11406590
  -OEChem-09181800433D

 46 49  0     0  0  0  0  0  0999 V2000
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   -1.6816    2.9839    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -0.6109   -0.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.6045   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    1.8475    0.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.3092   -1.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    0.2582   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404   -0.1074    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    0.1581   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -1.3864    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -1.1431   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -0.4307   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863    0.7736   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -0.0743   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.1029   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.1211   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    2.0717    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.1282   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    2.7236    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.3474    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -0.2322   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.0931    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -1.2591   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -1.1199    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -1.7029    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816    1.2992   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.2002    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    0.7123    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107    0.9939   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    0.2558   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -2.2656    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -1.5393    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635   -1.1242   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   -2.0152   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1679   -1.8144   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.5639   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    3.1984    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    2.1335    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C(OC2=CC=C(F)C=C2F)=CC2=C1N=C(NC1CCOCC1)N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)

> <INCHI_KEY>
KKKRKRMVJRHDMG-UHFFFAOYSA-N

> <FORMULA>
C19H18F2N4O3

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.134696872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.468914342602716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-difluorophenoxy)-8-methyl-2-[(oxan-4-yl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.087337855333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.76851287122864

> <JCHEM_PKA_STRONGEST_BASIC>
2.5600306332071323

> <JCHEM_POLAR_SURFACE_AREA>
76.58

> <JCHEM_REFRACTIVITY>
100.64829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$