Mrv1572010231518172D          

 15 16  0  0  0  0            999 V2000
   -2.3312    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    0.5863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    1.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09245

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1)N1CC(CO)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3

> <INCHI_KEY>
MXUNKHLAEDCYJL-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.229

> <EXACT_MASS>
207.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.750061879351435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.405874892

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608044801547614

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7200269650467828

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
54.6952

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toloxatone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Toloxatone

> <SYNONYMS>
Toloxatone

> <INTERNATIONAL_BRANDS>
Humoryl

$$$$