36688723
  -OEChem-04252411022D

 25 24  0     1  0  0  0  0  0999 V2000
    6.3301    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36688723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
52.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAADSjBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4S)-4-methylhexan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4S)-4-methyl-2-hexanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>S</I>)-4-methylhexan-2-amine

> <PUBCHEM_IUPAC_NAME>
(2S,4S)-4-methylhexan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4S)-4-methylhexan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S,3S)-1,3-dimethylpentyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YAHRDLICUYEDAU-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
115.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C7H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
115.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CC(C)N

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

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.136099547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4  1  5
2  6  5

$$$$