56832738
  -OEChem-10051722373D

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    2.8789    0.9063    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.4646    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6391   -1.3724    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8619   -0.9094    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -1.3894   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -2.6167   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@]23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1

> <INCHI_KEY>
HYTPDMFFHVZBOR-VNXMGFANSA-N

> <FORMULA>
C22H24ClFO7

> <MOLECULAR_WEIGHT>
454.88

> <EXACT_MASS>
454.119459

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48313448624803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,5R)-5-{4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.4592884719999994

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960529004597003

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.980109267848674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1476481593402514

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
109.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5R)-5-{4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$