6427498
  DSViewer          3D                             0

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.4267   -4.2563   -0.1118 O   0  0  0  0  0  0  0  0  0  1
    3.7665   -5.8188   -0.1620 O   0  0  0  0  0  0  0  0  0  2
    1.8909    3.4600    1.0906 C   0  0  1  0  0  0  0  0  0  3
    3.1852    2.7651    0.5933 C   0  0  2  0  0  0  0  0  0  4
    2.5548    4.7723   -0.5672 C   0  0  1  0  0  0  0  0  0  5
    2.2753    4.9399    0.9863 C   0  0  0  0  0  0  0  0  0  6
    0.7393    3.3275    0.0532 C   0  0  0  0  0  0  0  0  0  7
    3.4424    3.5769   -0.6169 C   0  0  0  0  0  0  0  0  0  8
    1.1799    4.3063   -1.0710 C   0  0  0  0  0  0  0  0  0  9
    2.9591    1.2329    0.3925 C   0  0  0  0  0  0  0  0  0 10
    4.3499    2.9654    1.5879 C   0  0  0  0  0  0  0  0  0 11
    4.5963    3.5894   -1.2844 C   0  0  0  0  0  0  0  0  0 12
    4.2051    0.4646   -0.0977 C   0  0  0  0  0  0  0  0  0 13
    3.8319   -0.9876   -0.1725 C   0  0  0  0  0  0  0  0  0 14
    4.7525   -1.9504   -0.1910 C   0  0  0  0  0  0  0  0  0 15
    4.3051   -3.3819   -0.2352 C   0  0  0  0  0  0  0  0  0 16
    6.2192   -1.6170   -0.1270 C   0  0  0  0  0  0  0  0  0 17
    4.9765   -5.5753   -0.0836 C   0  0  0  0  0  0  0  0  0 18
    5.9588   -6.7011    0.0524 C   0  0  0  0  0  0  0  0  0 19
    1.5948    3.0777    2.0773 H   0  0  0  0  0  0  0  0  0 20
    2.9449    5.6419   -1.1128 H   0  0  0  0  0  0  0  0  0 21
    1.4611    5.6264    1.2183 H   0  0  0  0  0  0  0  0  0 22
    3.1564    5.2107    1.5681 H   0  0  0  0  0  0  0  0  0 23
    0.6633    2.3068   -0.3217 H   0  0  0  0  0  0  0  0  0 24
   -0.2153    3.6286    0.4848 H   0  0  0  0  0  0  0  0  0 25
    0.4870    5.1428   -1.1618 H   0  0  0  0  0  0  0  0  0 26
    1.2620    3.7960   -2.0307 H   0  0  0  0  0  0  0  0  0 27
    2.6485    0.8061    1.3461 H   0  0  0  0  0  0  0  0  0 28
    2.1649    1.0988   -0.3420 H   0  0  0  0  0  0  0  0  0 29
    5.2416    2.4661    1.2092 H   0  0  0  0  0  0  0  0  0 30
    4.0795    2.5413    2.5549 H   0  0  0  0  0  0  0  0  0 31
    4.5515    4.0305    1.7023 H   0  0  0  0  0  0  0  0  0 32
    5.4288    2.9728   -0.9454 H   0  0  0  0  0  0  0  0  0 33
    4.7073    4.2161   -2.1693 H   0  0  0  0  0  0  0  0  0 34
    4.5019    0.8247   -1.0827 H   0  0  0  0  0  0  0  0  0 35
    5.0282    0.6026    0.6034 H   0  0  0  0  0  0  0  0  0 36
    2.7777   -1.2621   -0.2129 H   0  0  0  0  0  0  0  0  0 37
    3.8036   -3.5724   -1.1840 H   0  0  0  0  0  0  0  0  0 38
    3.6127   -3.5674    0.5860 H   0  0  0  0  0  0  0  0  0 39
    6.8030   -2.5370   -0.1542 H   0  0  0  0  0  0  0  0  0 40
    6.4303   -1.0806    0.7982 H   0  0  0  0  0  0  0  0  0 41
    6.4877   -0.9916   -0.9784 H   0  0  0  0  0  0  0  0  0 42
    5.4250   -7.6514    0.0556 H   0  0  0  0  0  0  0  0  0 43
    6.5106   -6.5918    0.9860 H   0  0  0  0  0  0  0  0  0 44
    6.6556   -6.6792   -0.7856 H   0  0  0  0  0  0  0  0  0 45
  1 16  1  0  0  0
  1 18  1  0  0  0
  2 18  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 20  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 12  2  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
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 10 28  1  0  0  0
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 11 31  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
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 15 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAMAgMAPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-2-methyl-5-[(1R,2R,4S)-2-methyl-3-methylene-norbornan-2-yl]pent-2-enyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E)-2-methyl-5-[(1S,3R,4R)-3-methyl-2-methylene-3-bicyclo[2.2.1]heptanyl]pent-2-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(E)-2-methyl-5-[(1S,3R,4R)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-enyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-2-methyl-5-[(1S,3R,4R)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-enyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E)-2-methyl-5-[(1R,2R,4S)-2-methyl-3-methylene-norbornan-2-yl]pent-2-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+/t15-,16+,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCFGRZLLBGMERD-FOMYDKTDSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
262.193

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CC[C@@]1([C@@H]2CC[C@@H](C2)C1=C)C)/COC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3  20  5
4  11  5
5  21  6

$$$$
