Mrv1909 02202004592D          

 12 11  0  0  0  0            999 V2000
    2.1656    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -0.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7282    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -1.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 12  1  1  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03134

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
JUQLUIFNNFIIKC-YFKPBYRVSA-N

> <FORMULA>
C7H13NO4

> <MOLECULAR_WEIGHT>
175.1824

> <EXACT_MASS>
175.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925650080090226

> <JCHEM_AVERAGE_POLARIZABILITY>
17.631894700845187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminoheptanedioic acid

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-2.3613308082496256

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.518793491688198

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1272745445775794

> <JCHEM_PKA_STRONGEST_BASIC>
9.526567332800782

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
40.4897

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopimelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03134

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-2-aminopimelic acid

> <SYNONYMS>
(2S)-2-Aminoheptanedioic acid; (S)-2-aminoheptanedioic acid; 2-Aminopimelic acid; L-alpha-Aminopimelic acid; L-α-aminopimelic acid

$$$$