9953906
  -OEChem-04242421252D

 52 56  0     0  0  0  0  0  0999 V2000
    5.6103   -5.0821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    4.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6103    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -4.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    4.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    3.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    2.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    3.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    5.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499    4.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570    4.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926    4.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -3.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    2.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -5.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -2.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -3.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 17  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9953906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74QAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFgB/gAAHwAYAAAADAjhnw498N9IFACiAzZnZACShCsxkqAd2CA4dJiKaOLA2dGXpAhoiALYyCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-morpholino-pyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[(2-fluorophenyl)methyl]-3-pyrazolo[3,4-b]pyridinyl]-5-(4-morpholinyl)pyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_NAME>
2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-morpholin-4-yl-pyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-amino-2-[1-(2-fluorobenzyl)pyrazolo[3,4-b]pyridin-3-yl]-5-morpholino-pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AQYFUZRYBJBAGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
420.18223549

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21FN8O

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=C(N=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=C(N=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F)N

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.18223549

> <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>
10  21  8
10  26  8
15  16  8
15  17  8
18  19  8
19  21  8
19  24  8
23  27  8
23  28  8
24  25  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
4  21  8
4  5  8
5  18  8
6  16  8
6  20  8
7  17  8
7  20  8

$$$$