7852
 OpenBabel05082101102D

 13 12  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
    4.2690   -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
    5.1350   -0.5600    0.0000 C   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
    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
    4.8250   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -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  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7852

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
7.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
1-propanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propan-1-amine

>  <PUBCHEM_IUPAC_NAME>
propan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propylamine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WGYKZJWCGVVSQN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.5

>  <PUBCHEM_EXACT_MASS>
59.073499

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H9N

>  <PUBCHEM_MOLECULAR_WEIGHT>
59.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
59.073499

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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

$$$$
