Mrv0541 02241203552D          

 12 12  0  0  0  0            999 V2000
   12.8610   -8.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0361   -8.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2735   -9.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6236   -9.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610   -9.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -9.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2735  -10.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0361   -9.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863   -8.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863   -9.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610  -11.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0984  -10.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000840

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C1CCCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
CXMBCXQHOXUCEO-UHFFFAOYSA-N

> <FORMULA>
C7H9NO4

> <MOLECULAR_WEIGHT>
171.1507

> <EXACT_MASS>
171.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.739376473877721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.6637227573333334

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.029293071950576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2790735427432276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.992097040181755

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
38.2697

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thdpa

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB12289

> <GENERIC_NAME>
Tetrahydrodipicolinate

$$$$