675
  Mrv1909 08021917362D          

 29 31  0  0  0  0            999 V2000
    4.5080   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02703

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-

> <INCHI_KEY>
BPHFBQJMFWCHGH-QPLCGJKRSA-N

> <FORMULA>
C26H29NO2

> <MOLECULAR_WEIGHT>
387.514

> <EXACT_MASS>
387.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.918975120359065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
5.042457158666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.803913274774697

> <JCHEM_PKA_STRONGEST_BASIC>
8.76294200627971

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.0233

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02703

> <NAME>
α-hydroxytamoxifen

$$$$