481
  Mrv1909 05171920382D          

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    8.3273   -0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7880   -3.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9677   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -3.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9105   -5.2164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6209   -6.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9105   -6.0367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0417   -4.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2002   -4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -3.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02527

> <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(OC2C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C(O)=O)C=C3)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H47NO16S/c44-29(19-4-8-21(9-5-19)57-17-16-43-14-2-1-3-15-43)26-24-13-12-23(59-39-28(42(55)56)31(46)33(48)35(50)37(39)52)18-25(24)60-40(26)20-6-10-22(11-7-20)58-38-27(41(53)54)30(45)32(47)34(49)36(38)51/h4-13,18,27-28,30-39,45-52H,1-3,14-17H2,(H,53,54)(H,55,56)/t27-,28-,30-,31-,32+,33+,34-,35-,36?,37?,38?,39?/m1/s1

> <INCHI_KEY>
GFHOQHIHGRCVRT-ZFRSGPCQSA-N

> <FORMULA>
C42H47NO16S

> <MOLECULAR_WEIGHT>
853.89

> <EXACT_MASS>
853.261555611

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.72376300973924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,6R)-2-[4-(6-{[(2R,3R,4S,5R)-2-carboxy-3,4,5,6-tetrahydroxycyclohexyl]oxy}-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-2-yl)phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
-2.571604436003923

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.384341603316367

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.773511493569914

> <JCHEM_PKA_STRONGEST_BASIC>
8.625686301058877

> <JCHEM_POLAR_SURFACE_AREA>
284.43999999999994

> <JCHEM_REFRACTIVITY>
209.22880000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 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>
DBMET02527

> <NAME>
Raloxifene-6, 4′-diglucuronide

$$$$