67153906
  -OEChem-01091813453D

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   -2.8337   -0.9562    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.6908    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.2340    2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    3.2015    0.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845    0.2606   -2.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    2.8429    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.1869   -0.5339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9002   -0.3896    0.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0268    1.3289   -0.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7283    1.1043    0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1029    1.7883    0.8893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0744   -1.0777    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -0.6229   -1.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -1.1499    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -0.7657   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -2.2344    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.4655   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -2.9345    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.5500    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.0215   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.0118   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.3477   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -0.3726   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.2991   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    0.5788   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    1.9146    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    1.8945   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    1.6137    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    1.6046    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.8022    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -2.1331    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -0.5951   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -1.6327   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    1.2503    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    2.1842    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    3.4053   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    0.0724   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -2.5593    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.0367   -3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -3.7769    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -1.8724   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -0.5926   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    1.6644   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.4035   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    3.3384   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    0.2673    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.4026    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
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  3 14  1  0  0  0  0
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  4 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01906

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@]12CO[C@@](O1)([C@H](O)[C@@H](O)[C@@H]2O)C1=CC=C(Cl)C(CC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1

> <INCHI_KEY>
UHORDSFKUFJGMW-KNJMJIDISA-N

> <FORMULA>
C20H21ClO7

> <MOLECULAR_WEIGHT>
408.83

> <EXACT_MASS>
408.0975807

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52850610759023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.8138845250000002

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.985348353499825

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105663218849255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1476481593402514

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
99.83829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$