C(OP(=O)([O-])[O-])C(O)C(O)C(=O)CNC1(C=CC=CC(C(=O)[O-])=1)
  Mrv0541 04091517092D          

 23 23  0  0  0  0            999 V2000
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.3019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  3   6  -1   7  -1  22  -1
M  END
> <DATABASE_ID>
M2MDB006318

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1

> <INCHI_KEY>
QKMBYNRMPRKVTO-MNOVXSKESA-K

> <FORMULA>
C12H13NO9P

> <MOLECULAR_WEIGHT>
346.209

> <EXACT_MASS>
346.03443874

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.422563023514176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonatooxy)pentyl]amino}benzoate

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.5022199484053262

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.600888907965788

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4783402351175567

> <JCHEM_PKA_STRONGEST_BASIC>
0.2737084817385371

> <JCHEM_POLAR_SURFACE_AREA>
182.11

> <JCHEM_REFRACTIVITY>
86.3126

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonatooxy)pentyl]amino}benzoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24201

> <GENERIC_NAME>
1-(o-carboxyphenylamino)-1'-deoxyribulose 5'-phosphate

$$$$