21236
  -OEChem-05201911353D

 22 21  0     1  0  0  0  0  0999 V2000
   -1.2058    1.7223    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.8179   -1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.6522    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -1.0475   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -0.0130    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.6548    0.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7039   -0.4256   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    0.5778   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.6751   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -2.0209    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.1674   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    0.9651   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.1027    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.5962    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.4117    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -0.5111   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    1.5697   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    0.2631   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.6616    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -2.5641    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -1.7548   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    2.5796    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
LRQKBLKVPFOOQJ-YFKPBYRVSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.1729

> <EXACT_MASS>
131.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.457511062054916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.4286287541080052

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7878511623266418

> <JCHEM_PKA_STRONGEST_BASIC>
9.526564602098674

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.223299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$