Mrv1652309182021322D          

 24 24  0  0  0  0            999 V2000
   -0.7155    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7155   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7134   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7135    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.0609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.0591    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -2.3637    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
  2 13  1  6  0  0  0
  1 12  1  1  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 19  1  6  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 20 21  1  0  0  0  0
  4 20  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005201

> <DATABASE_NAME>
CDB

> <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-MLQGYMEPSA-N

> <FORMULA>
C6H15O15P3

> <MOLECULAR_WEIGHT>
420.0956

> <EXACT_MASS>
419.962379346

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73090563322279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.036823557327442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6688996734755257

> <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>
inositol 1,3,4-trisphosphate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005201

> <GENERIC_NAME>
Inositol 1,3,4-trisphosphate

$$$$