
 CHEMBL589549

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.8012   -1.9094    1.0617 C   0  0  0  0  0
    2.1676   -2.3420    1.1822 N   0  0  0  0  0
    2.5875   -3.5316    1.7124 C   0  0  0  0  0
    3.9010   -3.6265    1.7275 N   0  0  0  0  0
    4.3455   -2.4368    1.1787 C   0  0  0  0  0
    3.2768   -1.6327    0.8160 C   0  0  0  0  0
    3.3279   -0.4180    0.2464 N   0  0  0  0  0
    4.6059   -0.0402    0.0477 C   0  0  0  0  0
    5.7384   -0.7111    0.3507 N   0  0  0  0  0
    5.6397   -1.9316    0.9412 C   0  0  0  0  0
    6.7744   -2.6388    1.3390 N   0  0  0  0  0
    7.9968   -2.4364    0.5869 C   0  0  0  0  0
    8.1285   -3.4104   -0.6014 C   0  0  0  0  0
    9.4708   -4.1157   -0.3244 C   0  0  0  0  0
    9.2830   -5.0981    0.8441 C   0  0  0  0  0
    9.1775   -4.1687    2.0605 C   0  0  0  0  0
    9.2540   -2.7647    1.4316 C   0  0  0  0  0
   10.2892   -3.0009    0.3279 C   0  0  0  0  0
    0.7201   -1.1476    0.2829 H   0  0  0  0  0
    0.4885   -1.4988    2.0251 H   0  0  0  0  0
    0.1790   -2.7680    0.7966 H   0  0  0  0  0
    1.8995   -4.2847    2.0757 H   0  0  0  0  0
    4.7465    0.9334   -0.4138 H   0  0  0  0  0
    6.5251   -3.6022    1.5545 H   0  0  0  0  0
    8.0942   -1.4029    0.2295 H   0  0  0  0  0
    8.1884   -2.8428   -1.5377 H   0  0  0  0  0
    7.2977   -4.1185   -0.6897 H   0  0  0  0  0
    9.9156   -4.5715   -1.2111 H   0  0  0  0  0
   10.1535   -5.7554    0.9477 H   0  0  0  0  0
    8.3933   -5.7246    0.7266 H   0  0  0  0  0
   10.0322   -4.3324    2.7280 H   0  0  0  0  0
    8.2702   -4.3449    2.6441 H   0  0  0  0  0
    9.5095   -1.9837    2.1514 H   0  0  0  0  0
   10.4357   -2.1331   -0.3239 H   0  0  0  0  0
   11.2583   -3.3411    0.7082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL589549

>  <PubChem CID>
6918211

>  <Formula>
C13H17N5

>  <Molecular Weight>
243.314000

>  <IUPAC Name>
N-[(1S,3S,4R)-3-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=NC2=C1N=CN=C2NC3CC4CCC3C4

>  <Isomeric SMILES>
CN1C=NC2=C1N=CN=C2N[C@H]3C[C@H]4CC[C@@H]3C4

>  <InChI Std. ID>
InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10-/m0/s1

>  <InChI Key>
MTQYIGCUBBMQCJ-AEJSXWLSSA-N

