
  Mrv0541 05301214522D          

 25 26  0  0  0  0            999 V2000
    3.7775   -1.3607    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
    0.7400   -1.2658    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
    1.8630   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  2  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
    0.6396   -0.9304    0.0000 C   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
    2.6803   -2.4497    0.0000 O   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
    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
    0.1197   -1.6427    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
    0.4999   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -2.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -0.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  4  0  0  0
  6  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
  7 12  1  1  0  0  0
 13  5  1  0  0  0  0
  8 14  1  1  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
  9 18  1  6  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20  4  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  6  0  0  0
  8 23  1  6  0  0  0
  9 24  1  1  0  0  0
 25 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001327

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(C)(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])COC([H])(O2)[C@]1([H])N=C(C)O)C(O)=O

> <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-NFSFVEDMSA-N

> <FORMULA>
C11H17NO7

> <MOLECULAR_WEIGHT>
275.2552

> <EXACT_MASS>
275.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.704181340998574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.5493926580000006

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3776128437247905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.53647710854351

> <JCHEM_PKA_STRONGEST_BASIC>
1.3590141611582802

> <JCHEM_POLAR_SURFACE_AREA>
117.81000000000003

> <JCHEM_REFRACTIVITY>
59.366000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
