67946261
  -OEChem-05092416572D

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    4.3211    0.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5030    0.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4892    2.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6400   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3022    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -3.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -3.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881    2.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9156   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484   -1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092    2.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449    3.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  4 23  1  0  0  0  0
  5 26  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67946261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/AAAHgAQAAAADCzBnwQ/0LfMEACoA7Z3ZACCgC01EqAJ2KG4dNiIaPLA3fGUJQhogALIyacYicCeiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isoindolin-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydro-1H-isoindol-1-yl-[4-(2-methyl-1-imidazo[4,5-c]pyridinyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydro-1<I>H</I>-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
2,3-dihydro-1H-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydro-1H-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isoindolin-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O/c1-14-25-19-13-23-11-10-20(19)26(14)17-8-6-15(7-9-17)22(27)21-18-5-3-2-4-16(18)12-24-21/h2-11,13,21,24H,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IWWLSJCIDCTVPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
354.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)C4C5=CC=CC=C5CN4)C=CN=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)C4C5=CC=CC=C5CN4)C=CN=C2

> <PUBCHEM_CACTVS_TPSA>
59.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.14806121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  17  8
12  18  8
13  16  8
14  20  8
14  21  8
15  16  8
17  20  8
18  21  8
19  23  8
19  24  8
23  26  8
24  27  8
3  19  8
3  22  8
4  22  8
4  23  8
5  26  8
5  27  8
6  10  3
7  11  8
7  8  8
8  13  8

$$$$