
  Mrv0541 02241203542D          

 20 19  0  0  1  0            999 V2000
   13.4402  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527  -10.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777  -10.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2027  -11.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0902  -10.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152  -12.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0902   -9.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777  -11.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0902   -7.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027   -8.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027  -10.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6777  -11.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9151  -10.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027  -12.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402  -12.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000835

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1

> <INCHI_KEY>
SDVXSCSNVVZWDD-LURJTMIESA-N

> <FORMULA>
C11H15NO8

> <MOLECULAR_WEIGHT>
289.2387

> <EXACT_MASS>
289.079766461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.89130639132303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.5543643370000001

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5101665516452125

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.776885951627914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.479432320786103

> <JCHEM_POLAR_SURFACE_AREA>
158.07

> <JCHEM_REFRACTIVITY>
61.57180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
