17753995
  -OEChem-10051720123D

 25 25  0     1  0  0  0  0  0999 V2000
    0.7899    1.0790   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -1.8437   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.9776   -0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    2.0380    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    0.7153   -0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -2.4324    0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -1.2504   -0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2341   -0.8327    0.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1912   -0.0917    0.1413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5665    0.4922   -0.4972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5053    1.5571   -0.2204 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6170   -0.4082   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -1.5304   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.7494    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.1664    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    0.3153   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    2.4220   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.5954   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -1.2691    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -2.8041    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -3.1694    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.9233   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    1.8066   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    2.9495    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.4968   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  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 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
BXZVZSSSRTUQJP-DVKNGEFBSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.1711

> <EXACT_MASS>
179.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9383063412651582

> <JCHEM_AVERAGE_POLARIZABILITY>
16.706445971311016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-5-amino-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.09096140987147

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.316988499160548

> <JCHEM_PKA_STRONGEST_BASIC>
8.18247300515306

> <JCHEM_POLAR_SURFACE_AREA>
116.17000000000002

> <JCHEM_REFRACTIVITY>
37.5809

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$