Mrv0541 06191310232D          

 27 29  0  0  0  0            999 V2000
   10.7056   -5.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2767   -7.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7056   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7056   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2767   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2767   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7056   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2767   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911   -6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8491   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8491   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2767   -8.2502    0.0000 C   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
  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
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 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021971

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-

> <INCHI_KEY>
NYDCDZSEEAUOHN-IZHYLOQSSA-N

> <FORMULA>
C25H27NO

> <MOLECULAR_WEIGHT>
357.488

> <EXACT_MASS>
357.209264491

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50652345477192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.968174018333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5100472367194

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
123.13610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethyltamoxifen

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Desmethyltamoxifen

> <CAS>
31750-48-8

$$$$