Mrv1909 08071915462D          

 27 29  0  0  0  0            999 V2000
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    9.8133   -9.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243  -10.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605  -10.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605   -9.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -10.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604  -11.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494  -10.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243   -8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353   -9.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494   -9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772  -11.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882  -10.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912  -11.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384  -10.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353   -7.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9463   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882  -11.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384  -11.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9463   -8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6992  -11.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274  -11.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1630  -11.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8741  -11.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
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 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02719

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-

> <INCHI_KEY>
YCQBLTPGQSYLHD-VHXPQNKSSA-N

> <FORMULA>
C24H25NO2

> <MOLECULAR_WEIGHT>
359.4608

> <EXACT_MASS>
359.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.256058962144806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.649480762240414

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.618213122211367

> <JCHEM_PKA_STRONGEST_BASIC>
9.013106283298727

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
120.34240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-didesmethyltamoxifen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02719

> <NAME>
Norendoxifen (4-hydroxy-N,N-didesmethyltamoxifen)

> <UNII>
51GJD354B5

$$$$