243
  Mrv1902 02211900022D          

 14 14  0  0  1  0            999 V2000
    5.9370    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02245

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

> <INCHI_KEY>
HSRJKNPTNIJEKV-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.2158

> <EXACT_MASS>
198.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.591929766068017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methoxyphenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.33746633066666665

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562404965443942

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62414456527859

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968617563618232

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
51.239200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02245

> <NAME>
CVT-2534

$$$$