Mrv1909 01272020492D          

 23 22  0  0  0  0            999 V2000
   -2.1884    0.8420    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.3790   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -2.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -2.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -1.2554    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    1.2196    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    1.2196    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -1.2554    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
> <DATABASE_ID>
DBSALT002568

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(=O)NC1=C(I)C(C([O-])=O)=C(I)C(C(=O)NCCO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O5.Na/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);/q;+1/p-1

> <INCHI_KEY>
PZTAFRMXSAAHMQ-UHFFFAOYSA-M

> <FORMULA>
C12H10I3N2NaO5

> <MOLECULAR_WEIGHT>
665.924

> <EXACT_MASS>
665.76215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999998636391467

> <JCHEM_AVERAGE_POLARIZABILITY>
41.172984156063876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
2.039586874333333

> <ALOGPS_LOGS>
-3.63

> <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>
118.55999999999999

> <JCHEM_REFRACTIVITY>
119.36919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002568

> <NAME>
Sodium ioxitalamate

> <DRUG_DRUGBANK_ID>
DB13444

> <DRUG_NAME>
Ioxitalamic acid

> <CAS_NUMBER>
33954-26-6

> <UNII>
8P8Y8ZXJ8Y

$$$$