5962
  -OEChem-08202023423D

 24 23  0     1  0  0  0  0  0999 V2000
   -2.7908   -1.6235   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    0.2615    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    1.7690   -0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.3942    0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.3292   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.2958    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.3826    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    0.3533   -0.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6883    0.3006   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -0.3175    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.3818    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.3162   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.2620    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -1.3614   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.4306   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.3832    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.2891   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.3445    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    0.2970   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.8676    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.1750   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -0.3724    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    0.1029    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.0269   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00123

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
KDXKERNSBIXSRK-YFKPBYRVSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.1876

> <EXACT_MASS>
146.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9958046448055817

> <JCHEM_AVERAGE_POLARIZABILITY>
15.843749178427787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.76

> <JCHEM_LOGP>
-3.2145347205442243

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7382862451337

> <JCHEM_PKA_STRONGEST_BASIC>
10.288061623041543

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$