Structure #1
  Mrv0541 02241206082D          

 18 17  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000240

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(=O)C(O)C(O)C(O)C(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)

> <INCHI_KEY>
JDTUMPKOJBQPKX-UHFFFAOYSA-N

> <FORMULA>
C7H15O10P

> <MOLECULAR_WEIGHT>
290.1618

> <EXACT_MASS>
290.040283212

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34844606223723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,3,4,5,7-pentahydroxy-6-oxoheptyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-4.020932865333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517266191155728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919085850931326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327632992890398

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
54.3972

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sedoheptulose 7-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
