448027
  -OEChem-10051719593D

 27 26  0     1  0  0  0  0  0999 V2000
    2.6842    0.5055   -0.1118 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.0395   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -2.6605   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.0040    1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.6438   -0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    2.3430   -1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -0.1458    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.6201    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.0150   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -0.4991   -0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5468   -1.6303    0.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7634    0.6125    0.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8385   -1.1776    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    1.6966    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -0.0745   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -2.0962    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.0857    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.4628    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -2.0449    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    2.4478    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.2823   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -1.4336   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -2.9371   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    0.7041    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    2.7195   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    0.3470    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    2.4761    0.9036 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 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02630

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
VJDOAZKNBQCAGE-WISUUJSJSA-N

> <FORMULA>
C5H13O8P

> <MOLECULAR_WEIGHT>
232.1257

> <EXACT_MASS>
232.034803904

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8585705160254322

> <JCHEM_AVERAGE_POLARIZABILITY>
19.124442040055392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.2232499379999995

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517789357699702

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.491978913715834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974203813611499

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
43.314

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$