Mrv0541 09031315402D          

 29 32  0  0  0  0            999 V2000
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    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   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   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
    4.5080   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    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
    3.0791   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    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
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6812    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
    5.9370   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5062    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    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
    5.9370    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
    6.6515    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  2  3  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01194

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=CCN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2O/c29-25-15-13-22(14-16-25)8-7-17-27-18-20-28(21-19-27)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,26,29H,17-21H2

> <INCHI_KEY>
QFWMZESBHJUDQQ-UHFFFAOYSA-N

> <FORMULA>
C26H28N2O

> <MOLECULAR_WEIGHT>
384.5133

> <EXACT_MASS>
384.220163528

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9119287273953415

> <JCHEM_AVERAGE_POLARIZABILITY>
45.05986452793117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[4-(diphenylmethyl)piperazin-1-yl]prop-1-en-1-yl}phenol

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.4134944484664

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.539120734380184

> <JCHEM_PKA_STRONGEST_BASIC>
8.07641563201354

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
121.84570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01194

> <NAME>
Cinnarizine metabolite M2

$$$$