Mrv1909 06271922182D          

 31 33  0  0  0  0            999 V2000
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   -1.2925   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3574   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1824   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0550   -2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5949   -1.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5949    1.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1824    0.7041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1824    2.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3574    3.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    2.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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  6  7  2  0  0  0  0
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 24 22  1  0  0  0  0
 21 24  1  0  0  0  0
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 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02586

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(COC1=CC=CC2=C1C=CC=C2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22?/m0/s1

> <INCHI_KEY>
PCALHJGQCKATMK-QVKBUXFFSA-N

> <FORMULA>
C22H29NO8

> <MOLECULAR_WEIGHT>
435.473

> <EXACT_MASS>
435.189316898

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39084120894097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-1.3388066239285847

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228318037733148

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0268281378819073

> <JCHEM_PKA_STRONGEST_BASIC>
9.576134992273746

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
109.10639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02586

> <NAME>
Propranolol Glucuronide

> <UNII>
64CG9RE9H6

$$$$