Mrv1909 01012021252D          

 26 29  0  0  0  0            999 V2000
   -1.9320   -0.6670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -2.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -0.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02519

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)\C(C2=C1C=CC(=C2)S(O)(=O)=O)=C1/N([H])C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

> <INCHI_KEY>
IHBOEHLUIBMBMY-YPKPFQOOSA-N

> <FORMULA>
C16H10N2O5S

> <MOLECULAR_WEIGHT>
342.326

> <EXACT_MASS>
342.03104213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002032291120233

> <JCHEM_AVERAGE_POLARIZABILITY>
33.196067809390705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-2',3-dioxo-1',2'-dihydro-1H,3H-[2,3'-biindolylidene]-5'-sulfonic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.4087881015932676

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.691923587501838

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.075012769364342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.803849113162635

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
89.61790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02519

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indirubin-5-sulphonate

$$$$