Mrv1902 03111901352D          

 34 37  0  0  0  0            999 V2000
   -2.9612   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -1.7679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -2.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -1.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -3.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002852

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O2.CH4O3S/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19;1-5(2,3)4/h1-11,16H,12-15,17H2,(H,25,28);1H3,(H,2,3,4)

> <INCHI_KEY>
ONWKHSGOYGLGPO-UHFFFAOYSA-N

> <FORMULA>
C25H27N3O5S

> <MOLECULAR_WEIGHT>
481.57

> <EXACT_MASS>
481.167142155

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09054142597774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[4-({[1,1'-biphenyl]-3-yl}methyl)piperazin-1-yl]-2,3-dihydro-1,3-benzoxazol-2-one; methanesulfonic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.512518764324969

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.468215098528953

> <JCHEM_PKA_STRONGEST_BASIC>
7.749550344753242

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
116.49170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bifeprunox mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002852

> <NAME>
Bifeprunox mesylate

> <DRUG_DRUGBANK_ID>
DB04888

> <DRUG_NAME>
Bifeprunox

> <CAS_NUMBER>
350992-13-1

> <UNII>
8F018D8L02

$$$$