14059042
  DSViewer          3D                             0

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.5827   -4.7489   -0.1081 O   0  0  0  0  0  0  0  0  0  1
    2.1401    1.6726    0.3342 C   0  0  0  0  0  0  0  0  0  2
    1.4234    2.9944    0.3917 C   0  0  3  0  0  0  0  0  0  3
    1.6005    2.2319   -0.9575 C   0  0  3  0  0  0  0  0  0  4
    3.6584    1.9644    0.3767 C   0  0  3  0  0  0  0  0  0  5
    3.5186    3.3048   -0.4049 C   0  0  0  0  0  0  0  0  0  6
    2.4693    4.1133    0.4350 C   0  0  0  0  0  0  0  0  0  7
    2.7655    2.8960   -1.7203 C   0  0  0  0  0  0  0  0  0  8
    1.4110    0.4624    0.9698 C   0  0  0  0  0  0  0  0  0  9
    4.5868    0.9407   -0.3646 C   0  0  0  0  0  0  0  0  0 10
    4.1881    2.1950    1.8062 C   0  0  0  0  0  0  0  0  0 11
    4.6365   -0.4088    0.3873 C   0  0  0  0  0  0  0  0  0 12
    5.6396   -1.3445   -0.2164 C   0  0  0  0  0  0  0  0  0 13
    5.6165   -2.6365    0.1206 C   0  0  0  0  0  0  0  0  0 14
    4.5689   -3.1542    1.0699 C   0  0  0  0  0  0  0  0  0 15
    6.6066   -3.5552   -0.4325 C   0  0  0  0  0  0  0  0  0 16
    0.7215    1.7616   -1.4203 H   0  0  0  0  0  0  0  0  0 17
    0.4293    3.0364    0.8579 H   0  0  0  0  0  0  0  0  0 18
    4.4654    3.8371   -0.5673 H   0  0  0  0  0  0  0  0  0 19
    3.3284    2.1983   -2.3404 H   0  0  0  0  0  0  0  0  0 20
    2.4555    3.7498   -2.3228 H   0  0  0  0  0  0  0  0  0 21
    2.1397    5.0293   -0.0552 H   0  0  0  0  0  0  0  0  0 22
    2.8113    4.3435    1.4441 H   0  0  0  0  0  0  0  0  0 23
    2.0278   -0.4301    0.8649 H   0  0  0  0  0  0  0  0  0 24
    0.4577    0.3059    0.4651 H   0  0  0  0  0  0  0  0  0 25
    1.2339    0.6588    2.0273 H   0  0  0  0  0  0  0  0  0 26
    4.2013    0.7740   -1.3704 H   0  0  0  0  0  0  0  0  0 27
    5.5943    1.3523   -0.4246 H   0  0  0  0  0  0  0  0  0 28
    5.2590    2.3947    1.7696 H   0  0  0  0  0  0  0  0  0 29
    4.0053    1.3059    2.4098 H   0  0  0  0  0  0  0  0  0 30
    3.6750    3.0476    2.2512 H   0  0  0  0  0  0  0  0  0 31
    4.9075   -0.2238    1.4268 H   0  0  0  0  0  0  0  0  0 32
    3.6511   -0.8727    0.3452 H   0  0  0  0  0  0  0  0  0 33
    6.3812   -0.9739   -0.9241 H   0  0  0  0  0  0  0  0  0 34
    4.7122   -4.2240    1.2216 H   0  0  0  0  0  0  0  0  0 35
    3.5785   -2.9767    0.6508 H   0  0  0  0  0  0  0  0  0 36
    4.6566   -2.6374    2.0256 H   0  0  0  0  0  0  0  0  0 37
    7.3631   -3.1915   -1.1279 H   0  0  0  0  0  0  0  0  0 38
  1 16  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 18  1  0  0  0
  4  8  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14059042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYMGAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAEgAAAIAAQAAAAAAgAAIAYMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methyl-pent-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methyl-2-pentenal

> <PUBCHEM_IUPAC_NAME>
(E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methyl-pent-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methyl-pent-2-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5+

> <PUBCHEM_IUPAC_INCHIKEY>
SHEUEEZGXLCROM-BJMVGYQFSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
218.167

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.335

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(C2CC3C1(C3C2)C)C)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CCC1(C2CC3C1(C3C2)C)C)/C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <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>
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>
3  7  3
4  8  3
5  11  3

$$$$
