Mrv1652309042000362D          

 12 12  0  0  0  0            999 V2000
 9981.3441 9979.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0575 9980.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.3441 9978.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.6289 9980.0345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9980.6289 9980.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9158 9979.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9158 9981.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.1997 9980.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9158 9982.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.1997 9980.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2018 9982.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.6289 9982.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  6  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10  7  1  0  0  0  0
  7  5  2  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005030

> <DATABASE_NAME>
CDB

> <SMILES>
OC(=O)[C@@H]1CCCC(=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)/t4-/m0/s1

> <INCHI_KEY>
CXMBCXQHOXUCEO-BYPYZUCNSA-N

> <FORMULA>
C7H9NO4

> <MOLECULAR_WEIGHT>
171.1507

> <EXACT_MASS>
171.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.741012521213165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
4.029293071950575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2790735427432285

> <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>
(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005030

> <GENERIC_NAME>
Tetrahydrodipicolinate

$$$$