Mrv1909 05201914332D          

 25 27  0  0  0  0            999 V2000
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14888

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(N(CC2CC2)C(=O)NC1=O)C(=O)C1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25)

> <INCHI_KEY>
UCOAKFIVSAVHLC-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.239514542049406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.6848089163333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.933378124768197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.64320826516312

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
97.5195

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14888

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
IQP-0528

$$$$