
 CHEMBL62274

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.7116   -0.4892    0.8114 C   0  0  0  0  0
    2.4842    0.6038    0.8653 C   0  0  0  0  0
    3.1736    1.2145   -0.3214 C   0  0  0  0  0
    4.6336    1.2737   -0.1496 N   0  0  0  0  0
    5.2580   -0.0661   -0.0733 C   0  0  0  0  0
    5.1769   -0.8952   -1.3705 C   0  0  0  0  0
    5.7183   -0.1598   -2.5370 N   0  0  0  0  0
    5.2083    1.2305   -2.6342 C   0  0  0  0  0
    5.2660    1.9817   -1.2867 C   0  0  0  0  0
    5.7933   -0.8774   -3.7393 C   0  0  0  0  0
    5.0635   -0.4523   -4.7552 N   0  0  0  0  0
    5.1021   -1.2180   -5.9309 C   0  0  0  0  0
    5.8431   -2.3492   -6.0886 C   0  0  0  0  0
    6.6334   -2.7896   -5.0569 N   0  0  0  0  0
    6.6432   -2.0674   -3.8798 C   0  0  0  0  0
    7.5679   -2.6620   -3.0393 C   0  0  0  0  0
    8.0805   -3.8045   -3.7035 C   0  0  0  0  0
    7.4820   -3.8631   -4.9434 C   0  0  0  0  0
    5.6984   -3.0823   -7.5867 S   0  0  0  0  0
    4.5865   -1.8583   -8.0897 C   0  0  0  0  0
    4.3575   -0.9193   -7.0964 C   0  0  0  0  0
    1.2395   -0.8786    1.7084 H   0  0  0  0  0
    1.5368   -1.0212   -0.1186 H   0  0  0  0  0
    2.6332    1.1057    1.8183 H   0  0  0  0  0
    2.7867    2.2367   -0.4173 H   0  0  0  0  0
    2.8808    0.6897   -1.2389 H   0  0  0  0  0
    4.8389   -0.6429    0.7584 H   0  0  0  0  0
    6.3163    0.0727    0.1852 H   0  0  0  0  0
    5.7345   -1.8219   -1.2036 H   0  0  0  0  0
    4.1391   -1.1860   -1.5747 H   0  0  0  0  0
    5.8170    1.7850   -3.3594 H   0  0  0  0  0
    4.1764    1.2269   -3.0066 H   0  0  0  0  0
    6.3182    2.1627   -1.0307 H   0  0  0  0  0
    4.8183    2.9769   -1.4032 H   0  0  0  0  0
    7.8456   -2.3115   -2.0540 H   0  0  0  0  0
    8.8152   -4.5025   -3.3225 H   0  0  0  0  0
    7.6063   -4.5674   -5.7534 H   0  0  0  0  0
    4.1596   -1.8910   -9.0824 H   0  0  0  0  0
    3.6925   -0.0724   -7.2062 H   0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
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 12 21  1  0  0  0
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 20 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62274

>  <PubChem CID>
10590206

>  <Formula>
C16H18N4S

>  <Molecular Weight>
298.408000

>  <IUPAC Name>


>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C=CCN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
C=CCN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C16H18N4S/c1-2-6-18-8-10-19(11-9-18)15-14-4-3-7-20(14)16-13(17-15)5-12-21-16/h2-5,7,12H,1,6,8-11H2

>  <InChI Key>
MSVKSHZVXNPCBB-UHFFFAOYSA-N

