67014668
  -OEChem-04182416092D

 54 58  0     0  0  0  0  0  0999 V2000
    4.7320   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4580   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9580   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    1.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0406    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3504    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3754   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0657   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5406   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8504   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0780   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 26  1  0  0  0  0
  2 54  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67014668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAGAAAAWAAAAA8WIAAAAAAAFgB/gAAHwAYCAAADQjhnw49sN7IEgCiAzZnZACShCsxgqAd2KA4ZJiIOOLA2dGE5AhqmALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-[2-(cyclopropylmethylamino)-4-pyrimidinyl]-6-(4-fluorophenyl)-2-pyrazolo[3,4-b]pyridinyl]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23FN6O/c24-18-6-4-16(5-7-18)21-19(12-17-14-30(10-1-11-31)29-22(17)28-21)20-8-9-25-23(27-20)26-13-15-2-3-15/h4-9,12,14-15,31H,1-3,10-11,13H2,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IZMWIVXESYPUOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
418.19173754

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23FN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CNC2=NC=CC(=N2)C3=CC4=CN(N=C4N=C3C5=CC=C(C=C5)F)CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CNC2=NC=CC(=N2)C3=CC4=CN(N=C4N=C3C5=CC=C(C=C5)F)CCCO

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.19173754

> <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>
14  19  8
15  17  8
15  18  8
16  18  8
16  20  8
16  23  8
19  21  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
4  13  8
4  14  8
5  13  8
5  21  8
6  23  8
6  8  8
7  17  8
7  20  8
8  20  8

$$$$