
 CHEMBL268964

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.0119    0.1285   -0.0700 C   0  0  0  0  0
    2.4605    0.0478   -0.0237 N   0  0  0  0  0
    3.2145    1.1960   -0.0436 C   0  0  0  0  0
    4.5704    1.1567   -0.0091 C   0  0  0  0  0
    5.3211   -0.0418    0.0491 C   0  0  0  0  0
    6.5479   -0.0562    0.0583 O   0  0  0  0  0
    4.5134   -1.1835    0.0844 N   0  0  0  0  0
    3.1036   -1.1932    0.0336 C   0  0  0  0  0
    2.4667   -2.2503    0.0363 O   0  0  0  0  0
    5.2103   -2.4537    0.1436 C   0  0  0  0  0
    4.9690    2.4575   -0.0376 N   0  0  0  0  0
    3.8317    3.2398   -0.1165 C   0  0  0  0  0
    2.7484    2.4739   -0.0996 N   0  0  0  0  0
    3.8689    4.7060   -0.1345 C   0  0  0  0  0
    4.9284    5.4420   -0.7151 C   0  0  0  0  0
    4.9724    6.8322   -0.5297 C   0  0  0  0  0
    3.9257    7.4965    0.1103 C   0  0  0  0  0
    2.8376    6.7875    0.6048 C   0  0  0  0  0
    2.8147    5.3974    0.4886 C   0  0  0  0  0
    3.9819    9.2075    0.2867 Cl  0  0  0  0  0
    6.0249    4.8096   -1.3502 N   0  0  0  0  0
    0.5464   -0.8599   -0.0370 H   0  0  0  0  0
    0.7119    0.6256   -0.9979 H   0  0  0  0  0
    0.6588    0.7094    0.7879 H   0  0  0  0  0
    4.5342   -3.3035    0.2634 H   0  0  0  0  0
    5.9124   -2.4401    0.9838 H   0  0  0  0  0
    5.7833   -2.5813   -0.7807 H   0  0  0  0  0
    5.9183    2.8122   -0.0131 H   0  0  0  0  0
    5.8147    7.4078   -0.9046 H   0  0  0  0  0
    2.0183    7.3014    1.1001 H   0  0  0  0  0
    1.9785    4.8420    0.9119 H   0  0  0  0  0
    6.6080    5.4658   -1.8674 H   0  0  0  0  0
    5.7083    4.0729   -1.9812 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 21 32  1  0  0  0
 21 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL268964

>  <PubChem CID>
13525068

>  <Formula>
C13H12ClN5O2

>  <Molecular Weight>
305.722000

>  <IUPAC Name>
8-(2-amino-4-chlorophenyl)-1,3-dimethyl-7H-purine-2,6-dione

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=C(C=C(C=C3)Cl)N

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=C(C=C(C=C3)Cl)N

>  <InChI Std. ID>
InChI=1S/C13H12ClN5O2/c1-18-11-9(12(20)19(2)13(18)21)16-10(17-11)7-4-3-6(14)5-8(7)15/h3-5H,15H2,1-2H3,(H,16,17)

>  <InChI Key>
AHWULPFNBGPTJA-UHFFFAOYSA-N

