
 CHEMBL98977

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.7181   -0.6465    1.2912 C   0  0  0  0  0
    2.8102   -0.1041   -0.1349 C   0  0  0  0  0
    1.5033   -0.3464   -0.8905 C   0  0  0  0  0
    3.2099    1.3428   -0.1171 C   0  0  0  0  0
    4.4437    1.8074   -0.1869 N   0  0  0  0  0
    4.3318    3.1707   -0.0928 C   0  0  0  0  0
    3.0173    3.5468    0.0540 C   0  0  0  0  0
    2.3130    2.3783    0.0065 N   0  0  0  0  0
    2.6890    4.8781    0.1722 C   0  0  0  0  0
    3.7118    5.7535    0.0788 N   0  0  0  0  0
    4.9895    5.3283   -0.0692 C   0  0  0  0  0
    5.3477    4.0420   -0.1419 N   0  0  0  0  0
    5.9957    6.3039   -0.1192 N   0  0  0  0  0
    5.5282    7.6218   -0.5771 C   0  0  0  0  0
    6.6781    8.6388   -0.5271 C   0  0  0  0  0
    7.8162    8.1857   -1.2755 O   0  0  0  0  0
    8.2998    6.9497   -0.7257 C   0  0  0  0  0
    7.2307    5.8473   -0.7809 C   0  0  0  0  0
    1.3947    5.3910    0.2861 N   0  0  0  0  0
    0.2718    4.9109    0.9786 C   0  0  0  0  0
   -0.9949    5.3701    0.5895 C   0  0  0  0  0
   -2.1547    4.9019    1.2135 C   0  0  0  0  0
   -2.0554    3.9694    2.2410 C   0  0  0  0  0
   -0.8071    3.5126    2.6546 C   0  0  0  0  0
    0.3507    3.9868    2.0281 C   0  0  0  0  0
   -3.4792    3.3813    3.0046 Cl  0  0  0  0  0
    3.6727   -0.5295    1.8168 H   0  0  0  0  0
    2.4668   -1.7125    1.2871 H   0  0  0  0  0
    1.9533   -0.1198    1.8734 H   0  0  0  0  0
    3.6011   -0.6582   -0.6572 H   0  0  0  0  0
    0.6486    0.1189   -0.3865 H   0  0  0  0  0
    1.2958   -1.4193   -0.9665 H   0  0  0  0  0
    1.5543    0.0589   -1.9070 H   0  0  0  0  0
    1.3074    2.2975    0.0603 H   0  0  0  0  0
    4.7167    8.0029    0.0541 H   0  0  0  0  0
    5.1653    7.5431   -1.6103 H   0  0  0  0  0
    6.3514    9.5888   -0.9619 H   0  0  0  0  0
    6.9858    8.8346    0.5072 H   0  0  0  0  0
    9.1751    6.6475   -1.3095 H   0  0  0  0  0
    8.6314    7.1248    0.3050 H   0  0  0  0  0
    7.0169    5.6110   -1.8316 H   0  0  0  0  0
    7.6425    4.9553   -0.2942 H   0  0  0  0  0
    1.4438    6.4061    0.2620 H   0  0  0  0  0
   -1.0864    6.0893   -0.2221 H   0  0  0  0  0
   -3.1259    5.2668    0.8896 H   0  0  0  0  0
   -0.7249    2.7983    3.4698 H   0  0  0  0  0
    1.3151    3.6464    2.3980 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98977

>  <PubChem CID>
10022196

>  <Formula>
C18H21ClN6O

>  <Molecular Weight>
372.857000

>  <IUPAC Name>
N-(4-chlorophenyl)-2-morpholin-4-yl-8-propan-2-yl-7H-purin-6-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)C1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H21ClN6O/c1-11(2)15-21-14-16(20-13-5-3-12(19)4-6-13)23-18(24-17(14)22-15)25-7-9-26-10-8-25/h3-6,11H,7-10H2,1-2H3,(H2,20,21,22,23,24)

>  <InChI Key>
AKSUWOQEYUZANW-UHFFFAOYSA-N

