BRY
  Mrv0541 02241213282D          

 21 24  0  0  0  0            999 V2000
   -0.2315    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -2.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.6263    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
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07493

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC2=C(NC(=O)\C2=C2/NC3=C(C=CC=C3)C2=O)C=C1

> <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>
InChIKey=IEQQJQHHJMQETK-YPKPFQOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.991148497362605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
339.984740189

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H9BrN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.203619620333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
341.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.603479943618712

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.251268264782876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5628487071247203

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
86.61820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE

$$$$