Mrv1909 01272020472D          

 35 34  0  0  0  0            999 V2000
   -7.0158    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013    0.3778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.3778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8724   -0.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1579    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.3778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4435   -0.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.7903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7290    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    0.2848    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    2.7597    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    0.2848    0.0000 I   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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  2  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002569

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O5.C7H17NO5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22;1-8-2-4(10)6(12)7(13)5(11)3-9/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
IFTFXKNYTWAOGK-WZTVWXICSA-N

> <FORMULA>
C19H28I3N3O10

> <MOLECULAR_WEIGHT>
839.157

> <EXACT_MASS>
838.89088

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999998636391467

> <JCHEM_AVERAGE_POLARIZABILITY>
41.57963461925604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <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-[(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>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002569

> <NAME>
Meglumine ioxitalamate

> <DRUG_DRUGBANK_ID>
DB13444

> <DRUG_NAME>
Ioxitalamic acid

> <CAS_NUMBER>
29288-99-1

> <UNII>
5791GC9HSW

$$$$