24831714
  -OEChem-10051722513D

 53 55  0     1  0  0  0  0  0999 V2000
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    5.7347    1.8481   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3316   -2.0292    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -1.8753   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -2.8925    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.7620   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.8156    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -1.9163   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -0.7967   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.5770   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.2815   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    1.4657   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -0.3929   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    0.9807   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249    1.4458    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060    2.6781    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    1.5549    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2906   -0.3710    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    2.0973   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    0.1081    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2919   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.3977    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    3.5889   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -2.1009    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1158   -3.6197    2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.4277   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -2.7428   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8957   -2.4147   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -2.0444   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190   -2.3923   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.9705   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -2.3477   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    2.5347   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904   -0.8128   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0784    2.4067    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QKDRXGFQVGOQKS-CRSSMBPESA-N/SDF?record_type=3d

> <SMILES>
CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1

> <INCHI_KEY>
QKDRXGFQVGOQKS-CRSSMBPESA-N

> <FORMULA>
C21H25ClO5S

> <MOLECULAR_WEIGHT>
424.94

> <EXACT_MASS>
424.1111228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92646027824114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(methylsulfanyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.7311290180000003

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.362091886369203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.472852353365024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6597828293468764

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
110.86889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(methylsulfanyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$