42300
  -OEChem-10051720133D

 16 16  0     0  0  0  0  0  0999 V2000
    3.1058   -1.5886   -0.0824 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.9093   -0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -0.0165    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -0.5821    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.8612    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    1.3579    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.3312   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.8878   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.0432   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -1.4866    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    0.1376    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -1.9319    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    2.0262    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    2.9579   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    1.4771   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -1.2731   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=CC=CC(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

> <INCHI_KEY>
QGCCNWSXJHGUNL-UHFFFAOYSA-N

> <FORMULA>
C7H7IO

> <MOLECULAR_WEIGHT>
234.0344

> <EXACT_MASS>
233.954158266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1506258185598207e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.328626435189054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-iodophenyl)methanol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.1348405269999997

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.93349184716362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8278906660506333

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.2364

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$