69393923
  -OEChem-05132423112D

 51 55  0     0  0  0  0  0  0999 V2000
    4.3958   -2.6970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    0.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9879   -1.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4043   -2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4043   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9879   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532   -3.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416   -2.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890   -2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9879   -2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6079   -1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9879   -1.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    2.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 25  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  2  0  0  0  0
 18 27  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 29  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69393923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/AAAHwAYAAAADAjBngw/8PfrEACqAzd3dACShCk1gqAZ+SE4ZNiIKPLA3dGEpQhongLIyacciICOiAAAQAQSAAAQAACACCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoro-pyrimidin-2-yl]amino]-2-methyl-isoindolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoro-2-pyrimidinyl]amino]-2-methyl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[4-[ethyl(1<I>H</I>-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methyl-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoro-pyrimidin-2-yl]amino]-2-methyl-isoindolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN7O/c1-3-30(19-6-4-5-18-16(19)10-25-28-18)20-17(23)11-24-22(27-20)26-14-8-7-13-12-29(2)21(31)15(13)9-14/h4-11H,3,12H2,1-2H3,(H,25,28)(H,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XOZYIPBDDNBUEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
417.17133645

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN7O

> <PUBCHEM_MOLECULAR_WEIGHT>
417.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1=CC=CC2=C1C=NN2)C3=NC(=NC=C3F)NC4=CC5=C(CN(C5=O)C)C=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C1=CC=CC2=C1C=NN2)C3=NC(=NC=C3F)NC4=CC5=C(CN(C5=O)C)C=C4

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.17133645

> <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  12  8
10  15  8
12  14  8
14  16  8
15  19  8
16  19  8
17  18  8
17  24  8
18  23  8
18  27  8
22  30  8
23  26  8
24  28  8
26  28  8
30  31  8
6  23  8
6  8  8
7  22  8
7  25  8
8  27  8
9  25  8
9  31  8

$$$$