5287845
  -OEChem-01022012153D

 30 33  0     0  0  0  0  0  0999 V2000
    3.6312   -3.5928    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -1.8115    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    3.4021   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    2.3274    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.9810    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.1270    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.9949    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -0.7921   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    0.5592   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.8243   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    2.4119    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -1.2427    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    0.5398   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -1.8268   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    0.9090    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -1.7255   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -0.8428   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -0.1206    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    2.3853   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    3.1183   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -2.0897    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    1.2208   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -2.8651   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    1.9472    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -1.2282   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572   -2.2507    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    0.1261    0.0011 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
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IEQQJQHHJMQETK-YPKPFQOOSA-N/SDF?record_type=3d

> <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

$$$$