Mrv1909 08071915372D          

 35 38  0  0  0  0            999 V2000
    4.6333    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3679   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3679   -0.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7968   -0.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3465   -1.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    0.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -0.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  6  0  0  0
 23 25  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  1  0  0  0
 28 26  1  0  0  0  0
 24 28  1  0  0  0  0
 28 32  1  1  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02717

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O7/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(16-14-19)34-28-25(31)23(29)24(30)26(35-28)27(32)33/h3-16,23-26,28-31H,2H2,1H3,(H,32,33)/b22-21-/t23-,24-,25+,26-,28?/m0/s1

> <INCHI_KEY>
QGIQXZPKSNWBDZ-ZXFWNNKPSA-N

> <FORMULA>
C28H28O7

> <MOLECULAR_WEIGHT>
476.525

> <EXACT_MASS>
476.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.08312639080272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.238889822000001

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821418435645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2330969493374884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383337

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
137.94120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-didesmethyltamoxifen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02717

> <NAME>
Tamoxifen Metabolite E Glucuronide

$$$$