Mrv1909 08071915382D          

 27 29  0  0  0  0            999 V2000
    2.4797    2.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    2.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -1.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -1.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -1.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -1.0698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8070   -0.2448    0.0000 O   0  5  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
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 23 27  1  0  0  0  0
 26 23  1  0  0  0  0
 20 27  1  0  0  0  0
M  CHG  2  26  -1  27  -1
M  END
> <DATABASE_ID>
DBMET02718

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C([O-]S([O-])(=O)=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O4S/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)26-27(23,24)25/h3-16H,2H2,1H3,(H,23,24,25)/q-1/p-1/b22-21-

> <INCHI_KEY>
WBNQCUZRGGMMAN-DQRAZIAOSA-M

> <FORMULA>
C22H19O4S

> <MOLECULAR_WEIGHT>
379.45

> <EXACT_MASS>
379.101502426

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44121015761059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenyl sulfate

> <ALOGPS_LOGP>
5.04

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
114.7995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-didesmethyltamoxifen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02718

> <NAME>
Tamoxifen Metabolite E Sulfate Conjugate

$$$$