5486971
  -OEChem-05102423062D

 28 27  0     1  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3700    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  7  1  0  0  0  0
  4  8  1  6  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  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>
5486971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
123

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADQDBgAQCCABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABIAgAAAQAAEEAAAAAG8SBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-(aminomethyl)-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-(aminomethyl)-5-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-(aminomethyl)-5-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
(3S)-3-(aminomethyl)-5-methylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-(aminomethyl)-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-(aminomethyl)-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYXYPKUFHZROOJ-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
159.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
159.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(CC(=O)O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](CC(=O)O)CN

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4  8  6

$$$$