
 CHEMBL3617636

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.8015   -0.1225    0.4814 C   0  0  0  0  0
    2.2335    0.1586    0.0325 C   0  0  0  0  0
    3.1584   -1.0470    0.2391 C   0  0  0  0  0
    3.5762   -1.2771    1.6395 N   0  0  0  0  0
    3.8794   -0.1579    2.4600 C   0  0  0  0  0
    4.4219   -0.2126    3.5595 O   0  0  0  0  0
    3.5409    1.1242    1.8866 C   0  0  0  0  0
    3.8464    2.4114    2.2815 C   0  0  0  0  0
    3.3098    3.2528    1.2731 C   0  0  0  0  0
    2.6657    2.5388    0.3336 N   0  0  0  0  0
    2.7998    1.2738    0.7588 N   0  0  0  0  0
    3.4405    4.7425    1.1640 C   0  0  0  0  0
    2.3908    5.4058    1.8774 O   0  0  0  0  0
    2.4552    6.7779    1.7555 C   0  0  0  0  0
    3.5067    7.3513    1.1290 N   0  0  0  0  0
    3.5023    8.7049    1.0543 C   0  0  0  0  0
    2.4998    9.5053    1.5810 C   0  0  0  0  0
    1.4341    8.8887    2.2256 C   0  0  0  0  0
    1.4102    7.4974    2.3170 C   0  0  0  0  0
    2.5710   11.2136    1.4432 Cl  0  0  0  0  0
    3.9459   -2.6193    2.0288 C   0  0  0  0  0
    4.0716   -2.9917    3.3739 C   0  0  0  0  0
    4.4492   -4.2878    3.7433 C   0  0  0  0  0
    4.6921   -5.2524    2.7716 C   0  0  0  0  0
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    4.8312   -5.9645    0.3718 C   0  0  0  0  0
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    0.1650    0.7549    0.3207 H   0  0  0  0  0
    0.7498   -0.3754    1.5460 H   0  0  0  0  0
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    2.6378   -1.9288   -0.1498 H   0  0  0  0  0
    4.0806   -0.9022   -0.3392 H   0  0  0  0  0
    4.4197    2.6973    3.1535 H   0  0  0  0  0
    3.4126    5.0212    0.1020 H   0  0  0  0  0
    4.4140    5.0308    1.5829 H   0  0  0  0  0
    4.3567    9.1375    0.5414 H   0  0  0  0  0
    0.6275    9.4760    2.6540 H   0  0  0  0  0
    0.5934    6.9836    2.8121 H   0  0  0  0  0
    3.8639   -2.2931    4.1800 H   0  0  0  0  0
    4.5530   -4.5378    4.7966 H   0  0  0  0  0
    4.9922   -6.2531    3.0730 H   0  0  0  0  0
    4.1486   -3.3935    0.0033 H   0  0  0  0  0
    4.4807   -5.6395   -0.6133 H   0  0  0  0  0
    4.3130   -6.8989    0.6114 H   0  0  0  0  0
    5.9069   -6.1553    0.3091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  2 11  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  5  1  0  0  0
  4 21  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3617636

>  <PubChem CID>
122190413

>  <Formula>
C20H19ClN4O2

>  <Molecular Weight>
382.848000

>  <IUPAC Name>
(7R)-2-[(5-chloropyridin-2-yl)oxymethyl]-7-methyl-5-(3-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(C(=O)C2=CC(=NN12)COC3=NC=C(C=C3)Cl)C4=CC=CC(=C4)C

>  <Isomeric SMILES>
C[C@@H]1CN(C(=O)C2=CC(=NN12)COC3=NC=C(C=C3)Cl)C4=CC=CC(=C4)C

>  <InChI Std. ID>
InChI=1S/C20H19ClN4O2/c1-13-4-3-5-17(8-13)24-11-14(2)25-18(20(24)26)9-16(23-25)12-27-19-7-6-15(21)10-22-19/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1

>  <InChI Key>
ASPTVCAIZUMSQD-CQSZACIVSA-N

