59643077
  -OEChem-04242422162D

 46 49  0     0  0  0  0  0  0999 V2000
    9.5160   -1.5547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -2.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    3.5602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   -3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    1.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -2.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158   -3.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -4.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    3.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59643077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAYAAAADAzBnww/8N9uEACoA7Z3ZACCgCk3AqAN+CG4ZNiIKPLA3fGEJQhogALIyacYicCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazino)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazinyl)-6-pyrrolo[2,3-d]pyrimidinyl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazinyl)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
[7-(2,6-difluorophenyl)-2-(2,2-dimethylhydrazinyl)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-[2,6-bis(fluoranyl)phenyl]-2-(2,2-dimethylhydrazinyl)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(2,6-difluorophenyl)-2-(N',N'-dimethylhydrazino)pyrrolo[2,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16F3N5O/c1-28(2)27-21-25-11-13-10-17(19(30)12-6-8-14(22)9-7-12)29(20(13)26-21)18-15(23)4-3-5-16(18)24/h3-11H,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QXOIAQBWNWWSOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
411.13069464

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
411.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)NC1=NC=C2C=C(N(C2=N1)C3=C(C=CC=C3F)F)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)NC1=NC=C2C=C(N(C2=N1)C3=C(C=CC=C3F)F)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.13069464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
11  12  8
12  13  8
12  16  8
14  17  8
14  18  8
17  21  8
18  22  8
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
5  10  8
5  11  8
6  11  8
6  19  8
7  16  8
7  19  8

$$$$