243
  Mrv1902 02211900102D          

 15 15  0  0  1  0            999 V2000
    4.5080   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    0.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02251

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-7-4-3-5-8(2)11(7)12-9(13)6-10(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
YOCGFEUPNGOSJI-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.229

> <EXACT_MASS>
207.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.1981401471967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,6-dimethylphenyl)carbamoyl]acetic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
2.1300274079999997

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.60332979605949

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3203519333945595

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1740209169132525

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
57.3475

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02251

> <NAME>
CVT-2537

> <UNII>
J7KKT84Z1Z

$$$$