Mrv1909 01152004482D          

 34 33  0  0  1  0            999 V2000
    4.5346    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3925    0.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1069   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8214    0.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5359   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2503    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    3.0586    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    0.5837    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    3.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    1.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    2.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    0.5834    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -1.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  6  0  0  0
  6 11  1  1  0  0  0
  5 12  1  1  0  0  0
  4 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001393

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)NCC1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
UYIPQECISAQMIU-WZTVWXICSA-N

> <FORMULA>
C19H28I3N3O9

> <MOLECULAR_WEIGHT>
823.158

> <EXACT_MASS>
822.89596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <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>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 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>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001393

> <NAME>
Iodamide meglumine

> <DRUG_DRUGBANK_ID>
DB08948

> <DRUG_NAME>
Iodamide

> <CAS_NUMBER>
18656-21-8

> <UNII>
6X283535A3

$$$$