5288174
  -OEChem-10051720023D

 36 35  0     1  0  0  0  0  0999 V2000
   -5.3157    0.2189    0.0084 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070   -0.2758    0.0057 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.1527   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.2019    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -2.3478    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    2.3877   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -0.5003    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.4662   -0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461    1.7891    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013   -0.0528   -1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.1183    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -1.8401    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740   -0.1887    0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.0513   -0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177   -0.7141   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2262    0.7576    0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6129   -0.9603    0.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6295    1.0004   -0.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7345   -0.1615   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.2028    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.3501    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.3889   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.7606    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.7975   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -0.4125   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    0.9127    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.8701    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.4935    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.5266   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    2.1287    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -2.8622    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    2.5315   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    2.4550   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651    0.2444   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -0.1393    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -2.5063    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6+

> <INCHI_KEY>
WOYYTQHMNDWRCW-FBXFSONDSA-N

> <FORMULA>
C6H16O12P2

> <MOLECULAR_WEIGHT>
342.1316

> <EXACT_MASS>
342.011699

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.7824873411914073

> <JCHEM_AVERAGE_POLARIZABILITY>
26.389676915348943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.977150911333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7929659147450312

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1909140965517435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.539216438248744

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
60.14939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$