Mrv1652309042000172D          

 20 20  0  0  0  0            999 V2000
10001.388910000.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.104110000.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.821310000.5774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.405810001.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.536410000.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.232610001.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3042 9999.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8763 9998.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0837 9998.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.615910000.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.897910000.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.181710000.5774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.596110001.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.463510000.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.769410001.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.997810000.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.330410000.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5853 9999.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4103 9999.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.665210000.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20  7  1  1  0  0  0
 17 10  1  1  0  0  0
 18  9  1  6  0  0  0
 19  8  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022397

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
RNBGYGVWRKECFJ-ARQDHWQXSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7026361336695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596834

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686727898823656

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
58.10660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022397

> <GENERIC_NAME>
D-Fructose 1,6-bisphosphate

$$$$