Mrv0541 02231220342D          

 20 20  0  0  1  0            999 V2000
   18.5693   -4.0947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.4258   -7.8072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8548   -4.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4258   -6.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4258   -5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2838   -5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8548   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2838   -6.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2838   -3.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1568   -3.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6009   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4258   -8.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   -4.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2508   -7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8548   -5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1404   -6.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1404   -5.7447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5693   -5.7447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8548   -6.9821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5693   -6.5697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
 19  7  1  1  0  0  0
 20  8  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02942

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-3.889796185353392

> <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_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4625057588065755

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.858068096231199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477610955690793

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02942

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inositol 1,3-Bisphosphate

$$$$