6434488
  -OEChem-05102411472D

 46 46  0     1  0  0  0  0  0999 V2000
    5.5000   -0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.6345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0000    0.6345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3660    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    1.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291   -0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    3.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    3.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    3.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    3.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    1.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    1.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -3.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  3  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
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6434488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABADIGiDSCAgAAAAgAAAACAEAAAgABBIAIQACEAAEgAAIIAKIAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-1-ethynyl-2-methyl-pent-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid [(E)-4-methylhept-4-en-1-yn-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid [(E)-1-ethynyl-2-methyl-pent-2-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+

> <PUBCHEM_IUPAC_INCHIKEY>
YUGWDVYLFSETPE-JLHYYAGUSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
274.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
274.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C(\C)/C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13  15  3
4  8  3
5  9  3

$$$$