Mrv1909 08021916302D          

 31 33  0  0  0  0            999 V2000
    3.6135    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.2163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    0.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -0.4980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  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
 28 26  1  0  0  0  0
M  CHG  1  31  -1
M  END
> <DATABASE_ID>
DBMET02699

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO4S/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)30-19-18-26(2)31(27,28)29/h4-17H,3,18-19H2,1-2H3,(H,27,28,29)/p-1/b25-24-

> <INCHI_KEY>
LGQALZTVRUVNCB-IZHYLOQSSA-M

> <FORMULA>
C25H26NO4S

> <MOLECULAR_WEIGHT>
436.55

> <EXACT_MASS>
436.158803075

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32674795710976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
5.191976651000001

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1512363094163296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848751137309593

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
132.42060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-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>
DBMET02699

> <NAME>
N-desmethyltamoxifen Sulfate

$$$$