8102
 OpenBabel05082101102D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.0600    0.0000 N   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
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    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
    6.3301   -0.5600    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
    4.1996   -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
    4.1306    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
    5.8626    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4149    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
    3.2646   -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
    6.7287   -1.0350    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
    1.4631    0.2500    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
    7.7331   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8102

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
27.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
1-hexanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexan-1-amine

>  <PUBCHEM_IUPAC_NAME>
hexan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexylamine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BMVXCPBXGZKUPN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
101.120449

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H15N

>  <PUBCHEM_MOLECULAR_WEIGHT>
101.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
101.120449

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
