
 CHEMBL28194

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0018    1.4608    1.4094 C   0  0  0  0  0
    2.5212    1.4448    1.3967 C   0  0  0  0  0
    3.0702    1.4327   -0.0305 C   0  0  0  0  0
    4.5296    1.4373   -0.0450 N   0  0  0  0  0
    5.2285    2.6199   -0.0121 C   0  0  0  0  0
    6.5869    2.6421    0.0003 C   0  0  0  0  0
    7.3935    1.4784   -0.0098 C   0  0  0  0  0
    8.6196    1.5299   -0.0310 O   0  0  0  0  0
    6.6420    0.2988    0.0060 N   0  0  0  0  0
    5.2321    0.2274   -0.0297 C   0  0  0  0  0
    4.6446   -0.8584   -0.0470 O   0  0  0  0  0
    7.3800   -0.9587   -0.0011 C   0  0  0  0  0
    7.6825   -1.4252   -1.4181 C   0  0  0  0  0
    6.9309    3.9615    0.0231 N   0  0  0  0  0
    5.7583    4.6718    0.0310 C   0  0  0  0  0
    4.7061    3.8777    0.0095 N   0  0  0  0  0
    0.6317    1.4717    2.4394 H   0  0  0  0  0
    0.5957    0.5746    0.9116 H   0  0  0  0  0
    0.6151    2.3494    0.9004 H   0  0  0  0  0
    2.8802    0.5647    1.9434 H   0  0  0  0  0
    2.8948    2.3238    1.9352 H   0  0  0  0  0
    2.7035    2.2985   -0.5953 H   0  0  0  0  0
    2.7098    0.5401   -0.5559 H   0  0  0  0  0
    6.8053   -1.7306    0.5227 H   0  0  0  0  0
    8.3202   -0.8346    0.5483 H   0  0  0  0  0
    6.7608   -1.5792   -1.9885 H   0  0  0  0  0
    8.2343   -2.3700   -1.3972 H   0  0  0  0  0
    8.2880   -0.6879   -1.9553 H   0  0  0  0  0
    7.8712    4.3358    0.0358 H   0  0  0  0  0
    5.7363    5.7538    0.0520 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL28194

>  <PubChem CID>
15646970

>  <Formula>
C10H14N4O2

>  <Molecular Weight>
222.248000

>  <IUPAC Name>
1-ethyl-3-propyl-7H-purine-2,6-dione

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CC)NC=N2

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CC)NC=N2

>  <InChI Std. ID>
InChI=1S/C10H14N4O2/c1-3-5-14-8-7(11-6-12-8)9(15)13(4-2)10(14)16/h6H,3-5H2,1-2H3,(H,11,12)

>  <InChI Key>
UUNPXVUWXYVOOY-UHFFFAOYSA-N

