Mrv0541 05041403172D          

 23 24  0  0  1  0            999 V2000
    2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125    8.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    7.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    6.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125    6.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    6.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    4.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    8.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    8.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    7.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  1  0  0  0
  5  4  1  0  0  0  0
  6  3  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  1  0  0  0
  9 14  1  6  0  0  0
 15  2  1  0  0  0  0
 10 15  1  6  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
  5 18  1  6  0  0  0
  6 19  1  6  0  0  0
  7 20  1  1  0  0  0
  8 21  1  6  0  0  0
  9 22  1  1  0  0  0
 10 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02645

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCO[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1

> <INCHI_KEY>
RZSIARIQGABJJE-DLXYEPTOSA-N

> <FORMULA>
C10H18O7

> <MOLECULAR_WEIGHT>
250.2457

> <EXACT_MASS>
250.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.076879653377292e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.4012044642833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.3881863570000004

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256004987104

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210985660330712

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410590113

> <JCHEM_POLAR_SURFACE_AREA>
111.91000000000001

> <JCHEM_REFRACTIVITY>
54.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02645

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Epoxybutyl-Alpha-D-Glucopyranoside

$$$$