
  Mrv0541 08141218122D          

 23 23  0  0  0  0            999 V2000
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 22  6  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  CHG  3  18  -1  19  -1  20  -1
M  END
> <DATABASE_ID>
M2MDB001862

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(COP([O-])([O-])=O)C(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

> <INCHI_KEY>
QKMBYNRMPRKVTO-UHFFFAOYSA-K

> <FORMULA>
C12H13NO9P

> <MOLECULAR_WEIGHT>
346.2067

> <EXACT_MASS>
346.032792531

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.58165605131046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[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>
4.60088890796579

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4783402351175567

> <JCHEM_PKA_STRONGEST_BASIC>
0.2737084817385371

> <JCHEM_POLAR_SURFACE_AREA>
182.10999999999999

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

> <JCHEM_VEBER_RULE>
0

$$$$
