
 CHEMBL158859

 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.0360    0.2945    0.0877 C   0  0  0  0  0
   -0.4353   -0.6670    1.0959 C   0  0  0  0  0
    0.9537   -0.9258    0.5355 C   0  0  0  0  0
    0.7869   -0.9131   -0.9938 C   0  0  0  0  0
   -0.5921   -0.2799   -1.2511 C   0  0  0  0  0
    1.8258   -0.1243   -1.6485 N   0  0  0  0  0
    3.1512   -0.5425   -1.5257 C   0  0  0  0  0
    4.0834    0.4481   -1.5161 N   0  0  0  0  0
    5.3869    0.1226   -1.3666 C   0  0  0  0  0
    5.9280   -1.0986   -1.1978 N   0  0  0  0  0
    4.9723   -2.0448   -1.2190 C   0  0  0  0  0
    3.6101   -1.8647   -1.3895 C   0  0  0  0  0
    2.9865   -3.0875   -1.3649 N   0  0  0  0  0
    3.9108   -4.0223   -1.1758 N   0  0  0  0  0
    5.1015   -3.3961   -1.0545 N   0  0  0  0  0
    6.3156   -4.1460   -0.8106 C   0  0  0  0  0
    6.5927   -4.2855    0.6677 C   0  0  0  0  0
    7.3609   -3.2970    1.3112 C   0  0  0  0  0
    7.6286   -3.3720    2.6796 C   0  0  0  0  0
    7.1257   -4.4299    3.4309 C   0  0  0  0  0
    6.3564   -5.4140    2.8125 C   0  0  0  0  0
    6.0907   -5.3454    1.4406 C   0  0  0  0  0
    5.1474   -6.6188    0.7545 Cl  0  0  0  0  0
   -2.1245    0.3589    0.1718 H   0  0  0  0  0
   -0.6194    1.2992    0.2250 H   0  0  0  0  0
   -1.0111   -1.5995    1.1270 H   0  0  0  0  0
   -0.4032   -0.2493    2.1062 H   0  0  0  0  0
    1.6355   -0.1354    0.8740 H   0  0  0  0  0
    1.3572   -1.8792    0.8922 H   0  0  0  0  0
    0.7659   -1.9301   -1.4005 H   0  0  0  0  0
   -0.5924    0.4797   -2.0395 H   0  0  0  0  0
   -1.2967   -1.0655   -1.5524 H   0  0  0  0  0
    1.7955    0.8761   -1.4701 H   0  0  0  0  0
    6.0835    0.9570   -1.3786 H   0  0  0  0  0
    7.1396   -3.6200   -1.3078 H   0  0  0  0  0
    6.2309   -5.1147   -1.3133 H   0  0  0  0  0
    7.7559   -2.4520    0.7478 H   0  0  0  0  0
    8.2262   -2.6010    3.1603 H   0  0  0  0  0
    7.3299   -4.4892    4.4971 H   0  0  0  0  0
    5.9641   -6.2363    3.4067 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL158859

>  <PubChem CID>
10381887

>  <Formula>
C16H17ClN6

>  <Molecular Weight>
328.804000

>  <IUPAC Name>
3-[(2-chlorophenyl)methyl]-N-cyclopentyltriazolo[4,5-d]pyrimidin-7-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=NN3CC4=CC=CC=C4Cl

>  <Isomeric SMILES>
C1CCC(C1)NC2=NC=NC3=C2N=NN3CC4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C16H17ClN6/c17-13-8-4-1-5-11(13)9-23-16-14(21-22-23)15(18-10-19-16)20-12-6-2-3-7-12/h1,4-5,8,10,12H,2-3,6-7,9H2,(H,18,19,20)

>  <InChI Key>
CNQPYIAZJVGLBN-UHFFFAOYSA-N

