 
  Mrv0541 02241222112D          
 
 23 23  0  0  1  0            999 V2000
   11.7066  -11.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7066  -10.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4229  -11.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827  -11.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9827  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191  -10.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1355  -11.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702  -11.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702  -10.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1355  -10.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -9.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8518  -11.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5643  -11.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8855  -12.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2769  -11.9585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5605  -10.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9894  -11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806  -12.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7057  -11.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4183  -11.5417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7329  -12.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074  -10.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2066  -11.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000868

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNC1=C(C=CC=C1)C(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)/t10-,11+/m1/s1

> <INCHI_KEY>
QKMBYNRMPRKVTO-MNOVXSKESA-N

> <FORMULA>
C12H16NO9P

> <MOLECULAR_WEIGHT>
349.2305

> <EXACT_MASS>
349.056267627

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.76095090784712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.5022199484053262

> <ALOGPS_LOGS>
-2.35

> <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>
173.62

> <JCHEM_REFRACTIVITY>
77.7189

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
