
 CHEMBL3421991

 48 52  0  0  0  0  0  0  0  0999 V2000
   -0.3893    0.3237    2.0206 C   0  0  0  0  0
    0.4062    1.4928    1.4348 C   0  0  0  0  0
    1.8315    1.2601    1.5663 N   0  0  0  0  0
    2.3726    0.0253    1.8343 C   0  0  0  0  0
    3.6799    0.1312    1.8852 N   0  0  0  0  0
    3.9993    1.4376    1.6138 N   0  0  0  0  0
    2.8853    2.1251    1.4006 C   0  0  0  0  0
    2.8256    3.5444    1.0476 C   0  0  0  0  0
    3.9962    4.2847    0.8986 C   0  0  0  0  0
    3.9048    5.6341    0.5679 C   0  0  0  0  0
    2.6515    6.2048    0.3923 C   0  0  0  0  0
    1.5376    5.3984    0.5554 C   0  0  0  0  0
    1.5941    4.0855    0.8770 N   0  0  0  0  0
    1.5495   -1.1985    2.0481 C   0  0  0  0  0
    0.1750   -0.9571    1.5913 N   0  0  0  0  0
   -0.4091   -1.6030    0.5019 C   0  0  0  0  0
   -1.3424   -1.1125   -0.1316 O   0  0  0  0  0
    0.0940   -2.9332    0.0819 C   0  0  0  0  0
    0.3411   -3.9480    1.0104 C   0  0  0  0  0
    0.8279   -5.1868    0.5771 C   0  0  0  0  0
    1.0556   -5.4484   -0.7867 C   0  0  0  0  0
    0.7545   -4.4270   -1.7060 C   0  0  0  0  0
    0.2711   -3.1848   -1.2798 C   0  0  0  0  0
    1.5930   -6.7510   -1.2356 C   0  0  0  0  0
    1.0640   -7.4143   -2.3580 C   0  0  0  0  0
    1.5760   -8.6455   -2.7830 C   0  0  0  0  0
    2.6250   -9.2368   -2.0861 C   0  0  0  0  0
    3.1683   -8.6055   -0.9728 C   0  0  0  0  0
    2.6574   -7.3719   -0.5546 C   0  0  0  0  0
    3.2516  -10.7531   -2.6032 Cl  0  0  0  0  0
   -0.3468    0.3452    3.1169 H   0  0  0  0  0
   -1.4438    0.4052    1.7367 H   0  0  0  0  0
    0.1430    2.4089    1.9705 H   0  0  0  0  0
    0.2024    1.6087    0.3651 H   0  0  0  0  0
    4.9676    3.8189    1.0392 H   0  0  0  0  0
    4.8055    6.2291    0.4473 H   0  0  0  0  0
    2.5453    7.2527    0.1351 H   0  0  0  0  0
    0.5366    5.8010    0.4274 H   0  0  0  0  0
    2.0219   -2.0306    1.5227 H   0  0  0  0  0
    1.5064   -1.4330    3.1159 H   0  0  0  0  0
    0.1565   -3.7874    2.0693 H   0  0  0  0  0
    1.0162   -5.9586    1.3208 H   0  0  0  0  0
    0.9081   -4.5828   -2.7724 H   0  0  0  0  0
    0.0419   -2.4136   -2.0123 H   0  0  0  0  0
    0.2330   -6.9806   -2.9110 H   0  0  0  0  0
    1.1479   -9.1350   -3.6542 H   0  0  0  0  0
    3.9901   -9.0609   -0.4269 H   0  0  0  0  0
    3.1133   -6.8894    0.3081 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 14  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
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  9 10  1  0  0  0
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 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3421991

>  <PubChem CID>
118735345

>  <Formula>
C23H18ClN5O

>  <Molecular Weight>
415.881000

>  <IUPAC Name>
[4-(4-chlorophenyl)phenyl]-(3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2C(=NN=C2C3=CC=CC=N3)CN1C(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CN2C(=NN=C2C3=CC=CC=N3)CN1C(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C23H18ClN5O/c24-19-10-8-17(9-11-19)16-4-6-18(7-5-16)23(30)28-13-14-29-21(15-28)26-27-22(29)20-3-1-2-12-25-20/h1-12H,13-15H2

>  <InChI Key>
AMXMHHADTVOXCR-UHFFFAOYSA-N

