Mrv1909 07182220062D          

 15 16  0  0  0  0            999 V2000
    0.6529   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16841

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(OC2=CNC(=O)N=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)

> <INCHI_KEY>
HJQILFPVRNHTIG-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O2

> <MOLECULAR_WEIGHT>
202.213

> <EXACT_MASS>
202.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0028255888483880755

> <JCHEM_AVERAGE_POLARIZABILITY>
20.107543680921502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-methylphenoxy)-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.4240430979999998

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.54765903542203

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6933676428451816

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
56.34729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
raffinose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16841

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tolimidone

> <SYNONYMS>
Tolimidone

$$$$