21751
  -OEChem-10061700213D

 23 23  0     1  0  0  0  0  0999 V2000
   -2.5445   -3.0884   -0.1434 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    3.0466   -0.4137 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.9860   -0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.2251   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.0618   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    0.1048    0.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.1621    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    0.1815   -0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0442    0.2385    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -1.1111    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    1.2607    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -1.2584    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    1.2982   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.0120   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -0.7037    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.0493    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.0333   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.6388    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    1.1407    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -1.9669    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    2.1657    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -1.7609   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    1.0167   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13389

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)CN1C=C(I)C(=O)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9I2NO3/c9-6-2-11(1-5(13)4-12)3-7(10)8(6)14/h2-3,5,12-13H,1,4H2

> <INCHI_KEY>
TZADDXVKYWMEHX-UHFFFAOYSA-N

> <FORMULA>
C8H9I2NO3

> <MOLECULAR_WEIGHT>
420.973

> <EXACT_MASS>
420.86718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
27.85728311618573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydroxypropyl)-3,5-diiodo-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.307733538

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.652730015840646

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.9766794474296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9542256314388764

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
71.8639

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iopydol

> <JCHEM_VEBER_RULE>
0

$$$$