152306
  -OEChem-10051719573D

 31 30  0     1  0  0  0  0  0999 V2000
   -3.6426   -0.7176    0.0668 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.0637   -1.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.9910   -0.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.6480    1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.2005    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.1350    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -2.5375    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -0.7871   -1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    0.5372    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.9947    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.3673   -0.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1325    0.7700    0.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3541    1.4470    0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1870   -0.3013   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7794    1.0764   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -1.6280    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.5486    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    0.9887    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    2.3983   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -0.4570   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.9558   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.8693    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -2.0860    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.5027    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.8948   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    1.8028   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275    0.8096    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.4752   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -2.6728   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215   -1.1725   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    0.4120    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  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 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
GACTWZZMVMUKNG-SLPGGIOYSA-N

> <FORMULA>
C6H15O9P

> <MOLECULAR_WEIGHT>
262.1517

> <EXACT_MASS>
262.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.858581577339066

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66413806466536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$