Mrv0541 02231219102D          

 24 24  0  0  1  0            999 V2000
    1.7085    1.5460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3440   -0.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3780    0.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3780   -1.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0584   -1.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3780    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.7786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3780   -2.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -1.1870    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    0.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -1.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -1.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -2.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.4687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    1.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.3553    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  6  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  1  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03401

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1

> <INCHI_KEY>
MMWCIQZXVOZEGG-XJTPDSDZSA-N

> <FORMULA>
C6H15O15P3

> <MOLECULAR_WEIGHT>
420.0956

> <EXACT_MASS>
419.962379346

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.850273209473648

> <JCHEM_AVERAGE_POLARIZABILITY>
29.607530919943862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-6

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.0368235573274418

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.668899673475526

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03401

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1D-myo-inositol 1,4,5-trisphosphate

> <SYNONYMS>
1,4,5-Insp3; D-myo-Inositol 1,4,5-trisphosphate; D-myo-Inositol-1,4,5-triphosphate; Inositol 1,4,5-trisphosphate; Ins(1,4,5)P3; InsP3; IP3

$$$$