5316534
  DSViewer          3D                             0

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.8085   -3.7968   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    6.9765    1.3787    0.0005 C   0  0  0  0  0  0  0  0  0  2
    6.1599    0.1098    0.0002 C   0  0  0  0  0  0  0  0  0  3
    3.9588   -1.0249    0.0001 C   0  0  0  0  0  0  0  0  0  4
    8.4868    1.0730    0.0001 C   0  0  0  0  0  0  0  0  0  5
    2.4836   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  6
    4.8298    0.2001    0.0004 C   0  0  0  0  0  0  0  0  0  7
    1.5670   -1.7686   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    6.8355   -1.2400   -0.0004 C   0  0  0  0  0  0  0  0  0  9
    9.2460    2.3720    0.0006 C   0  0  0  0  0  0  0  0  0 10
   10.5790    2.3884    0.0003 C   0  0  0  0  0  0  0  0  0 11
    0.1305   -1.6987   -0.0004 C   0  0  0  0  0  0  0  0  0 12
    1.9521   -3.0380   -0.0001 C   0  0  0  0  0  0  0  0  0 13
   11.3058    3.7020    0.0007 C   0  0  0  0  0  0  0  0  0 14
   11.3600    1.1023   -0.0006 C   0  0  0  0  0  0  0  0  0 15
   -0.2941   -2.9608   -0.0005 C   0  0  0  0  0  0  0  0  0 16
    6.7316    1.9586   -0.8893 H   0  0  0  0  0  0  0  0  0 17
    6.7319    1.9579    0.8909 H   0  0  0  0  0  0  0  0  0 18
    4.1620   -1.6204    0.8902 H   0  0  0  0  0  0  0  0  0 19
    4.1622   -1.6201   -0.8901 H   0  0  0  0  0  0  0  0  0 20
    8.7442    0.4985    0.8900 H   0  0  0  0  0  0  0  0  0 21
    8.7438    0.4993   -0.8903 H   0  0  0  0  0  0  0  0  0 22
    2.2915    0.0216    0.8902 H   0  0  0  0  0  0  0  0  0 23
    2.2917    0.0218   -0.8900 H   0  0  0  0  0  0  0  0  0 24
    4.3632    1.1851    0.0008 H   0  0  0  0  0  0  0  0  0 25
    6.0797   -2.0253   -0.0006 H   0  0  0  0  0  0  0  0  0 26
    7.4579   -1.3358    0.8893 H   0  0  0  0  0  0  0  0  0 27
    7.4577   -1.3351   -0.8904 H   0  0  0  0  0  0  0  0  0 28
    8.6977    3.3140    0.0012 H   0  0  0  0  0  0  0  0  0 29
   -0.4839   -0.7984   -0.0005 H   0  0  0  0  0  0  0  0  0 30
    2.9778   -3.4068    0.0001 H   0  0  0  0  0  0  0  0  0 31
   12.4271    1.3246   -0.0007 H   0  0  0  0  0  0  0  0  0 32
   11.1096    0.5251   -0.8907 H   0  0  0  0  0  0  0  0  0 33
   11.1100    0.5242    0.8891 H   0  0  0  0  0  0  0  0  0 34
   12.3810    3.5230    0.0004 H   0  0  0  0  0  0  0  0  0 35
   11.0327    4.2687    0.8909 H   0  0  0  0  0  0  0  0  0 36
   11.0323    4.2695   -0.8888 H   0  0  0  0  0  0  0  0  0 37
   -1.3359   -3.2817   -0.0007 H   0  0  0  0  0  0  0  0  0 38
  1 13  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  7  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5 10  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  8  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  8 12  1  0  0  0
  8 13  2  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 14  1  0  0  0
 11 15  1  0  0  0
 12 16  2  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
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 14 36  1  0  0  0
 14 37  1  0  0  0
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 15 33  1  0  0  0
 15 34  1  0  0  0
 16 38  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADACgmAIyBIAABECIAihSgAACCAAkIAAIiAEGCMgMJhIENQqCGSCkwBEIKYOISAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan

> <PUBCHEM_IUPAC_NAME>
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+

> <PUBCHEM_IUPAC_INCHIKEY>
LZBXPXAOYQVZEC-RIYZIHGNSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
218.167

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.335

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC1=COC=C1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CCC1=COC=C1)/C)C

> <PUBCHEM_CACTVS_TPSA>
13.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.167

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  16  8
12  16  8
8  12  8
8  13  8

$$$$
