Mrv0541 10101207452D          

 33 35  0  0  1  0            999 V2000
    3.7775   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7579    1.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4720    2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6588    2.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1316    1.7799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3184    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    2.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -2.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 12 29  1  0  0  0  0
  9 29  1  0  0  0  0
 30  8  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001656

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(OC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)C2COC(O2)C1N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6?,9-,10?,11-,12?,13-,14-,15?,16?,18?,19+/m1/s1

> <INCHI_KEY>
MWWQKONGFKUAEK-AJSMYUJSSA-N

> <FORMULA>
C19H30N2O12

> <MOLECULAR_WEIGHT>
478.4477

> <EXACT_MASS>
478.179874434

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47353442199723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.972592711611884

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.9004035077916965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3408552979314616

> <JCHEM_PKA_STRONGEST_BASIC>
1.644858407996105

> <JCHEM_POLAR_SURFACE_AREA>
209.32000000000002

> <JCHEM_REFRACTIVITY>
103.40230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21248

> <GENERIC_NAME>
N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid

$$$$