myo-Inositol 1-phosphate.mol
  Mrv0541 02231218232D          

 16 16  0  0  0  0            999 V2000
    0.2615    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1510   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2615   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2135    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3885    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2615    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  1 14  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000086

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-PTQMNWPWSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.634480010807195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.9055756833333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.194111788919008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.6479

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myo-inositol 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
