8148
  -OEChem-11232502562D

 28 27  0     0  0  0  0  0  0999 V2000
    5.4641    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    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
    6.7287    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4149    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
    8.4607    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4769    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 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
8148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
37.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAgAAEAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butylbutan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-1-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butylbutan-1-amine

> <PUBCHEM_IUPAC_NAME>
N-butylbutan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butylbutan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dibutylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JQVDAXLFBXTEQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
129.151749610

> <PUBCHEM_MOLECULAR_FORMULA>
C8H19N

> <PUBCHEM_MOLECULAR_WEIGHT>
129.24

> <PUBCHEM_SMILES>
CCCCNCCCC

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCNCCCC

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.151749610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
