11962784
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.8845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5000    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011    1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    2.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    1.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -0.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -0.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    0.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -0.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    0.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    1.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760    2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    2.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -2.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11962784

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-(2,2-dimethylcyclopropyl)-3-methyl-pent-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-(2,2-dimethylcyclopropyl)-3-methyl-2-pentenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-(2,2-dimethylcyclopropyl)-3-methyl-pent-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-(2,2-dimethylcyclopropyl)-3-methyl-pent-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
XDJUSHOTGROPMD-RMKNXTFCSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=O)CCC1CC1(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C=O)/CCC1CC1(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  5  3

$$$$
