
 CHEMBL97958

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.0155   -0.7600    1.2344 C   0  0  0  0  0
    6.6156   -0.3889   -0.1847 C   0  0  0  0  0
    5.9509    0.9436   -0.2356 C   0  0  0  0  0
    6.4623    2.0977    0.1478 N   0  0  0  0  0
    5.4829    3.0276   -0.0812 C   0  0  0  0  0
    4.3567    2.4369   -0.6052 C   0  0  0  0  0
    4.6778    1.1150   -0.7250 N   0  0  0  0  0
    3.2511    3.2017   -0.9005 C   0  0  0  0  0
    3.3641    4.5283   -0.6825 N   0  0  0  0  0
    4.5000    5.0572   -0.1650 C   0  0  0  0  0
    5.5814    4.3404    0.1593 N   0  0  0  0  0
    4.5296    6.4356    0.0833 N   0  0  0  0  0
    3.5169    7.2144   -0.6442 C   0  0  0  0  0
    3.5832    8.6890   -0.2179 C   0  0  0  0  0
    4.9006    9.2310   -0.3988 O   0  0  0  0  0
    5.8421    8.5020    0.4052 C   0  0  0  0  0
    5.8838    7.0144    0.0231 C   0  0  0  0  0
    2.0659    2.7125   -1.4638 N   0  0  0  0  0
    1.3641    1.5343   -1.1457 C   0  0  0  0  0
    1.4700    0.8950    0.0966 C   0  0  0  0  0
    0.7449   -0.2704    0.3652 C   0  0  0  0  0
   -0.1063   -0.7952   -0.6034 C   0  0  0  0  0
   -0.2460   -0.1588   -1.8332 C   0  0  0  0  0
    0.4809    1.0056   -2.0972 C   0  0  0  0  0
   -0.9935   -2.2313   -0.2759 Cl  0  0  0  0  0
    7.4820   -1.7501    1.2506 H   0  0  0  0  0
    6.1450   -0.7818    1.8989 H   0  0  0  0  0
    7.7332   -0.0414    1.6450 H   0  0  0  0  0
    5.9498   -1.1628   -0.5842 H   0  0  0  0  0
    7.5057   -0.3686   -0.8233 H   0  0  0  0  0
    4.0756    0.3941   -1.0983 H   0  0  0  0  0
    2.5044    6.8490   -0.4360 H   0  0  0  0  0
    3.7043    7.1443   -1.7236 H   0  0  0  0  0
    2.8935    9.2829   -0.8258 H   0  0  0  0  0
    3.2894    8.8091    0.8321 H   0  0  0  0  0
    6.8280    8.9521    0.2512 H   0  0  0  0  0
    5.5800    8.6286    1.4626 H   0  0  0  0  0
    6.2750    6.9189   -0.9984 H   0  0  0  0  0
    6.5725    6.5119    0.7124 H   0  0  0  0  0
    1.4374    3.5043   -1.5891 H   0  0  0  0  0
    2.0993    1.3071    0.8824 H   0  0  0  0  0
    0.8409   -0.7530    1.3346 H   0  0  0  0  0
   -0.9161   -0.5594   -2.5892 H   0  0  0  0  0
    0.3680    1.4930   -3.0636 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL97958

>  <PubChem CID>
44329351

>  <Formula>
C17H19ClN6O

>  <Molecular Weight>
358.830000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCC1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C17H19ClN6O/c1-2-13-20-14-15(19-12-5-3-11(18)4-6-12)22-17(23-16(14)21-13)24-7-9-25-10-8-24/h3-6H,2,7-10H2,1H3,(H2,19,20,21,22,23)

>  <InChI Key>
NCEFJTQSAORBEV-UHFFFAOYSA-N

