10236037
  -OEChem-04262420492D

 31 30  0     1  0  0  0  0  0999 V2000
    2.5369    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  6  3  1  6  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  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10236037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABoAgAAAQAAGEAAAAAGYyLCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R)-3-amino-5-methyl-octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R)-3-amino-5-methyloctanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>R</I>)-3-amino-5-methyloctanoic acid

> <PUBCHEM_IUPAC_NAME>
(3S,5R)-3-amino-5-methyloctanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R)-3-azanyl-5-methyl-octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R)-3-amino-5-methyl-caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JXEHXYFSIOYTAH-SFYZADRCSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
173.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C9H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
173.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)CC(CC(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  3  6
4  8  5

$$$$