8060
 OpenBabel05082101102D

 19 18  0  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
    5.1350    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
    6.0010    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
    6.8671    0.5600    0.0000 C   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
    4.7365    1.0350    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
    4.6675   -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
    6.3996   -0.4149    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
    3.0044    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.0969    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  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
8060

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
19.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
1-pentanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentan-1-amine

>  <PUBCHEM_IUPAC_NAME>
pentan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
amylamine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DPBLXKKOBLCELK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
87.104799

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H13N

>  <PUBCHEM_MOLECULAR_WEIGHT>
87.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
87.104799

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
