Mrv0541 02241222332D          

 28 28  0  0  0  0            999 V2000
    0.0625    1.3563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6520    0.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6520    0.1187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7770    0.1187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0625   -0.2938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7770    0.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3664    1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -0.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    2.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    2.7646    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    1.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    0.1187    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -1.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.5313    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.0802    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  0  0  0  0
  1  9  1  1  0  0  0
  2  7  1  1  0  0  0
  3 10  1  1  0  0  0
  4 12  1  1  0  0  0
  5 11  1  6  0  0  0
  6  8  1  6  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 27  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01863

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=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)2(8)5(23-27(15,16)17)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-/m0/s1

> <INCHI_KEY>
CIPFCGZLFXVXBG-CNWJWELYSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.823413717691736

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18661166529744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-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>
0.7848026366757589

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3270363628112616

> <JCHEM_POLAR_SURFACE_AREA>
307.5

> <JCHEM_REFRACTIVITY>
79.2666

> <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>
DB01863

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01943; DB03265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inositol 1,3,4,5-Tetrakisphosphate

$$$$