BRW
  Mrv0541 02231216562D          

 22 25  0  0  0  0            999 V2000
   -1.2871    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -2.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.3579    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03444

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

> <INCHI_KEY>
InChIKey=DDLZLOKCJHBUHD-WAVHTBQISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76723677197306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
354.995639226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10BrN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-bromo-3-[(2Z,3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.5630994063333334

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
356.174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.308229190203809

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.838362209269476

> <JCHEM_PKA_STRONGEST_BASIC>
0.9588374124846031

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
90.43990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-3-[(2Z,3E)-3-(hydroxyimino)-1H-indol-2-ylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03444

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime

$$$$