])] f440 [CX4H3]-*~*~a f441 [CX4H3]-*~*~[R] f443 [CX4H3]-*~a f444 [CX4H3]-*~[R] q017 *(!@*)!@* q039 [R](-*-*):a q040 [R](-*-*)~*:a q137 [R]~*~*~[!#6] q155 [!$(*#*)!D1]-&!@[!$(*#*)!D1] q192 [!a](=*)~*~*~*~[R] q257 [#6]~&!@[#8] q300 [#7]~*(~*)~* q453 [D3]~*~*~*~[!#6] q457 [#7]~[D3] q458 [D3]~[R] q481 [R](-*-*)~*~*~*~a frg-8 c1(*)[c;H1][c;H1]c(*)[c;H1][c;H1]1 frg-26 [$([NH0;X3;+0]([CX4])([CX4])[a])] þÿ?+9êí>3¤> Aš>ù´²> €?å Y„�<º[ =ý5‚<»[=>‹Ó=²˜,=d.¯=�‚€=ýö–<1Oß<¤N”<=ÒÚ=)àH<¼¥¥=�”=ªÐ=½æR¼*²<σºÕ==³Êx>8Þ6=E¼<:0L=�B¦;#ð
½Æš=6Nˆ<ø{÷¼9Æ;¼ÃüO=]R=©¯y=�'‹=¡Ýa=ø~Ì<;ç �iï=¿e+=š¥=uýs= Í>–ðë={)þ<Ñ£=·�ª=Ùùâ=ˆ»=Õ°=qŽ"=ÙRu=Ú'>„='´R=áê>>j¡¼<‹Ä±<%Z/>˜66>{<>k�== >_°€=1@ë=�®S=`*™<"ý˜¼‘W%<þo<�,"=Ê�+=®³e