Mrv1652307232018072D          

 20 20  0  0  0  0            999 V2000
10001.8007 9999.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5163 9999.8712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.103310000.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2318 9999.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.927210000.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.700610000.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.700610001.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2346 9998.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4489 9998.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938110000.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.225410000.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.512810000.5365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.924710001.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.798110000.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.100910001.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.323410000.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.990810000.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7359 9999.3495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9109 9999.3495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.656010000.1341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  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
 17  1  1  1  0  0  0
 17  6  1  0  0  0  0
 18  8  1  1  0  0  0
 19  9  1  6  0  0  0
 20 10  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB005260

> <DATABASE_NAME>
CDB

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

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

> <INCHI_KEY>
YXWOAJXNVLXPMU-ZXXMMSQZSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.243417387291053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3703815262407373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6839676218192321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4678657648404636

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
58.1066

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructose-2,6-diphosphate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005260

> <GENERIC_NAME>
D-Fructose 2,6-bisphosphate

$$$$