Mrv0541 02231218002D          

 29 33  0  0  0  0            999 V2000
    7.4321   -1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -2.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04888

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O2/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/h1-11,16H,12-15,17H2,(H,25,28)

> <INCHI_KEY>
CYGODHVAJQTCBG-UHFFFAOYSA-N

> <FORMULA>
C24H23N3O2

> <MOLECULAR_WEIGHT>
385.4583

> <EXACT_MASS>
385.179026995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8454294243817545

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09054142597774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.512518764324969

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04888

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bifeprunox

> <SYNONYMS>
Bifeprunox; Bifeprunoxum

> <SALTS>
Bifeprunox mesylate

$$$$