34C
  Mrv0541 02231216272D          

 15 15  0  0  0  0            999 V2000
    2.2834    0.2792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    1.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -2.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02773

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=CC=C(CC(O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)

> <INCHI_KEY>
QEJHPAGTOOIBFT-UHFFFAOYSA-N

> <FORMULA>
C11H13ClO3

> <MOLECULAR_WEIGHT>
228.672

> <EXACT_MASS>
228.055321989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995087193014176

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12490887498779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chloro-4-propoxyphenyl)acetic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.936697865666667

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6915431163961228

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894185808744882

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.90620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02773

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid

$$$$