34536
  -OEChem-01272015453D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.2634   -2.4756    1.0852 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    3.5068   -0.0923 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.1187   -0.0480 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.8420    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -1.7068   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    2.8838   -1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    3.4630    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -3.0029   -1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.4401   -0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -2.0939    0.6358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.4892    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.8509    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.7467    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    1.5163    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.6207    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.2805    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.5988    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    0.5436   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.8126   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    2.7035   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.0567   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -4.2609    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    0.9172   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    1.2665    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    0.2453   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -2.3558    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239   -0.7331   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -1.2324    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -3.9476    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -4.9212   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -4.8062    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -1.7825   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    3.6798   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13444

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <INCHI_KEY>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O5

> <MOLECULAR_WEIGHT>
643.942

> <EXACT_MASS>
643.78021

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999998636391467

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6011516420177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.039586874333333

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.960328211040494

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1322918574823766

> <JCHEM_PKA_STRONGEST_BASIC>
-1.781792672188211

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
108.53209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

$$$$