Mrv0541 09031315522D          

 31 34  0  0  0  0            999 V2000
    1.6500   -3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 22  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01198

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(\C=C\CN2CCN(CC2)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F2N2O/c27-23-9-5-21(6-10-23)26(22-7-11-24(28)12-8-22)30-18-16-29(17-19-30)15-1-2-20-3-13-25(31)14-4-20/h1-14,26,31H,15-19H2/b2-1+

> <INCHI_KEY>
BORXUYRMIOAMIE-OWOJBTEDSA-N

> <FORMULA>
C26H26F2N2O

> <MOLECULAR_WEIGHT>
420.4942

> <EXACT_MASS>
420.201319874

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.523049826763298

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29839939959123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.8622296910000005

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.525242519152538

> <JCHEM_PKA_STRONGEST_BASIC>
7.176155060295669

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
122.27850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01198

> <NAME>
Flunarizine metabolite M2

$$$$