517030
  -OEChem-10051719163D

 22 21  0     0  0  0  0  0  0999 V2000
   -3.8987   -0.6770   -0.0338 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8403    1.3460    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    0.4507   -0.0633 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.6035    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.2976    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    0.2248   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -0.4758    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.6486   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    0.0858   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -1.2048    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.3003   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.9701    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    0.9357   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.8470   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.9113    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.1396   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -1.0613    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -1.3009    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.3005   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -0.0644   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    1.0963    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.0190   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  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  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB00513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

> <INCHI_KEY>
SLXKOJJOQWFEFD-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.1729

> <EXACT_MASS>
131.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015256474343977589

> <JCHEM_AVERAGE_POLARIZABILITY>
14.711240455028708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-aminohexanoic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-1.9971552340836574

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726140016186165

> <JCHEM_PKA_STRONGEST_BASIC>
10.205507442299444

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.6598

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$