5288374
  -OEChem-10051720003D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.3750    1.0822    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -2.3931   -0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.4939   -1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    1.2663   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.0320    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.3414    0.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1383   -1.2887   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -0.0630    0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0328   -0.0093   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0075    1.2119    0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4935    0.0092    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -1.5562    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.3005   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -2.2078    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.1900    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    0.1669   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    2.0717    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -0.1165    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -0.7720   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.8016    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    0.8213    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -3.2200   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.6698   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.9511    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02700

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
SNDZDGQLFKEBLF-MOJAZDJTSA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.1717

> <EXACT_MASS>
163.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9821733276856022

> <JCHEM_AVERAGE_POLARIZABILITY>
15.94047199002781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,5-diol

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.349126333666667

> <ALOGPS_LOGS>
0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.965160517446913

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842720962851399

> <JCHEM_PKA_STRONGEST_BASIC>
8.74148013120634

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
36.4838

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$