67948092
  -OEChem-05132404022D

 51 54  0     0  0  0  0  0  0999 V2000
    5.2531    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    1.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    4.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    3.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    4.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2092    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    1.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    0.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -0.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    2.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -3.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8918    2.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    5.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266    3.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842    2.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    4.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    5.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 30  3  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67948092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADAzBnwQ/0LfMEAC4B7Z3ZACCgC01EqAJ2KG4dNiI6PLA3fGUJQhogALIya8YiYCeiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxo-ethyl]amino]methyl]phenyl]acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[[[2-[4-(2-methyl-1-imidazo[4,5-c]pyridinyl)phenyl]-2-oxoethyl]amino]methyl]phenyl]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxoethyl]amino]methyl]phenyl]acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxoethyl]amino]methyl]phenyl]acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2-oxidanylidene-ethyl]amino]methyl]phenyl]ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[[[2-keto-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]amino]methyl]phenyl]acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N5O/c1-17-28-22-15-26-13-11-23(22)29(17)21-8-6-19(7-9-21)24(30)16-27-14-20-5-3-2-4-18(20)10-12-25/h2-9,11,13,15,27H,10,14,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JTTZMNHSOZKMLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
395.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CNCC4=CC=CC=C4CC#N)C=CN=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CNCC4=CC=CC=C4CC#N)C=CN=C2

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  23  8
11  17  8
11  18  8
13  20  8
13  24  8
14  17  8
15  18  8
2  8  8
2  9  8
20  25  8
21  27  8
24  28  8
25  29  8
28  29  8
4  10  8
4  9  8
5  23  8
5  27  8
7  14  8
7  15  8
8  10  8
8  21  8

$$$$