11658617
 OpenBabel05082101102D

 39 39  0  0  0  0  0  0  0  0999 V2000
    4.3660    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    1.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    2.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11658617

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
294

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQDBgAQCAALAAACIAiFSEACAAAAgAAAACIEIAAgAABIAgQAEAAAAlgCIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_NAME>
N-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
UKNMSFRSBQONET-FMIVXFBMSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
221.177964

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H23NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
221.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCNC(=O)C1CC1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CNC(=O)C1CC1)/C)C

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.177964

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
