Mrv1652306031605562D          

 18 17  0  0  0  0            999 V2000
    8.1908   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  4  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042536

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCCN=C(O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO7/c1-18-4-2-3-11-10(17)9(16)8(15)7(14)6(13)5-12/h6-9,12-16H,2-5H2,1H3,(H,11,17)

> <INCHI_KEY>
QIGYCAMGTSQFGJ-UHFFFAOYSA-N

> <FORMULA>
C10H21NO7

> <MOLECULAR_WEIGHT>
267.278

> <EXACT_MASS>
267.13180202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.75091072890192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanimidic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-5.805348419474007

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.804735443921508

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.07086751913202

> <JCHEM_PKA_STRONGEST_BASIC>
12.713641039423612

> <JCHEM_POLAR_SURFACE_AREA>
142.97

> <JCHEM_REFRACTIVITY>
61.4205

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
methoxypropylgluconamide

> <CAS>
126094-21-1

$$$$