62232045
  -OEChem-02201919103D

 28 28  0     0  0  0  0  0  0999 V2000
    1.2162    0.3619    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -0.5818   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    1.2436   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -0.6216   -0.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.2026   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    1.1586   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -1.1460   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    1.5763   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.7284    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    0.6328    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    2.1933   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -2.6112   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -0.3345    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -0.9699    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    0.0294   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -1.4672   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    2.6332   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -1.4497    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385    0.9580    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    2.4329    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.8858   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    3.1219   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -2.9269   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -2.8572    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -3.2051    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -1.6413    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.5586   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.0654   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02251

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YOCGFEUPNGOSJI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$