6437243
 OpenBabel05082101102D

 51 53  0  0  1  0  0  0  0  0999 V2000
    5.8205   -1.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -1.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    3.2708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    2.8508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3886    4.0439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2246    3.1082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0843    3.4335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3827    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    4.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    4.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331    4.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   -2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516   -3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -4.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    4.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    3.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    4.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    4.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    4.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    4.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    4.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    3.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    3.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    4.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    4.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315   -0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    0.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    0.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -2.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -3.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   -3.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -2.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -4.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508   -5.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -4.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  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 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437243

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
452

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAGAAAAYMGAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgABBIAIQACEAAEgAAIIAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-5-(2,3-dimethyl-3-tricyclo[2.2.1.0<SUP>2,6</SUP>]heptanyl)-2-methylpent-2-enyl] butanoate

>  <PUBCHEM_IUPAC_NAME>
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid [(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O2/c1-5-7-17(20)21-12-13(2)8-6-9-18(3)14-10-15-16(11-14)19(15,18)4/h8,14-16H,5-7,9-12H2,1-4H3/b13-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
QDSFSPZPVZEBGR-MDWZMJQESA-N

>  <PUBCHEM_XLOGP3_AA>
5.4

>  <PUBCHEM_EXACT_MASS>
290.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
290.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OCC(=CCCC1(C2CC3C1(C3C2)C)C)C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
4  8  3
5  9  3
6  12  3

$$$$
