Mrv0541 08221314502D          

 24 23  0  0  0  0            999 V2000
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.5063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2688    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1563    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
M  CHG  4  17  -1  20  -1  23   1  24   1
M  END
> <DATABASE_ID>
DBSALT000191

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].OC(=O)C1=C\C(C=CC1=O)=N/NC1=CC(C([O-])=O)=C([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,15,17H,(H,19,20)(H,21,22);;/q;2*+1/p-2/b16-8-;;

> <INCHI_KEY>
QQWFSVYVHLECFP-XBPUGJBTSA-L

> <FORMULA>
C14H8N2Na2O6

> <MOLECULAR_WEIGHT>
346.2027

> <EXACT_MASS>
346.017775348

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9952535727609526

> <JCHEM_AVERAGE_POLARIZABILITY>
27.49268371518672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 5-{2-[(1Z)-3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazin-1-yl}-2-oxidobenzoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.152493677016854

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.522653056001783

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6725194086790127

> <JCHEM_PKA_STRONGEST_BASIC>
4.706266361164434

> <JCHEM_POLAR_SURFACE_AREA>
141.95

> <JCHEM_REFRACTIVITY>
99.46530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000191

> <NAME>
Olsalazine sodium

> <DRUG_DRUGBANK_ID>
DB01250

> <DRUG_NAME>
Olsalazine

> <CAS_NUMBER>
6054-98-4

> <UNII>
Y7JEW0XG7I

$$$$