Mrv1572010211517492D          

 25 28  0  0  0  0            999 V2000
   -0.9296   -0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -2.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    2.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -2.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09219

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1(OC2=CC=CC=C2NC1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)

> <INCHI_KEY>
BPKUDUSVDVLOPY-UHFFFAOYSA-N

> <FORMULA>
C20H15NO4

> <MOLECULAR_WEIGHT>
333.343

> <EXACT_MASS>
333.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.259840202687855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-bis(4-hydroxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.7456241453333328

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.744458537316028

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.149935655211786

> <JCHEM_PKA_STRONGEST_BASIC>
-5.006168592945956

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
93.92310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisoxatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09219

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bisoxatin

> <SYNONYMS>
Bisoxatin

> <INTERNATIONAL_BRANDS>
Wylaxine

$$$$