338947
  -OEChem-05231312002D

 36 38  0     0  0  0  0  0  0999 V2000
    8.1424    1.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    2.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    3.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    3.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
338947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAAIAAAADAjBHwQ/sN4IEACiAzZnZACShCshgKAd2CA4RJiIKOLA2dGEpAhoiALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,6-dimethyl-5-(2-phenylethyl)pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
1,6-dimethyl-5-(2-phenylethyl)pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_NAME>
1,6-dimethyl-5-(2-phenylethyl)pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,6-dimethyl-5-(2-phenylethyl)pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,6-dimethyl-5-phenethyl-pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3/c1-12-14(9-8-13-6-4-3-5-7-13)10-15-11-17-19(2)16(15)18-12/h3-7,10-11H,8-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZCRWRIIOKBRMDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
251.142248

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3

> <PUBCHEM_MOLECULAR_WEIGHT>
251.32628

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C2C=NN(C2=N1)C)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C2C=NN(C2=N1)C)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.142248

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  10  8
1  3  8
11  14  8
11  15  8
14  17  8
15  18  8
17  19  8
18  19  8
2  10  8
2  8  8
3  12  8
5  8  8
5  9  8
7  10  8
7  12  8
7  9  8

$$$$