Mrv1909 04232019592D          

 24 24  0  0  0  0            999 V2000
    0.7697    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0552    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6591    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4842   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1986   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4842    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1986    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  8  1  0  0  0  0
  1 10  1  1  0  0  0
  2  3  1  1  0  0  0
  4 11  1  1  0  0  0
  5  6  1  1  0  0  0
  7 12  1  6  0  0  0
  8  9  1  6  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  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  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01729

> <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-MLQGYMEPSA-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>
29.73090563322279

> <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_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>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01729

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1D-myo-inositol 1,3,4-trisphosphate

> <SYNONYMS>
(1S,3S,4S)-1,3,4-triphospho-myo-inositol; 1D-myo-inositol 1,3,4-trisphosphate; D-myo-Inositol 1,3,4-trisphosphate; Inositol 1,3,4-trisphosphate

$$$$