Mrv1652312081619482D          

 30 31  0  0  0  0            999 V2000
   -2.8697   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.9354    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    0.5396    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -2.3479    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 13 28  1  0  0  0  0
  3 28  1  0  0  0  0
M  CHG  4  10  -1  27  -1  29   1  30   1
M  END
> <DATABASE_ID>
DBSALT001752

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC=C2N\C(C(=O)C2=C1)=C1\NC2=C(C=C(C=C2)S([O-])(=O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O8S2.2Na/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);;/q;2*+1/p-2/b14-13+;;

> <INCHI_KEY>
KHLVKKOJDHCJMG-QDBORUFSSA-L

> <FORMULA>
C16H8N2Na2O8S2

> <MOLECULAR_WEIGHT>
466.35

> <EXACT_MASS>
465.95174613

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
39.04102663460897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.0141740006666669

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.149454650268563

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8254973064029025

> <JCHEM_PKA_STRONGEST_BASIC>
-7.661388393713553

> <JCHEM_POLAR_SURFACE_AREA>
172.6

> <JCHEM_REFRACTIVITY>
99.04259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (E)-3,3'-dioxo-1H,1'H-[2,2'-biindolylidene]-5,5'-disulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001752

> <NAME>
Indigotindisulfonate sodium

> <DRUG_DRUGBANK_ID>
DB11577

> <DRUG_NAME>
Indigotindisulfonic acid

> <CAS_NUMBER>
860-22-0

> <UNII>
D3741U8K7L

$$$$