DBA
  Mrv0541 02241213332D          

 13 13  0  0  0  0            999 V2000
    1.3991    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    2.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07634

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
MLBCURLNKYKBEQ-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998898032053775

> <JCHEM_AVERAGE_POLARIZABILITY>
18.840383159391052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dimethylphenoxy)acetic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.320400637333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04264781395432

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88334097669632

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.688199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2,6-Dimethylphenoxy)acetic acid

> <SYNONYMS>
(2,6-Xylyloxy) acetic acid

$$$$