10894
  -OEChem-10051720073D

 13 13  0     0  0  0  0  0  0999 V2000
   -3.3829   -0.0001    0.0002 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    0.0000    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.2081   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -2.1522    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    2.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -2.1606   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    2.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.9202    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHI_KEY>
VSMDINRNYYEDRN-UHFFFAOYSA-N

> <FORMULA>
C6H5IO

> <MOLECULAR_WEIGHT>
220.0078

> <EXACT_MASS>
219.938508202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007882299330415881

> <JCHEM_AVERAGE_POLARIZABILITY>
15.223495518862748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodophenol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5986249726666664

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099910274899514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.263226837484601

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.40140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$