69522
  -OEChem-05302104182D

 28 27  0     1  0  0  0  0  0999 V2000
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
115

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminooctanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminooctanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminooctanoic acid

> <PUBCHEM_IUPAC_NAME>
2-aminooctanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyloctanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminocaprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
AKVBCGQVQXPRLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
159.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
159.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  3  3

$$$$
