Mrv0541 02231218562D          

 15 16  0  0  1  0            999 V2000
   -1.4685   -0.7700    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -1.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -1.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    0.2554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0676   -0.4619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0788    0.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8826   -0.4694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9089    0.9615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3230    1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    0.2404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2844   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    0.2290    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
  7  3  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
 12 15  1  6  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001125

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1

> <INCHI_KEY>
SXHMVNXROAUURW-FTYOSCRSSA-N

> <FORMULA>
C6H11O8P

> <MOLECULAR_WEIGHT>
242.1205

> <EXACT_MASS>
242.01915384

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.032655553842517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,5S,6S,7R,7aS)-2,4,5,6,7-pentahydroxy-hexahydro-2H-1,3,2λ⁵-benzodioxaphosphol-2-one

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.0090378920000003

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.456335868086082

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7752344914804792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646813863187866

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
42.8689

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inositol 1,2-cyclic phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001125

> <GENERIC_NAME>
Inositol cyclic phosphate

> <SYNONYMS>
1D-myo-Inositol 1,2-cyclic phosphate; D-myo-Inositol 1,2-cyclic phosphate; Inositol 1,2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic phosphic acid; Inositol cyclic-1,2-monophosphate; myo-Inositol 1,2-cyclic phosphate

$$$$