3728
  -OEChem-10051722033D

 18 19  0     0  0  0  0  0  0999 V2000
    0.2829   -3.6768    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    0.3822    0.0007 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    2.3354   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    1.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.5734   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.7725   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    1.0297   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.8330    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.0041   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.3275   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.2162    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.4994    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -1.8358    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -2.1307   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    0.0344    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.3593    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.3479   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C2N=CC=CC2=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
UXZFQZANDVDGMM-UHFFFAOYSA-N

> <FORMULA>
C9H5I2NO

> <MOLECULAR_WEIGHT>
396.954

> <EXACT_MASS>
396.84605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
25.8989855828231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-diiodoquinolin-8-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.685224106333333

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.386587870521277

> <JCHEM_PKA_STRONGEST_BASIC>
3.3449309426391824

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
68.6852

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoquinol

> <JCHEM_VEBER_RULE>
1

$$$$