
  Mrv0541 02231218582D          

 16 15  0  0  1  0            999 V2000
    0.7529   -0.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7566    0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -1.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    2.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000287

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHI_KEY>
XTOKIEIBKARFSZ-LURJTMIESA-N

> <FORMULA>
C9H13NO6

> <MOLECULAR_WEIGHT>
231.2026

> <EXACT_MASS>
231.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.37860512241898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.4467689220000002

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.205500664285123

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.378968984137975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.479960138445596

> <JCHEM_POLAR_SURFACE_AREA>
120.77000000000001

> <JCHEM_REFRACTIVITY>
50.699400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-carboxypropanamido)-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
