!http://www.lephar.com
!Comment out by !

!Descriptors Lower_limit Upper_limit
!-----------------------------------------------------
HeavyAtomCount 10 30
MolLogP	-3.5 3.5
NumHAcceptors 0 10 
NumHDonors 0 5
NumHeteroatoms 2 10
NumRotatableBonds 0 7
NumChiralCenters 0 2
RingCount 2 4 
NOCount 1 10
!TPSA 0 999
!FractionCSP3 0 1
!NumAromaticRings 0 99 
!NumSaturatedRings 0 99
!NumAliphaticRings 0 99
!NumAromaticHeterocycles 0 99
!NumSaturatedHeterocycles 0 99
!NumAliphaticHeterocycles 0 99
!NumAromaticCarbocycles 0 99
!NumSaturatedCarbocycles 0 99
!NumAliphaticCarbocycles 0 99

!Functional_groups Lower_limit Upper_limit
!------------------------------------------------------
!Desired functional groups


!------------------------------------------------------ 
!Limited functional groups
[F,Cl] 0 4 !F+Cl count
[C;!R]([CH3])([CH3])[CH3] 0 1 !t-butyl
[#6]C(=O)[O;!R;D2] 0 2 !acyclic ester excluding carbamate


!------------------------------------------------------
!Undesired functional groups
[Br] 0 0 !bromine
[I]  0 0 !iodine
[B]  0 0 !boron
[P]  0 0 !phosphor
[D2;!R][D2;!R][D2;!R][D2;!R] 0 0 !aliphatic long chain at a length of 4
[N;!R](~O)~O 0 0 !nitro/nitrate
n[OH] 0 0 !N-hydroxyl pyridine
[#6]=S 0 0 !Thiocarbonyl
SC=O 0 0 !thioester
[r8] 0 0
[N;!R]=[N;!R] 0 0

!------------------------------------------------------
!Reactive 
n1c([F,Cl,Br,I])cccc1 0 0 !2-halo pyridine
[CH]=O 0 0 !aldehyde
C(=O)[F,Cl,Br,I] 0 0 !acid halide
C=[C;!R]O 0 0 !enol (ether)
N#CC=O 0 0 !acyl cyanide
C(=O)N[NH2,NH3] 0 0 !acyl hydrazine
[CX4][Cl,Br,I] 0 0 !alkyl halide
N=[N+]=[N-] 0 0 !azido 
N#N 0 0 !azo
[#6](=O)[#6](=O) 0 0 !diketo
[#6+,#6-] 0 0 !carbo cation or anion
C=[C;!R]C#N 0 0 !conjugated nitrile group
[N,O,S]C#N 0 0 !aminonitrile/cyanate/thiocyanate
[c,C]=[N;!R] 0 0 !imine
N=C=O 0 0 !isocyanate
N=C=S 0 0 !isothiocyanate
C=!@CC=[O,S] 0 0 !Michael acceptor
C=[C!R][NX3R0] 0 0 !enamine