446719
  -OEChem-02192023593D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.0790   -1.3397   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -1.0531    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -0.6231    0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    0.3706   -1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.5645    0.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.2196    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    0.8222   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    0.2999   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.8082   -0.2665 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3674   -0.3239    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.6029   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -0.1425    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    0.7402    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -0.8304    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.2821   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.8592   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -0.1974   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    1.3534   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    1.2716   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -1.3957    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    0.1571    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    2.4991    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.1280    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -2.2513   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163   -0.5054    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUQLUIFNNFIIKC-YFKPBYRVSA-N/SDF?record_type=3d

> <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

$$$$