Mrv0541 05041406282D          

 27 28  0  0  1  0            999 V2000
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7670   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -0.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -3.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -5.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -2.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
  3 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  1  6  0  0  0
  7 15  1  6  0  0  0
  9 16  1  1  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
  8 19  1  1  0  0  0
 10 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
  5 22  1  6  0  0  0
  6 23  1  1  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 10 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03870

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1

> <INCHI_KEY>
XAQWBYJKZNCZPL-DBMHWZGKSA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.2445

> <EXACT_MASS>
282.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.150823385535276e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.940601320789515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-3.442704979666666

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.246626605758713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.272141179909584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434808996955

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.4117

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03870

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ara-Alpha(1,3)-Xyl

$$$$