5988
  -OEChem-10051720023D

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   -2.9301   -1.0229    0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2290    0.3737    0.6887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5505    1.2243   -0.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7534   -0.7453    0.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6462   -0.7853    1.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1147   -0.5553    1.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2915    0.6577    0.3521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2579    0.7203   -0.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0903   -1.9271   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    2.5323    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.1903   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2441    1.7505   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
CZMRCDWAGMRECN-UGDNZRGBSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2767968387647307e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.039025820936857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.39379515622988

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$