8902
  -OEChem-04272400222D

 22 21  0     0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    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
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0350    0.0000 H   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
    5.9316   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    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 12  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 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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
23.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAEAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-propylpropan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-propyl-1-propanamine

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

> <PUBCHEM_IUPAC_NAME>
N-propylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-propylpropan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dipropylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WEHWNAOGRSTTBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
101.120449483

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15N

> <PUBCHEM_MOLECULAR_WEIGHT>
101.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNCCC

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
101.120449483

> <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

$$$$