44135702
 OpenBabel05082101102D

 90 93  0  0  1  0  0  0  0  0999 V2000
    5.5552    2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   12.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762   12.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    6.7843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7347    6.3642    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1232    7.5574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9593    6.6217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8190    6.9470    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1174    5.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    7.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    7.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    6.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    5.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   17.4421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6994   16.9333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5593   18.4080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8227   19.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   16.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   17.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   17.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   16.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   15.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   18.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   15.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356   14.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   13.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   13.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672   12.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7717   11.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    6.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    8.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    6.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    5.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    5.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    8.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    8.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    7.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    8.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    8.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    6.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    6.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    7.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    8.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    7.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    5.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275    4.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    3.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    3.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    3.6583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    2.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    2.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   16.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   17.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   19.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   19.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   16.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   16.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   18.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   16.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   17.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   16.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   15.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   15.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   18.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   19.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   15.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675   14.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326   15.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   13.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   14.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   14.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   13.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   13.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   11.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365   10.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883   11.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 35  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 15  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  2  3  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 62  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 26  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 29  2  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
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 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 32  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  3  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44135702

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
832

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAGAAAAYMGDBgwAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] acetate;[2-methyl-5-(2-methyl-3-methylene-norbornan-2-yl)pent-2-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] ester;acetic acid [2-methyl-5-(2-methyl-3-methylene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(2,3-dimethyl-3-tricyclo[2.2.1.0<SUP>2,6</SUP>]heptanyl)-2-methylpent-2-enyl] acetate;[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] acetate;[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] ethanoate;[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] ester;acetic acid [2-methyl-5-(2-methyl-3-methylene-norbornan-2-yl)pent-2-enyl] ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
ZUPBLUYKASBIGF-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
524.38656

>  <PUBCHEM_MOLECULAR_FORMULA>
C34H52O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
524.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)C.CC(=CCCC1(C2CC3C1(C3C2)C)C)COC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)C.CC(=CCCC1(C2CC3C1(C3C2)C)C)COC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.38656

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
38

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  17  1
20  24  3
21  28  3
22  26  3
32  34  1
6  10  3
7  11  3
8  14  3

$$$$
