122356
  -OEChem-12231315342D

 23 22  0     0  0  0  0  0  0999 V2000
    7.7331    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    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   -0.4400    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
    8.5991   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADBgAQCAALAAAAIAAEQEAAAAAAAAAAAAIAIAAAAAAAAgAAEAAAAFgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-aminobutyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-aminobutyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-aminobutyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-azanylbutyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-aminobutyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
KLZGKIDSEJWEDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
130.110613

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
130.18816

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCCCN

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.110613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
