6806
  -OEChem-10051722103D

 22 22  0     0  0  0  0  0  0999 V2000
    0.1116    2.7371   -0.5395 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -3.0096   -0.3102 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -2.0293    0.4220 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    1.5144    1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    0.6360    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    1.4331   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.2430   -0.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -0.2366   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.6477   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    0.1618   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.6066   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -1.2081    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -2.0923    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.6362    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    1.0804   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    1.0928   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -3.1610    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.4240   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    0.3291   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    1.2627    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    2.0257   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    2.1295    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)

> <INCHI_KEY>
GNOGSFBXBWBTIG-UHFFFAOYSA-N

> <FORMULA>
C9H6I3NO3

> <MOLECULAR_WEIGHT>
556.864

> <EXACT_MASS>
556.74818

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43255047111906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.655372526333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.284889338151194

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3266389031747585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530555343812342

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
88.26470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetrizoic acid

> <JCHEM_VEBER_RULE>
0

$$$$