49866901
  -OEChem-10051720363D

 30 29  0     1  0  0  0  0  0999 V2000
   -3.6610   -0.6283    0.1761 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.4157   -1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.5780   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.6523    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -0.1553    0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -1.6002    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879    0.7564    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -0.9588   -1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372   -1.7296    1.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.0780   -0.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3091    0.4855    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1588    1.2189   -0.0442 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2888   -0.6797   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    0.8838   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -0.4852    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -0.7510    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.8280    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    2.0678   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -0.8198   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.6179    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    1.7766   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.5986   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    0.4206    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -0.4218    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8677   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    1.8739   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    2.4215    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -1.4523    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.7270    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -1.3324   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CCO)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1

> <INCHI_KEY>
KLPBNGZTTQNYHR-PBXRRBTRSA-N

> <FORMULA>
C6H15O8P

> <MOLECULAR_WEIGHT>
246.1523

> <EXACT_MASS>
246.050453968

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8585042626171981

> <JCHEM_AVERAGE_POLARIZABILITY>
20.794135792205246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-3.1632901989999995

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.518024227439966

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4922137237696147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411332052950872

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
48.179399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$