737
  Mrv1909 06241920142D          

 29 32  0  0  1  0            999 V2000
    1.6500   -3.3001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 26  1  0  0  0  0
 19 24  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 26 27  2  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02576

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(CN2CCN(CC2)C(C2=CC=C(O)C=C2)C2=CC=C(Cl)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27ClN2O/c1-19-3-2-4-20(17-19)18-27-13-15-28(16-14-27)25(21-5-9-23(26)10-6-21)22-7-11-24(29)12-8-22/h2-12,17,25,29H,13-16,18H2,1H3

> <INCHI_KEY>
ZNSNTPFKXLHCFV-UHFFFAOYSA-N

> <FORMULA>
C25H27ClN2O

> <MOLECULAR_WEIGHT>
406.95

> <EXACT_MASS>
406.1811912

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.90434924274291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-chlorophenyl)({4-[(3-methylphenyl)methyl]piperazin-1-yl})methyl]phenol

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.941944323014274

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.487432322217952

> <JCHEM_PKA_STRONGEST_BASIC>
7.653814738229134

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
121.37310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-chlorophenyl)({4-[(3-methylphenyl)methyl]piperazin-1-yl})methyl]phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02576

> <NAME>
Meclizine metabolite M1

$$$$