17753954
  -OEChem-10051720123D

 44 45  0     1  0  0  0  0  0999 V2000
    0.1038    0.4572    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -0.3664   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.0402    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    2.8875    0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    1.9876    1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    2.3282   -1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -0.8730    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.6213    1.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -3.0655    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -3.0732   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    0.1916   -0.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8683    0.7914   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9202    1.7732   -0.1746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8711    1.1088    0.8188 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1547    1.4998   -0.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4249   -0.1962    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1475   -0.8247    0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2983   -1.0838   -0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5879    1.2258   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.1438   -0.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4408   -2.1764    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -2.3169   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.2428   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.2811   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    2.1574   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.9430    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    2.0399    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    0.0288   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.4686    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -1.4290    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    2.1568   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.9022   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.1331   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.6040   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -2.0957    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -2.0287   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -2.9429   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    3.2794   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    2.1623    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    3.1516   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.1091    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.1105    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -3.9189    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -3.8505   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
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  6 15  1  0  0  0  0
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  7 16  1  0  0  0  0
  7 41  1  0  0  0  0
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  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
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 11 23  1  0  0  0  0
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 16 28  1  0  0  0  0
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 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
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 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03281

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)C[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11+,12-/m1/s1

> <INCHI_KEY>
FDCIWBIYHZDLEG-AEEGTDTOSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.2971

> <EXACT_MASS>
326.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7997153652416244e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.114116915090086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-3.802736800666667

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.52738344699286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.977920238007798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565257409

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.826

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$