6101690
  -OEChem-10051722363D

 29 28  0     1  0  0  0  0  0999 V2000
    4.0745    0.1284    0.1998 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.4466    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    1.1810    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    1.0643   -1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    0.2346   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -1.1667   -0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    0.5689   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -1.4485    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.3595    1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    1.0456   -0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -0.5249   -0.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0740    0.3218    0.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4826    0.2663   -0.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3782   -0.4372    0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7179   -0.6071   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    0.4606    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.1264   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.9802   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.9519    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -1.1375    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -1.2248   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -1.2739    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.9319    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.6324    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.4636   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    1.0279    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662   -1.7482   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -1.7556    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    0.4333    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  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
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
VFRROHXSMXFLSN-KVTDHHQDSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8585950208783415

> <JCHEM_AVERAGE_POLARIZABILITY>
20.914961045608234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-3.6919265943333333

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517719069199418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919091577232264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395055510957127

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$