96012
  -OEChem-11242522282D

 40 39  0     1  0  0  0  0  0999 V2000
    5.4641    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7321    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAADSjBAAQCAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAIAgAAEAAAAEACAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-dimethylbutyl)-4-methyl-pentan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-(4-methylpentan-2-yl)-2-pentanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-<I>N</I>-(4-methylpentan-2-yl)pentan-2-amine

> <PUBCHEM_IUPAC_NAME>
4-methyl-N-(4-methylpentan-2-yl)pentan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-(4-methylpentan-2-yl)pentan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bis(1,3-dimethylbutyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H27N/c1-9(2)7-11(5)13-12(6)8-10(3)4/h9-13H,7-8H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
WNOMKCAADBZQOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
185.214349865

> <PUBCHEM_MOLECULAR_FORMULA>
C12H27N

> <PUBCHEM_MOLECULAR_WEIGHT>
185.35

> <PUBCHEM_SMILES>
CC(C)CC(C)NC(C)CC(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)CC(C)NC(C)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.214349865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2  8  3
3  9  3

$$$$
