Mrv1909 01022017152D          

 23 26  0  0  0  0            999 V2000
   -2.2893   -0.6670    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    0.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -2.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07493

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-

> <INCHI_KEY>
IEQQJQHHJMQETK-YPKPFQOOSA-N

> <FORMULA>
C16H9BrN2O2

> <MOLECULAR_WEIGHT>
341.159

> <EXACT_MASS>
339.984740189

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015945534678185486

> <JCHEM_AVERAGE_POLARIZABILITY>
30.99150417543536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-5'-bromo-1',2'-dihydro-1H,3H-[2,3'-biindolylidene]-2',3-dione

> <JCHEM_LOGP>
3.203619620333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.057457810633048

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.797290186674935

> <JCHEM_PKA_STRONGEST_BASIC>
-2.562848496033073

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
86.61820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromoindirubin

> <SYNONYMS>
(2Z)-5'-bromo-2,3'-biindole-2',3(1H,1'H)-dione ammoniate

$$$$