
 CHEMBL49932

 50 55  0  0  0  0  0  0  0  0999 V2000
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    0.9135    0.4836    1.1976 C   0  0  0  0  0
    1.2726   -0.3505    2.4122 C   0  0  0  0  0
    0.4447   -0.2884    3.5488 C   0  0  0  0  0
    0.8168   -0.9972    4.6712 C   0  0  0  0  0
    1.9625   -1.7541    4.7021 C   0  0  0  0  0
    2.8032   -1.8391    3.6142 C   0  0  0  0  0
    2.4590   -1.1180    2.4650 C   0  0  0  0  0
    2.1472   -2.3652    5.9028 O   0  0  0  0  0
    1.0015   -1.8797    6.6331 C   0  0  0  0  0
    0.1380   -1.0307    5.8491 O   0  0  0  0  0
   -2.7815   -0.0113   -1.6902 C   0  0  0  0  0
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   -5.6083    0.3646   -1.9277 C   0  0  0  0  0
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   -3.8748    1.7167   -4.7776 C   0  0  0  0  0
   -5.0440    1.5058   -4.0812 C   0  0  0  0  0
    1.3104    0.4389   -2.1402 H   0  0  0  0  0
    1.4079    1.7925   -1.0417 H   0  0  0  0  0
   -0.7331    1.6897   -2.3011 H   0  0  0  0  0
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    3.1166   -1.1548    1.5979 H   0  0  0  0  0
    0.4202   -2.7384    6.9880 H   0  0  0  0  0
    1.3548   -1.3119    7.5020 H   0  0  0  0  0
   -8.7710    0.2408   -1.1323 H   0  0  0  0  0
   -7.8387   -0.9752    0.8408 H   0  0  0  0  0
   -5.3675   -1.3130    0.9832 H   0  0  0  0  0
   -1.7742    1.1384   -4.2800 H   0  0  0  0  0
   -3.7934    2.2030   -5.7414 H   0  0  0  0  0
   -6.0716    1.7537   -4.3133 H   0  0  0  0  0
  1  6  1  0  0  0
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  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
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  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL49932

>  <PubChem CID>
10548259

>  <Formula>
C22H21N5O2

>  <Molecular Weight>
387.443000

>  <IUPAC Name>


>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC5=C(N=CC=C5)N6C4=CC=C6

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC5=C(N=CC=C5)N6C4=CC=C6

>  <InChI Std. ID>
InChI=1S/C22H21N5O2/c1-3-17-21(23-7-1)27-8-2-4-18(27)22(24-17)26-11-9-25(10-12-26)14-16-5-6-19-20(13-16)29-15-28-19/h1-8,13H,9-12,14-15H2

>  <InChI Key>
AZJGEHAZLNOBGW-UHFFFAOYSA-N

