54674461
  -OEChem-01212115303D

 47 50  0     0  0  0  0  0  0999 V2000
    1.1997   -5.0702    0.8056 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238   -0.2097   -0.0531 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2092    1.1752    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831   -0.3923   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -0.1294   -0.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    0.5580   -0.8976 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -2.3358   -0.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.9301    0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.2969   -0.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    1.0732    0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.5152    1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    2.9266   -0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -1.5956   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.4229   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    0.5275   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -0.3387   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.4270   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.0296   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -2.8540    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -3.8438    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    1.0000    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.6878   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -3.5354   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    0.7162    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -0.5511    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.6077   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.8339    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    3.5218    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    3.0949    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138    0.5246   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4822    0.7234   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    1.1092   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.2377   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -3.0787    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    3.0367   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -4.2971   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    1.5012    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    4.5040    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    3.7442    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    2.0117    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -2.4354    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -1.1906    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    3.5582   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    3.0688   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2578    1.3257    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357   -0.3261    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5510    0.8613   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 23  2  0  0  0  0
  8 18  1  0  0  0  0
  8 25  2  0  0  0  0
  9 18  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 10 40  1  0  0  0  0
 11 25  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 26  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 29  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  2  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15456

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QZFHIXARHDBPBY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC(=O)NC1=C(N)N=C(N=C1N)C1=NN(CC2=CC=CC=C2F)C2=C1C=C(F)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)

> <INCHI_KEY>
QZFHIXARHDBPBY-UHFFFAOYSA-N

> <FORMULA>
C19H16F2N8O2

> <MOLECULAR_WEIGHT>
426.388

> <EXACT_MASS>
426.136428113

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003327468151204638

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68765677320816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate

> <JCHEM_LOGP>
2.9918569329999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841771420446504

> <JCHEM_PKA_STRONGEST_BASIC>
3.5254815885437205

> <JCHEM_POLAR_SURFACE_AREA>
146.85999999999999

> <JCHEM_REFRACTIVITY>
132.34799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$