ISA
  Mrv0541 02231216182D          

 14 14  0  0  0  0            999 V2000
    2.3669    1.6869    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2234   -1.2006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -2.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -0.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.4961    0.0000 H   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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02570

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
MXQYDIIKDPMYMF-QMMMGPOBSA-N

> <FORMULA>
C9H9IO2S

> <MOLECULAR_WEIGHT>
308.136

> <EXACT_MASS>
307.936793642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0018277942622478

> <JCHEM_AVERAGE_POLARIZABILITY>
24.210255356161355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.157254795333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.69023197168995

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319614304679082

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.94830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02570

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PD150606

$$$$