71768271
  -OEChem-04182423512D

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    5.5443    2.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6279   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -0.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479    0.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -0.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 19 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71768271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHAAQAAAADQjBHwQ/8LbJkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-isopropylphenyl)-N-(2-pyridylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-propan-2-ylphenyl)-N-(2-pyridinylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-propan-2-ylphenyl)-<I>N</I>-(pyridin-2-ylmethyl)-1<I>H</I>-imidazo[4,5-c]pyridin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(3-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-1H-imidazo[4,5-c]pyridin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-m-cumenyl-1H-imidazo[4,5-c]pyridin-4-yl)-(2-pyridylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N5/c1-14(2)15-6-5-7-16(12-15)20-25-18-9-11-23-21(19(18)26-20)24-13-17-8-3-4-10-22-17/h3-12,14H,13H2,1-2H3,(H,23,24)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SFHNKXOSHPKBEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
343.17969569

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N5

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC(=C1)C2=NC3=C(N2)C=CN=C3NCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=CC(=C1)C2=NC3=C(N2)C=CN=C3NCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.17969569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  12  8
1  9  8
11  12  8
11  17  8
12  19  8
15  18  8
16  18  8
19  21  8
2  11  8
2  9  8
22  23  8
23  24  8
24  26  8
25  26  8
4  17  8
4  21  8
5  22  8
5  25  8
7  10  8
7  15  8
8  10  8
8  16  8

$$$$