481
  Mrv1909 05171920212D          

 48 53  0  0  0  0            999 V2000
    4.5452   -3.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    0.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3270   -3.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    2.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    3.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    4.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    4.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -3.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8518   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -3.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644   -3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -3.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -3.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2002   -4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -4.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5099   -5.2163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2203   -3.9859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9106   -5.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9307   -3.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5099   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -2.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  2  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  2  0  0  0  0
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 29 31  1  0  0  0  0
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 34 28  1  0  0  0  0
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 35 36  1  6  0  0  0
 37 47  1  1  0  0  0
 38 42  1  0  0  0  0
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 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02522

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(COC2=CC3=C(C=C2)C(C(=O)C2=CC=C(OCCN4CCCCC4)C=C2)=C(S3)C2=CC=C(O)C=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H39NO10S/c38-22-8-4-21(5-9-22)35-28(30(39)20-6-10-23(11-7-20)46-17-16-37-14-2-1-3-15-37)25-13-12-24(18-27(25)48-35)47-19-26-29(36(44)45)32(41)34(43)33(42)31(26)40/h4-13,18,26,29,31-34,38,40-43H,1-3,14-17,19H2,(H,44,45)/t26?,29-,31?,32+,33-,34-/m0/s1

> <INCHI_KEY>
BFVSRESUHUXGKE-VAPMRXNOSA-N

> <FORMULA>
C36H39NO10S

> <MOLECULAR_WEIGHT>
677.77

> <EXACT_MASS>
677.229467634

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
72.40553907993893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.396396826937915

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.14514334161196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.156084811812601

> <JCHEM_PKA_STRONGEST_BASIC>
8.469364151722743

> <JCHEM_POLAR_SURFACE_AREA>
177.22

> <JCHEM_REFRACTIVITY>
177.44840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02522

> <NAME>
Raloxifene-6-glucuronide

$$$$