
 CHEMBL327531

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.4316   -3.3339    0.3792 C   0  0  0  0  0
    2.6505   -2.4981    0.2797 C   0  0  0  0  0
    3.8949   -2.9216    0.1782 N   0  0  0  0  0
    4.6633   -1.7876    0.1260 C   0  0  0  0  0
    3.8829   -0.6590    0.2208 C   0  0  0  0  0
    2.6003   -1.1250    0.2820 N   0  0  0  0  0
    4.4683    0.5866    0.2107 C   0  0  0  0  0
    5.8052    0.6155    0.0257 N   0  0  0  0  0
    6.5243   -0.5283   -0.0736 C   0  0  0  0  0
    5.9952   -1.7543   -0.0037 N   0  0  0  0  0
    7.9138   -0.4130   -0.2289 N   0  0  0  0  0
    8.3402    0.8465   -0.8586 C   0  0  0  0  0
    9.8734    0.9107   -0.9316 C   0  0  0  0  0
   10.4189   -0.2350   -1.6030 O   0  0  0  0  0
   10.0647   -1.4309   -0.8902 C   0  0  0  0  0
    8.5414   -1.6128   -0.8115 C   0  0  0  0  0
    3.7860    1.8041    0.2989 N   0  0  0  0  0
    2.7320    2.1881    1.1485 C   0  0  0  0  0
    2.3478    1.4575    2.2803 C   0  0  0  0  0
    1.2696    1.8712    3.0702 C   0  0  0  0  0
    0.5727    3.0296    2.7396 C   0  0  0  0  0
    0.9486    3.7798    1.6299 C   0  0  0  0  0
    2.0232    3.3589    0.8408 C   0  0  0  0  0
   -0.7541    3.5364    3.7084 Cl  0  0  0  0  0
    1.6860   -4.3961    0.3107 H   0  0  0  0  0
    0.7332   -3.0970   -0.4291 H   0  0  0  0  0
    0.9286   -3.1648    1.3364 H   0  0  0  0  0
    1.7668   -0.5550    0.3291 H   0  0  0  0  0
    7.9949    1.7178   -0.2896 H   0  0  0  0  0
    7.9317    0.9043   -1.8759 H   0  0  0  0  0
   10.1806    1.8002   -1.4908 H   0  0  0  0  0
   10.3130    0.9796    0.0708 H   0  0  0  0  0
   10.5123   -2.2778   -1.4201 H   0  0  0  0  0
   10.5089   -1.3928    0.1118 H   0  0  0  0  0
    8.1499   -1.7758   -1.8242 H   0  0  0  0  0
    8.3411   -2.5052   -0.2063 H   0  0  0  0  0
    4.4647    2.5518    0.1700 H   0  0  0  0  0
    2.9006    0.5731    2.5885 H   0  0  0  0  0
    0.9904    1.2912    3.9462 H   0  0  0  0  0
    0.4126    4.6888    1.3709 H   0  0  0  0  0
    2.2996    3.9489   -0.0307 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL327531

>  <PubChem CID>
44329163

>  <Formula>
C16H17ClN6O

>  <Molecular Weight>
344.803000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=NC2=C(N1)C(=NC(=N2)N3CCOCC3)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C16H17ClN6O/c1-10-18-13-14(19-10)21-16(23-6-8-24-9-7-23)22-15(13)20-12-4-2-11(17)3-5-12/h2-5H,6-9H2,1H3,(H2,18,19,20,21,22)

>  <InChI Key>
AXPOPRDPHLQAKM-UHFFFAOYSA-N

