Mrv1652312081619472D          

 34 33  0  0  1  0            999 V2000
    0.8165    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.7268    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.7482    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.7268    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4605    0.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1750   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8894    0.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6039   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8894    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  1  0  0  0
 25 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001369

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
TXKOGNLDVKUFSI-WZTVWXICSA-N

> <FORMULA>
C19H28I3N3O9

> <MOLECULAR_WEIGHT>
823.158

> <EXACT_MASS>
822.89596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10434047643927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 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>
12.138984381738487

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.163155274865334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8989699821147616

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
106.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-D(-)-glucamine; metrizoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001369

> <NAME>
Meglumine metrizoate

> <DRUG_DRUGBANK_ID>
DB09346

> <DRUG_NAME>
Metrizoic acid

> <CAS_NUMBER>
7241-11-4

> <UNII>
RJY6JR42WQ

$$$$