481
  Mrv1909 05171920262D          

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    3.9558    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3354   -3.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2643   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018   -3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02524

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(OC2=CC=C(C=C2)C2=C(C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C3=C(S2)C=C(O)C=C3)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H37NO10S/c37-21-8-13-24-25(18-21)47-34(26(24)28(38)19-4-9-22(10-5-19)45-17-16-36-14-2-1-3-15-36)20-6-11-23(12-7-20)46-33-27(35(43)44)29(39)30(40)31(41)32(33)42/h4-13,18,27,29-33,37,39-42H,1-3,14-17H2,(H,43,44)/t27-,29-,30+,31-,32?,33?/m1/s1

> <INCHI_KEY>
JKFKNEUQPFVSEQ-DHYDPDICSA-N

> <FORMULA>
C35H37NO10S

> <MOLECULAR_WEIGHT>
663.74

> <EXACT_MASS>
663.213817569

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
68.68397854840433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
0.5070116205009005

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.463376576989534

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.021832242255619

> <JCHEM_PKA_STRONGEST_BASIC>
8.557550899427255

> <JCHEM_POLAR_SURFACE_AREA>
177.22

> <JCHEM_REFRACTIVITY>
172.35440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-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>
DBMET02524

> <NAME>
Raloxifene-4′-glucuronide

$$$$