Mrv0541 03201314092D          

 28 31  0  0  0  0            999 V2000
   -2.2286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 S   0  0  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  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  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  2  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 27  7  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28  8  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11577

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+

> <INCHI_KEY>
CFZXDJWFRVEWSR-BUHFOSPRSA-N

> <FORMULA>
C16H10N2O8S2

> <MOLECULAR_WEIGHT>
422.389

> <EXACT_MASS>
421.987856686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.06443264161116

> <JCHEM_AVERAGE_POLARIZABILITY>
39.646678775401455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-3,3'-dioxo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-5,5'-disulfonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
1.0141740006666669

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.149454650243993

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8254973063917346

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6613883937141205

> <JCHEM_POLAR_SURFACE_AREA>
166.93999999999997

> <JCHEM_REFRACTIVITY>
101.28599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11577

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Indigotindisulfonic acid

> <SYNONYMS>
2-(1,3-Dihydro-3-oxo-5-sulpho-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acid; 5,5'-indigotindisulfonic Acid; Blue X; FD&C Blue #2; Indigo carmine; Indigo carmine acid; indigo carmine free acid; indigo-5,5'-disulfonic acid; Indigotindisulfonate; Indigotine; Saxon blue

> <PRODUCTS>
Bludigo; Indigo Carmine

> <INTERNATIONAL_BRANDS>
Bludigo

> <SALTS>
Indigotindisulfonate sodium

$$$$