BIP
  Mrv0541 02231216562D          

 14 14  0  0  0  0            999 V2000
    1.5808    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    0.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.7060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    0.7060    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03441

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CI)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
CRYXPGIJLMKFPX-VIFPVBQESA-N

> <FORMULA>
C10H11IO2

> <MOLECULAR_WEIGHT>
290.0976

> <EXACT_MASS>
289.980373016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994296942970934

> <JCHEM_AVERAGE_POLARIZABILITY>
22.859800959055878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzyl-3-iodopropanoic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2881427349999997

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.756355465710525

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.59900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03441

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Benzyl-3-Iodopropanoic Acid

$$$$