
 CHEMBL176797

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.4671    4.4566    0.6112 C   0  0  0  0  0
    3.6557    5.6978    0.8731 C   0  0  0  0  0
    2.2754    5.6893    1.2207 C   0  0  0  0  0
    1.2802    4.6569    1.4063 C   0  0  0  0  0
    0.0994    5.2976    1.7414 C   0  0  0  0  0
    0.3225    6.6426    1.7455 N   0  0  0  0  0
    1.6356    6.9187    1.4382 C   0  0  0  0  0
    2.2820    8.1663    1.3495 C   0  0  0  0  0
    3.6424    8.1397    1.0173 C   0  0  0  0  0
    4.3129    6.9418    0.7945 C   0  0  0  0  0
    1.6037    9.4902    1.5547 C   0  0  0  0  0
    1.4396    3.2039    1.3301 C   0  0  0  0  0
    2.4374    2.6263    1.7516 O   0  0  0  0  0
    0.3399    2.3745    0.7520 C   0  0  0  0  0
    0.1935    1.0564    1.1998 C   0  0  0  0  0
   -0.8192    0.2412    0.6856 C   0  0  0  0  0
   -1.7063    0.7269   -0.2854 C   0  0  0  0  0
   -1.5354    2.0395   -0.7509 C   0  0  0  0  0
   -0.5158    2.8539   -0.2458 C   0  0  0  0  0
   -2.8172   -0.1461   -0.8209 C   0  0  0  0  0
   -4.0657    0.0388   -0.0929 N   0  0  0  0  0
   -4.4980   -0.6912    0.9980 C   0  0  0  0  0
   -5.6863   -0.2829    1.3950 N   0  0  0  0  0
   -6.0569    0.7118    0.5267 C   0  0  0  0  0
   -5.0688    0.9250   -0.4311 C   0  0  0  0  0
   -5.2249    1.8695   -1.4471 C   0  0  0  0  0
   -6.4199    2.5779   -1.4108 C   0  0  0  0  0
   -7.3989    2.4103   -0.4936 N   0  0  0  0  0
   -7.2269    1.4756    0.4785 C   0  0  0  0  0
   -3.7338   -1.7911    1.6397 C   0  0  0  0  0
    3.9275    3.7789   -0.0566 H   0  0  0  0  0
    4.6930    3.9515    1.5549 H   0  0  0  0  0
    5.4172    4.6945    0.1204 H   0  0  0  0  0
   -0.8778    4.9066    1.9949 H   0  0  0  0  0
   -0.3702    7.3444    1.9659 H   0  0  0  0  0
    4.1963    9.0732    0.9329 H   0  0  0  0  0
    5.3727    6.9784    0.5479 H   0  0  0  0  0
    2.2128   10.1362    2.1957 H   0  0  0  0  0
    0.6282    9.3769    2.0360 H   0  0  0  0  0
    1.4562    9.9851    0.5895 H   0  0  0  0  0
    0.8691    0.6593    1.9561 H   0  0  0  0  0
   -0.8989   -0.7790    1.0534 H   0  0  0  0  0
   -2.1891    2.4446   -1.5197 H   0  0  0  0  0
   -0.3980    3.8571   -0.6489 H   0  0  0  0  0
   -2.5406   -1.2048   -0.7748 H   0  0  0  0  0
   -3.0027    0.0720   -1.8792 H   0  0  0  0  0
   -4.4849    2.0482   -2.2141 H   0  0  0  0  0
   -6.6299    3.3377   -2.1602 H   0  0  0  0  0
   -8.0295    1.3526    1.1942 H   0  0  0  0  0
   -3.4034   -2.5300    0.9044 H   0  0  0  0  0
   -4.3626   -2.3118    2.3697 H   0  0  0  0  0
   -2.8652   -1.3992    2.1741 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
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 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
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 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL176797

>  <PubChem CID>
10596801

>  <Formula>
C25H22N4O

>  <Molecular Weight>
394.478000

>  <IUPAC Name>
(4,7-dimethyl-1H-indol-3-yl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methanone

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C2C(=CNC2=C(C=C1)C)C(=O)C3=CC=C(C=C3)CN4C(=NC5=C4C=CN=C5)C

>  <Isomeric SMILES>
CC1=C2C(=CNC2=C(C=C1)C)C(=O)C3=CC=C(C=C3)CN4C(=NC5=C4C=CN=C5)C

>  <InChI Std. ID>
InChI=1S/C25H22N4O/c1-15-4-5-16(2)24-23(15)20(12-27-24)25(30)19-8-6-18(7-9-19)14-29-17(3)28-21-13-26-11-10-22(21)29/h4-13,27H,14H2,1-3H3

>  <InChI Key>
CMTYASCSOPLSAO-UHFFFAOYSA-N

