
  Mrv0541 02231219032D          

 12 11  0  0  1  0            999 V2000
   11.4096  -19.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265  -18.5993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8410  -19.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5554  -18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2699  -19.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265  -17.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096  -19.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410  -19.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843  -18.5993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843  -17.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6988  -19.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6988  -18.1868    0.0000 O   0  0  0  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  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  6  0  0  0
  1  7  2  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000460

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1

> <INCHI_KEY>
NGHMDNPXVRFFGS-IUYQGCFVSA-N

> <FORMULA>
C4H9O7P

> <MOLECULAR_WEIGHT>
200.0838

> <EXACT_MASS>
200.008589154

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.408046810674094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.431256710333334

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505413990751189

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4795915696174546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5741525769148197

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
36.2935

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-O-phosphono-D-erythrose

> <JCHEM_VEBER_RULE>
0

$$$$
