
  Mrv0541 10241208222D          

 28 29  0  0  0  0            999 V2000
    0.1743   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.6749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    1.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -0.8473    0.0000 H   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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  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
  7 24  1  1  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
 27 10  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001021

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(O)([C@@]1([H])OC([H])(NC2=CC=CC=C2C(O)=O)[C@]([H])(O)[C@]1([H])O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16NO9P/c14-7-8(15)10(22-9(7)12(18)23(19,20)21)13-6-4-2-1-3-5(6)11(16)17/h1-4,7-10,12-15,18H,(H,16,17)(H2,19,20,21)/t7-,8+,9-,10?,12?/m0/s1

> <INCHI_KEY>
XUNHMFBIFPPJDL-NAORZKMKSA-N

> <FORMULA>
C12H16NO9P

> <MOLECULAR_WEIGHT>
349.2305

> <EXACT_MASS>
349.056267627

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.247100682672908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]amino}benzoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.1698830553333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.486817371730884

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2528654656145966

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0278560557578063

> <JCHEM_POLAR_SURFACE_AREA>
176.77999999999997

> <JCHEM_REFRACTIVITY>
75.619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
