445801
  -OEChem-10051719473D

 44 45  0     1  0  0  0  0  0999 V2000
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    1.5459    0.8548    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    1.9523   -1.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -2.5840   -0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    2.0485   -1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -1.1868   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    0.5721    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -3.3506    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    3.0595    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -0.2285   -0.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6087    0.8312   -1.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9796   -1.3472    0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3521   -0.5480   -0.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5245   -1.1674   -0.7950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9694    1.2781   -0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8599   -0.8235   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9557    0.6727    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    1.1577    0.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8501    0.0790   -0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4143   -2.3560    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    2.6647    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.2574    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    0.4558   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.8887   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -1.0301    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.8383   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.9259    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -1.3941    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    0.8927    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    1.2059   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    0.6627    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7833    3.2039    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.9607    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    2.5850   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -2.8959    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    2.8538   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.9622   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -0.1003    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -2.9055    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    2.7815    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
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 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11+,12-/m0/s1

> <INCHI_KEY>
DSYGIMVFFQCOQZ-KYYLAPRMSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.2971

> <EXACT_MASS>
326.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.948438620742222e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.620934877506063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-4.013080182666667

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.33822538994686

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.274626301008182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9445995033515695

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
67.2396

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$