
 CHEMBL161711

 43 46  0  0  0  0  0  0  0  0999 V2000
   -2.5438    0.7682    5.1746 C   0  0  0  0  0
   -3.3471    0.0236    4.1144 C   0  0  0  0  0
   -2.5402   -0.1716    2.8323 C   0  0  0  0  0
   -1.1752   -0.8350    3.0680 C   0  0  0  0  0
   -0.3943   -0.1245    4.1839 C   0  0  0  0  0
   -1.2133    0.0799    5.4594 C   0  0  0  0  0
   -1.3778   -2.2442    3.3977 N   0  0  0  0  0
   -0.4049   -3.1632    3.0103 C   0  0  0  0  0
    0.3686   -2.9342    1.9134 N   0  0  0  0  0
    1.2599   -3.8720    1.5255 C   0  0  0  0  0
    1.5161   -5.0615    2.0980 N   0  0  0  0  0
    0.7518   -5.2390    3.1879 C   0  0  0  0  0
   -0.2056   -4.3769    3.6917 C   0  0  0  0  0
   -0.7876   -4.9370    4.8020 N   0  0  0  0  0
   -0.2311   -6.1292    5.0006 N   0  0  0  0  0
    0.7137   -6.3025    4.0447 N   0  0  0  0  0
    1.4352   -7.5540    3.9286 C   0  0  0  0  0
    2.3916   -7.7762    5.0758 C   0  0  0  0  0
    1.9440   -8.4875    6.2054 C   0  0  0  0  0
    2.7904   -8.7200    7.2910 C   0  0  0  0  0
    4.0968   -8.2418    7.2700 C   0  0  0  0  0
    4.5547   -7.5263    6.1646 C   0  0  0  0  0
    3.7087   -7.2906    5.0755 C   0  0  0  0  0
    4.3556   -6.3977    3.7477 Cl  0  0  0  0  0
   -2.3584    1.7954    4.8368 H   0  0  0  0  0
   -3.1290    0.8379    6.0985 H   0  0  0  0  0
   -4.2618    0.5835    3.8874 H   0  0  0  0  0
   -3.6628   -0.9500    4.5077 H   0  0  0  0  0
   -3.1296   -0.7595    2.1180 H   0  0  0  0  0
   -2.3769    0.8113    2.3712 H   0  0  0  0  0
   -0.6135   -0.7341    2.1312 H   0  0  0  0  0
    0.5214   -0.6773    4.4266 H   0  0  0  0  0
   -0.0772    0.8600    3.8155 H   0  0  0  0  0
   -1.3970   -0.8863    5.9434 H   0  0  0  0  0
   -0.6362    0.6819    6.1705 H   0  0  0  0  0
   -1.7562   -2.4442    4.3191 H   0  0  0  0  0
    1.8379   -3.6344    0.6369 H   0  0  0  0  0
    1.9492   -7.5854    2.9624 H   0  0  0  0  0
    0.6831   -8.3523    3.8938 H   0  0  0  0  0
    0.9212   -8.8600    6.2511 H   0  0  0  0  0
    2.4262   -9.2700    8.1555 H   0  0  0  0  0
    4.7570   -8.4204    8.1152 H   0  0  0  0  0
    5.5758   -7.1518    6.1584 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL161711

>  <PubChem CID>
1455333

>  <Formula>
C17H19ClN6

>  <Molecular Weight>
342.831000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(CC1)NC2=NC=NC3=C2N=NN3CC4=CC=CC=C4Cl

>  <Isomeric SMILES>
C1CCC(CC1)NC2=NC=NC3=C2N=NN3CC4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C17H19ClN6/c18-14-9-5-4-6-12(14)10-24-17-15(22-23-24)16(19-11-20-17)21-13-7-2-1-3-8-13/h4-6,9,11,13H,1-3,7-8,10H2,(H,19,20,21)

>  <InChI Key>
BYSSVQNLTAZSFM-UHFFFAOYSA-N

