Mrv1652301121721402D          

 35 38  0  0  0  0            999 V2000
   -5.1700   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -1.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -2.1964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    2.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    1.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002002

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=CC=C(O)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29NO4S.ClH/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29;/h5-14,19,30H,2-4,15-18H2,1H3;1H

> <INCHI_KEY>
NHSNLUIMAQQXGR-UHFFFAOYSA-N

> <FORMULA>
C28H30ClNO4S

> <MOLECULAR_WEIGHT>
512.06

> <EXACT_MASS>
511.1584073

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.443302077953845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol hydrochloride

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
5.892588143372682

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472014034331883

> <JCHEM_PKA_STRONGEST_BASIC>
8.678890122106084

> <JCHEM_POLAR_SURFACE_AREA>
51.160000000000004

> <JCHEM_REFRACTIVITY>
135.62759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arzoxifene hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002002

> <NAME>
Arzoxifene Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06249

> <DRUG_NAME>
Arzoxifene

> <CAS_NUMBER>
182133-27-3

> <UNII>
FU88PI0433

$$$$