2528
  -OEChem-10051722103D

 32 32  0     0  0  0  0  0  0999 V2000
    0.0315    3.1193   -0.8941 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -2.2040    0.0526 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.9854   -0.1475 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.9961    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -3.4785    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -4.0368   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.7701    1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.9349   -0.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    1.1083   -0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    0.2866   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.3730   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    1.0176   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -1.0892   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -1.7338   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -1.0027   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    0.9629   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    1.4898    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -3.1774    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.4869    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    1.7361    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391    2.4263   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    0.4988   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    2.0091   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.4428   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.0807   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.4799    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    2.1652    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    1.8265    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    3.0937   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    3.0175    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404    1.6785   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -4.4467    1.6059 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 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09346

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C(C)=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)

> <INCHI_KEY>
GGGDNPWHMNJRFN-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O4

> <MOLECULAR_WEIGHT>
627.943

> <EXACT_MASS>
627.78529

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
39.933347222846706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.7571489623333334

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.13898438173849

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.163155274865334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8989699821147625

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
106.24359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metrizoic acid

> <JCHEM_VEBER_RULE>
0

$$$$