53239950
  -OEChem-04262421012D

 42 45  0     0  0  0  0  0  0999 V2000
    2.0000    5.3224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280   -4.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387   -5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489   -3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -4.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -5.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -5.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280   -5.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  2  3  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAYAAAADAzBmw4/9t5qFACiAjZnZACSjCsxoqAd2CAubJiMLuLE+duEtChuyBvI6CeQ0AMOAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-fluorophenyl)methyleneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(4-fluorobenzylidene)amino]-[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15FN6O/c1-27-16-4-2-3-15(9-16)26-19-17(11-24-26)18(21-12-22-19)25-23-10-13-5-7-14(20)8-6-13/h2-12H,1H3,(H,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RAOQCDVBADRLDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
362.12913729

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15FN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)NN=CC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)N2C3=NC=NC(=C3C=N2)NN=CC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.12913729

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8
3  4  8
3  9  8
4  12  8
5  19  8
5  9  8
7  13  8
7  19  8
8  21  1
9  10  8

$$$$