Mrv1652306231722402D          

 21 20  0  0  0  0            999 V2000
   -1.7862    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.1344    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.3406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  2  20  -1  21   1
M  END
> <DATABASE_ID>
DB13379

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OC([O-])=O.OC1=C(I)C=C(C2=CC=CN=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6INO4S.CH2O3.Na/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12;2-1(3)4;/h1-4,12H,(H,13,14,15);(H2,2,3,4);/q;;+1/p-1

> <INCHI_KEY>
FNXKBSAUKFCXIK-UHFFFAOYSA-M

> <FORMULA>
C10H7INNaO7S

> <MOLECULAR_WEIGHT>
435.12

> <EXACT_MASS>
434.88856

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.802442252815872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 8-hydroxy-7-iodoquinoline-5-sulfonic acid hydrogen carbonate

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.579903540092808

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.417079117824733

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.368492964389188

> <JCHEM_PKA_STRONGEST_BASIC>
2.8205839608657466

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
65.9452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium ferron bicarbonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chiniofon

> <SYNONYMS>
Chiniofon

$$$$