126747
  -OEChem-10051720253D

 28 28  0     1  0  0  0  0  0999 V2000
    0.1617    1.6696   -0.3092 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.3725   -0.2140    0.0651 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6828    0.7291    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.1896    0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -2.4805   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.7316   -0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    1.0818    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    2.7070    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    2.3315   -1.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -1.1646   -1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.5265    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -0.3791    0.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6690   -1.4207   -0.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6787    0.1530   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.0880    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -0.9935    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -0.9356   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -0.6503   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    0.6438   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -2.7814    0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.7225   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.3719    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.2451    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.8118    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -2.9959   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    1.8075    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    3.4551    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.6248   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03961

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)COP(O)(=O)OP(O)(=O)O[C@@]1(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1

> <INCHI_KEY>
SFRQRNJMIIUYDI-UHNVWZDZSA-N

> <FORMULA>
C5H12O9P2

> <MOLECULAR_WEIGHT>
278.0909

> <EXACT_MASS>
277.995655006

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999009223566275

> <JCHEM_AVERAGE_POLARIZABILITY>
20.400423688996938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2lambda5,4lambda5-trioxadiphosphocane-2,4-dione

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.8375990153333333

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2425208105265866

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8252549025773768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.125272674319158

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
49.083600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$