Mrv1909 08021916392D          

 32 34  0  0  0  0            999 V2000
    9.1869  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725   -9.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9014   -9.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869  -11.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9014   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9014  -11.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725  -11.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   -8.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -8.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -9.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159   -8.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3303   -9.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9014  -12.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725  -12.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3303   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869  -12.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725   -7.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0448   -8.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593   -9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4738   -8.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1882   -9.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9027   -8.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725  -14.0444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580  -14.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600  -13.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850  -14.7588    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1869  -13.6319    0.0000 O   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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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
 29 28  2  0  0  0  0
 30 28  2  0  0  0  0
 28 31  1  0  0  0  0
 21 32  1  0  0  0  0
 28 32  1  0  0  0  0
M  CHG  1  31  -1
M  END
> <DATABASE_ID>
DBMET02700

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/p-1/b25-24+

> <INCHI_KEY>
DHSITAIKYQFMGG-OCOZRVBESA-M

> <FORMULA>
C25H26NO5S

> <MOLECULAR_WEIGHT>
452.55

> <EXACT_MASS>
452.153717695

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.795044623762266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.970873370082269

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9985247321819284

> <JCHEM_PKA_STRONGEST_BASIC>
9.510111869441095

> <JCHEM_POLAR_SURFACE_AREA>
87.69

> <JCHEM_REFRACTIVITY>
133.98710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-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>
DBMET02700

> <NAME>
4-endoxifen Sulfate

$$$$