
 CHEMBL497218

 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.0180    0.3407    2.1659 C   0  0  0  0  0
   -1.7888   -1.0446    1.5157 C   0  0  0  0  0
   -1.2944   -0.9578    0.1168 N   0  0  0  0  0
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   -0.4182    1.3817    0.6544 C   0  0  0  0  0
   -0.8062    1.1813    2.0740 N   0  0  0  0  0
    0.2629    0.9485    2.9404 C   0  0  0  0  0
    1.5188    1.1886    2.4942 N   0  0  0  0  0
    2.5715    1.0166    3.3308 C   0  0  0  0  0
    2.4511    0.5891    4.6369 C   0  0  0  0  0
    1.1704    0.3390    5.1091 C   0  0  0  0  0
    0.0741    0.5347    4.2607 C   0  0  0  0  0
    3.6022    0.4231    5.4610 C   0  0  0  0  0
    4.5408    0.2851    6.1322 N   0  0  0  0  0
   -2.3473   -0.7780   -0.8119 C   0  0  0  0  0
   -2.6149    0.4615   -1.2716 N   0  0  0  0  0
   -3.6176    0.6861   -2.1630 N   0  0  0  0  0
   -4.3576   -0.3434   -2.6318 C   0  0  0  0  0
   -4.1380   -1.6652   -2.2042 C   0  0  0  0  0
   -4.8838   -2.7798   -2.6647 C   0  0  0  0  0
   -4.6264   -4.0745   -2.2114 C   0  0  0  0  0
   -3.6077   -4.2933   -1.2983 C   0  0  0  0  0
   -2.8518   -3.2151   -0.8397 C   0  0  0  0  0
   -3.1035   -1.8858   -1.2633 C   0  0  0  0  0
   -5.3799    0.0506   -3.6724 C   0  0  0  0  0
   -4.8720   -0.0323   -5.0978 C   0  0  0  0  0
   -5.4948   -0.8663   -6.0360 C   0  0  0  0  0
   -5.0282   -0.9233   -7.3533 C   0  0  0  0  0
   -3.9347   -0.1447   -7.7513 C   0  0  0  0  0
   -3.3125    0.6949   -6.8233 C   0  0  0  0  0
   -3.7816    0.7524   -5.5086 C   0  0  0  0  0
   -3.4761   -0.2381   -9.1582 C   0  0  0  0  0
   -3.9698   -0.9375  -10.0236 O   0  0  0  0  0
   -2.4180    0.5506   -9.4176 O   0  0  0  0  0
   -2.8307    0.8564    1.6378 H   0  0  0  0  0
   -2.3746    0.2256    3.1935 H   0  0  0  0  0
   -2.7128   -1.6315    1.5832 H   0  0  0  0  0
   -1.0365   -1.5936    2.0955 H   0  0  0  0  0
    0.7178   -0.4481    0.3718 H   0  0  0  0  0
    0.0423    0.1790   -1.1148 H   0  0  0  0  0
    0.4592    2.0305    0.5440 H   0  0  0  0  0
   -1.2291    1.9292    0.1616 H   0  0  0  0  0
    3.5390    1.2501    2.8925 H   0  0  0  0  0
    1.0063    0.0082    6.1320 H   0  0  0  0  0
   -0.9177    0.3767    4.6672 H   0  0  0  0  0
   -5.6805   -2.6579   -3.3937 H   0  0  0  0  0
   -5.2154   -4.9096   -2.5821 H   0  0  0  0  0
   -3.3899   -5.2992   -0.9490 H   0  0  0  0  0
   -2.0386   -3.4170   -0.1440 H   0  0  0  0  0
   -5.6904    1.0889   -3.4903 H   0  0  0  0  0
   -6.2981   -0.5344   -3.5458 H   0  0  0  0  0
   -6.3504   -1.4764   -5.7553 H   0  0  0  0  0
   -5.5228   -1.5762   -8.0703 H   0  0  0  0  0
   -2.4629    1.3104   -7.1091 H   0  0  0  0  0
   -3.2841    1.4167   -4.8024 H   0  0  0  0  0
   -2.2274    0.3865  -10.3646 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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 34 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL497218

>  <PubChem CID>
44186114

>  <Formula>
C26H22N6O2

>  <Molecular Weight>
450.502000

>  <IUPAC Name>
4-[[4-[4-(5-cyanopyridin-2-yl)piperazin-1-yl]phthalazin-1-yl]methyl]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1C2=NC=C(C=C2)C#N)C3=NN=C(C4=CC=CC=C43)CC5=CC=C(C=C5)C(=O)O

>  <Isomeric SMILES>
C1CN(CCN1C2=NC=C(C=C2)C#N)C3=NN=C(C4=CC=CC=C43)CC5=CC=C(C=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H22N6O2/c27-16-19-7-10-24(28-17-19)31-11-13-32(14-12-31)25-22-4-2-1-3-21(22)23(29-30-25)15-18-5-8-20(9-6-18)26(33)34/h1-10,17H,11-15H2,(H,33,34)

>  <InChI Key>
AOFZFQXTMXXBDW-UHFFFAOYSA-N

