71543209
  -OEChem-04252421132D

 58 62  0     0  0  0  0  0  0999 V2000
    2.8660    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -0.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 44  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 48  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71543209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFgB/gAAHAAQAAAADAjBHwQ/8L/JkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-1-(3-phenyl-2-pyridyl)methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[7-(4-methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-1-(3-phenyl-2-pyridinyl)methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[7-(4-methylpiperazin-1-yl)-1<I>H</I>-imidazo[4,5-b]pyridin-2-yl]methyl]-1-(3-phenylpyridin-2-yl)methanamine

> <PUBCHEM_IUPAC_NAME>
N-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-1-(3-phenylpyridin-2-yl)methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-1-(3-phenylpyridin-2-yl)methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(4-methylpiperazino)-1H-imidazo[4,5-b]pyridin-2-yl]methyl-[(3-phenyl-2-pyridyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N7/c1-30-12-14-31(15-13-30)21-9-11-27-24-23(21)28-22(29-24)17-25-16-20-19(8-5-10-26-20)18-6-3-2-4-7-18/h2-11,25H,12-17H2,1H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XHASYXILOSVTHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
413.23279389

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N7

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C3C(=NC=C2)N=C(N3)CNCC4=C(C=CC=N4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C3C(=NC=C2)N=C(N3)CNCC4=C(C=CC=N4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.23279389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  13  8
12  15  8
13  16  8
15  19  8
21  22  8
22  24  8
23  27  8
23  28  8
24  25  8
25  26  8
27  29  8
28  30  8
29  31  8
3  13  8
3  17  8
30  31  8
4  16  8
4  17  8
5  16  8
5  19  8
7  21  8
7  26  8

$$$$