Mrv0541 07221312492D          

 33 35  0  0  0  0            999 V2000
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    0.7098    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4213    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    3.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0124   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4247   -2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433   -3.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2280    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    1.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00737

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25-

> <INCHI_KEY>
CFSXIBDXCWVFJR-QPLCGJKRSA-N

> <FORMULA>
C26H29NO5S

> <MOLECULAR_WEIGHT>
467.577

> <EXACT_MASS>
467.176643733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.016909353083379264

> <JCHEM_AVERAGE_POLARIZABILITY>
50.993068511963116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.094546147273016

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.998550974319045

> <JCHEM_PKA_STRONGEST_BASIC>
8.764466545417484

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
140.40350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00737

> <NAME>
4-hydroxytamoxifen sulfate

$$$$