Mrv0541 02231218582D          

 28 28  0  0  0  0            999 V2000
   -2.4748   -0.0076    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -0.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4162    0.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4049   -0.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4201    0.7266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8325    1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -0.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8097   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8287    1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    2.2439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    3.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -2.2439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    0.0076    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -2.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -3.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    0.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04300

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+

> <INCHI_KEY>
ZAWIXNGTTZTBKV-JMVOWJSSSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.82394339937339

> <JCHEM_AVERAGE_POLARIZABILITY>
33.682517392521454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-4.2762737773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-8

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.7888942306067931

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3517604435120556

> <JCHEM_POLAR_SURFACE_AREA>
307.49999999999994

> <JCHEM_REFRACTIVITY>
79.26659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04300

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate

$$$$