Mrv1652311071919562D          

 20 20  0  0  0  0            999 V2000
 9998.231410000.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2304 9998.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.084710000.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9431 9999.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9430 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6576 9998.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3720 9998.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3721 9999.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.657510000.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.657610001.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.372310001.4410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.960310002.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.087110001.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.784310002.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6575 9997.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0857 9998.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0852 9997.7337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.9082 9997.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3709 9997.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4962 9997.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  6  0  0  0
  8  3  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  6  0  0  0
  6 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 16  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006234

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-

> <INCHI_KEY>
PUVHMWJJTITUGO-FICORBCRSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.066498865122345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-4.029141714666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4625057588065755

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8580680962311988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.647761095569079

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
57.520799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3s,4S,5R,6s)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006234

> <GENERIC_NAME>
1D-Myo-inositol 1,3-bisphosphate

> <SYNONYMS>
D-myo-Inositol 1,3-bisphosphate; Inositol 1,3-bisphosphate; Inositol 1,3-diphosphate; Inositol(1,3)bisphosphate; myo-inositol 1,3-bis(dihydrogen phosphate); myo-Inositol 1,3-bisphosphate; myo-Inositol, 1,3-bis(dihydrogen phosphate)

$$$$