8127
  -OEChem-11232513072D

 25 24  0     0  0  0  0  0  0999 V2000
    2.5369   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  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  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 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>
8127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
35.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-heptanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
heptan-1-amine

> <PUBCHEM_IUPAC_NAME>
heptan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WJYIASZWHGOTOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
115.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C7H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
115.22

> <PUBCHEM_SMILES>
CCCCCCCN

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCN

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.136099547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
