661007
  -OEChem-05102422132D

 43 46  0     0  0  0  0  0  0999 V2000
    5.5443   -1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -1.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -4.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -2.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -3.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976   -5.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -5.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   -4.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  2  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
661007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHAAYAAAADAjBGwQ/8N7IEACiAjZnZACShCsxgqAd2KA4ZJiIKOLA2dGEpAhoiALIyCcQgEAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dimethylphenyl)-N-(3-pyridylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dimethylphenyl)-N-(3-pyridinylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dimethylphenyl)-<I>N</I>-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-(3-pyridylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N6/c1-13-5-6-17(14(2)8-13)25-19-16(11-24-25)18(22-12-23-19)21-10-15-4-3-7-20-9-15/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LNLPPLUFMNGGSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
330.15929460

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N6

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NCC4=CN=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NCC4=CN=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.15929460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  2  8
1  8  8
10  14  8
12  16  8
14  15  8
15  16  8
19  22  8
19  23  8
2  13  8
22  24  8
24  25  8
4  21  8
4  8  8
5  11  8
5  21  8
6  23  8
6  25  8
7  10  8
7  12  8
8  9  8
9  11  8
9  13  8

$$$$