6602346
  Mrv0541 07191216412D          

 36 37  0  0  1  0            999 V2000
    3.7461    2.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301    0.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6185   -0.2336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1384    1.5889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2859    0.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    0.7920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6269    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011    0.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0600   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885   -2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    0.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    2.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926    1.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011    1.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889   -2.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -2.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -2.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731   -0.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  9  3  1  6  0  0  0
 15  3  1  6  0  0  0
 12  4  1  1  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  2  0  0  0  0
 10  8  1  1  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003610

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]OC(=O)[C@]([H])(O[C@@]1([H])[C@]([H])(O[H])[C@]2([H])O[C@@]([H])(OC2([H])[H])[C@]1([H])N([H])C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
ZFEGYUMHFZOYIY-YVNCZSHWSA-N

> <FORMULA>
C11H17NO7

> <MOLECULAR_WEIGHT>
275.2552

> <EXACT_MASS>
275.100501903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.31720422402958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.3689967850000007

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.223146457406516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5624206824999445

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7820562254074431

> <JCHEM_POLAR_SURFACE_AREA>
114.32000000000002

> <JCHEM_REFRACTIVITY>
58.84430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-anhMurNAc

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23220

> <GENERIC_NAME>
1,6-Anhydro-N-acetyl-beta-muramate

$$$$