Mrv0541 06181311412D          
 
 28 30  0  0  0  0            999 V2000
    9.6577  -10.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3687  -10.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048  -10.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3687   -8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048   -8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3687  -11.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0798  -10.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047  -11.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937  -10.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3687   -7.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0798   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937   -9.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216  -11.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8327  -10.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826  -10.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0798   -7.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8327  -11.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826  -11.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -7.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438  -11.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715  -11.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2967  -11.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0077  -11.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7188  -11.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717  -11.7114    0.0000 C   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
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 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
 27 28  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>
CHEM022599

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-

> <INCHI_KEY>
MHJBZVSGOZTKRH-IZHYLOQSSA-N

> <FORMULA>
C25H27NO2

> <MOLECULAR_WEIGHT>
373.4874

> <EXACT_MASS>
373.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.538152744264586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.919939721278035

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122582023947947

> <JCHEM_PKA_STRONGEST_BASIC>
9.739146168566757

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
125.11700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endoxifen

> <JCHEM_VEBER_RULE>
0

> <NAME>
Endoxifen

> <CAS>
112093-28-4

$$$$