675
  Mrv1909 08021917372D          

 33 35  0  0  0  0            999 V2000
    6.9711    3.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.3078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.1046    0.0000 O   0  5  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
  2 28  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
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
  6 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
M  CHG  1  33  -1
M  END
> <DATABASE_ID>
DBMET02704

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO5S/c1-20(32-33(28,29)30)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)31-19-18-27(2)3/h4-17,20H,18-19H2,1-3H3,(H,28,29,30)/p-1/b26-25-

> <INCHI_KEY>
NWVGTZHWWLZQST-QPLCGJKRSA-M

> <FORMULA>
C26H28NO5S

> <MOLECULAR_WEIGHT>
466.57

> <EXACT_MASS>
466.16936776

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.87836089223728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-yl sulfate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.619642821181146

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4924401943743972

> <JCHEM_PKA_STRONGEST_BASIC>
8.76289138142869

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
138.89340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02704

> <NAME>
α-tamoxifen Sulfate

$$$$