
 CHEMBL330954

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.6622    1.6303   -1.3497 C   0  0  0  0  0
    2.1714    1.6543   -1.5331 C   0  0  0  0  0
    2.8973    1.4273   -0.2060 C   0  0  0  0  0
    4.3651    1.5169   -0.3669 N   0  0  0  0  0
    4.9938    0.2527   -0.8124 C   0  0  0  0  0
    5.5015    0.3547   -2.2541 C   0  0  0  0  0
    6.1364   -0.9494   -2.7109 C   0  0  0  0  0
    5.1129    2.7141   -0.1309 C   0  0  0  0  0
    6.4563    2.6958    0.0127 C   0  0  0  0  0
    7.1742    3.9833    0.2186 C   0  0  0  0  0
    6.6136    5.1521    0.2327 N   0  0  0  0  0
    5.2560    5.1814    0.0728 C   0  0  0  0  0
    4.3805    6.2494   -0.0145 C   0  0  0  0  0
    3.1025    5.6626   -0.1414 C   0  0  0  0  0
    3.1563    4.3272   -0.1264 N   0  0  0  0  0
    4.4856    4.0089   -0.0614 N   0  0  0  0  0
    1.7701    6.3280   -0.2558 C   0  0  0  0  0
    1.0522    6.2612    0.9761 O   0  0  0  0  0
    4.7850    7.6454    0.0246 C   0  0  0  0  0
    5.8373    8.1028   -0.7823 C   0  0  0  0  0
    6.2099    9.4499   -0.7714 C   0  0  0  0  0
    5.5290   10.3472    0.0475 C   0  0  0  0  0
    4.4835    9.9089    0.8569 C   0  0  0  0  0
    4.1139    8.5600    0.8478 C   0  0  0  0  0
    5.9814   12.0069    0.0555 Cl  0  0  0  0  0
    8.6706    3.9208    0.4025 C   0  0  0  0  0
    0.1612    1.8498   -2.2984 H   0  0  0  0  0
    0.3403    2.3759   -0.6148 H   0  0  0  0  0
    0.3267    0.6443   -1.0102 H   0  0  0  0  0
    2.4654    2.6075   -1.9828 H   0  0  0  0  0
    2.4493    0.8761   -2.2514 H   0  0  0  0  0
    2.6331    0.4317    0.1762 H   0  0  0  0  0
    2.5443    2.1062    0.5774 H   0  0  0  0  0
    4.2777   -0.5766   -0.7528 H   0  0  0  0  0
    5.8073   -0.0212   -0.1305 H   0  0  0  0  0
    6.2396    1.1578   -2.3522 H   0  0  0  0  0
    4.6764    0.6076   -2.9289 H   0  0  0  0  0
    6.9816   -1.2198   -2.0698 H   0  0  0  0  0
    6.5063   -0.8517   -3.7365 H   0  0  0  0  0
    5.4107   -1.7685   -2.6886 H   0  0  0  0  0
    7.0511    1.7961   -0.0125 H   0  0  0  0  0
    1.1649    5.8347   -1.0241 H   0  0  0  0  0
    1.8618    7.3791   -0.5421 H   0  0  0  0  0
    1.1487    5.3347    1.2677 H   0  0  0  0  0
    6.3769    7.4111   -1.4261 H   0  0  0  0  0
    7.0293    9.7858   -1.4017 H   0  0  0  0  0
    3.9542   10.6071    1.4986 H   0  0  0  0  0
    3.3022    8.2324    1.4954 H   0  0  0  0  0
    9.0251    2.8901    0.4828 H   0  0  0  0  0
    8.9461    4.4587    1.3147 H   0  0  0  0  0
    9.1568    4.3984   -0.4532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
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 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL330954

>  <PubChem CID>
44347356

>  <Formula>
C20H25ClN4O

>  <Molecular Weight>
372.897000

>  <IUPAC Name>
[3-(4-chlorophenyl)-7-(dipropylamino)-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]methanol

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC)C1=CC(=NC2=C(C(=NN12)CO)C3=CC=C(C=C3)Cl)C

>  <Isomeric SMILES>
CCCN(CCC)C1=CC(=NC2=C(C(=NN12)CO)C3=CC=C(C=C3)Cl)C

>  <InChI Std. ID>
InChI=1S/C20H25ClN4O/c1-4-10-24(11-5-2)18-12-14(3)22-20-19(17(13-26)23-25(18)20)15-6-8-16(21)9-7-15/h6-9,12,26H,4-5,10-11,13H2,1-3H3

>  <InChI Key>
AFEASZOEKJUDNB-UHFFFAOYSA-N

