Mrv1652306031608452D          

 24 24  0  0  0  0            999 V2000
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  1  1  0  0  0  0
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 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045001

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(O)CC(C)(C)N1OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO8/c1-13(2)5-9(17)6-14(3,4)16(13)24-11(20)8-15(23,12(21)22)7-10(18)19/h9,17,23H,5-8H2,1-4H3,(H,18,19)(H,21,22)

> <INCHI_KEY>
ZAYUYTRZLIIHAR-UHFFFAOYSA-N

> <FORMULA>
C15H25NO8

> <MOLECULAR_WEIGHT>
347.364

> <EXACT_MASS>
347.158016769

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3025530729378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-{2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy]-2-oxoethyl}butanedioic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-1.0501600321428335

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.543160254454842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6867178186702727

> <JCHEM_PKA_STRONGEST_BASIC>
2.475818136955937

> <JCHEM_POLAR_SURFACE_AREA>
144.6

> <JCHEM_REFRACTIVITY>
80.42799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-{2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy]-2-oxoethyl}butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-dihydroxy-2,2,6,6-tetramethylpiperidinium 2-hydroxy-1,2,3-propanetricarboxylate

$$$$