
 CHEMBL318254

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.1002    1.0234    1.5960 C   0  0  0  0  0
    2.6148    1.0959    1.4918 C   0  0  0  0  0
    3.0766    1.1361    0.0354 C   0  0  0  0  0
    4.5624    1.2138   -0.0531 C   0  0  0  0  0
    5.4022    0.2024   -0.1622 N   0  0  0  0  0
    6.6522    0.7659   -0.1728 C   0  0  0  0  0
    6.5749    2.1329   -0.0590 C   0  0  0  0  0
    5.2388    2.4091   -0.0140 N   0  0  0  0  0
    7.7242    2.8890   -0.0247 C   0  0  0  0  0
    8.8866    2.2191   -0.1611 N   0  0  0  0  0
    8.9042    0.8690   -0.2793 C   0  0  0  0  0
    7.8097    0.0995   -0.2724 N   0  0  0  0  0
   10.1550    0.2425   -0.3752 N   0  0  0  0  0
   11.2078    1.0951   -0.9491 C   0  0  0  0  0
   12.5522    0.3518   -0.9435 C   0  0  0  0  0
   12.4603   -0.9124   -1.6174 O   0  0  0  0  0
   11.4951   -1.7472   -0.9574 C   0  0  0  0  0
   10.0977   -1.1087   -0.9609 C   0  0  0  0  0
    7.7592    4.2853    0.0904 N   0  0  0  0  0
    6.9815    5.0913    0.9464 C   0  0  0  0  0
    6.7726    6.4315    0.5958 C   0  0  0  0  0
    6.0294    7.2802    1.4211 C   0  0  0  0  0
    5.5100    6.7974    2.6190 C   0  0  0  0  0
    5.7390    5.4787    3.0024 C   0  0  0  0  0
    6.4825    4.6331    2.1734 C   0  0  0  0  0
    4.5897    7.8362    3.6340 Cl  0  0  0  0  0
    0.7941    0.9897    2.6465 H   0  0  0  0  0
    0.7149    0.1263    1.1008 H   0  0  0  0  0
    0.6330    1.8993    1.1344 H   0  0  0  0  0
    3.0533    0.2287    2.0007 H   0  0  0  0  0
    2.9684    1.9870    2.0252 H   0  0  0  0  0
    2.6291    1.9957   -0.4787 H   0  0  0  0  0
    2.7336    0.2368   -0.4899 H   0  0  0  0  0
    4.8287    3.3296    0.0600 H   0  0  0  0  0
   11.3345    2.0207   -0.3755 H   0  0  0  0  0
   10.9462    1.3535   -1.9835 H   0  0  0  0  0
   13.3084    0.9500   -1.4619 H   0  0  0  0  0
   12.9053    0.1849    0.0814 H   0  0  0  0  0
   11.4669   -2.7046   -1.4873 H   0  0  0  0  0
   11.8353   -1.9433    0.0665 H   0  0  0  0  0
    9.7380   -1.0442   -1.9962 H   0  0  0  0  0
    9.4275   -1.7652   -0.3932 H   0  0  0  0  0
    8.7422    4.5514    0.1257 H   0  0  0  0  0
    7.1750    6.8172   -0.3387 H   0  0  0  0  0
    5.8637    8.3122    1.1238 H   0  0  0  0  0
    5.3547    5.1044    3.9481 H   0  0  0  0  0
    6.6799    3.6171    2.5094 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  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  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>
CHEMBL318254

>  <PubChem CID>
10044833

>  <Formula>
C18H21ClN6O

>  <Molecular Weight>
372.857000

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

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCCC1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H21ClN6O/c1-2-3-14-21-15-16(20-13-6-4-12(19)5-7-13)23-18(24-17(15)22-14)25-8-10-26-11-9-25/h4-7H,2-3,8-11H2,1H3,(H2,20,21,22,23,24)

>  <InChI Key>
BHCLMCDCKVEHIB-UHFFFAOYSA-N

