3723
  -OEChem-01142023443D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.5910    2.8953   -1.1660 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -2.9809   -0.2254 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -1.0469    0.1541 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -3.2825    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -3.8805   -0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1641    0.7648   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.5203    1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    0.5183    0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.6926   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.1141   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    0.1710   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.9186   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.6537   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.4116   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.6765   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.6439   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -3.0384    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    0.7873    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    2.5305    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    1.0986    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    3.5244   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.9626   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -0.6554   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.5682    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    1.9157   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.4942    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477    0.1852    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    1.8470    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    3.0050   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    4.0702    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    4.2347   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -4.1956    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  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>
DB08948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCC1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
VVDGWALACJEJKG-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O4

> <MOLECULAR_WEIGHT>
627.9402

> <EXACT_MASS>
627.78528711

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999868305074596

> <JCHEM_AVERAGE_POLARIZABILITY>
40.778263338197725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.599987565333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.238165019932513

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2790447628817643

> <JCHEM_PKA_STRONGEST_BASIC>
-1.755975999019365

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
106.1819

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

$$$$