Mrv1533004241520032D          

 34 38  0  0  0  0            999 V2000
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   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5547   -5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -6.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -5.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -5.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -5.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -6.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -6.4417    0.0000 C   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
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 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>
DB06249

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H29NO4S/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

> <INCHI_KEY>
MCGDSOGUHLTADD-UHFFFAOYSA-N

> <FORMULA>
C28H29NO4S

> <MOLECULAR_WEIGHT>
475.6

> <EXACT_MASS>
475.181729592

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.44330207795396

> <JCHEM_BIOAVAILABILITY>
1

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06249

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Arzoxifene

> <SYNONYMS>
Arzoxifene

> <SALTS>
Arzoxifene Hydrochloride

$$$$