Mrv1718009181800432D          

 28 31  0  0  0  0            999 V2000
   -2.4844    1.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    2.4596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.0303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8  9  1  0  0  0  0
 11 21  1  0  0  0  0
  9 10  2  0  0  0  0
 21 22  2  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
  9 11  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  8 12  2  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
  7 13  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06518

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06518

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
R-1487

> <SALTS>
R-1487 hydrochloride

$$$$