6430763
  DSViewer          3D                             0

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6302   -1.3857   -0.7885 O   0  0  0  0  0  0  0  0  0  1
    1.7836   -2.3292    0.2965 O   0  0  0  0  0  0  0  0  0  2
    5.4351    0.8276    0.3926 C   0  0  2  0  0  0  0  0  0  3
    5.6532   -0.6019    0.2798 C   0  0  3  0  0  0  0  0  0  4
    6.2797    0.1676    1.5391 C   0  0  0  0  0  0  0  0  0  5
    4.3265   -1.3310    0.4951 C   0  0  1  0  0  0  0  0  0  6
    3.9208    1.0035    0.7448 C   0  0  0  0  0  0  0  0  0  7
    3.6401   -0.3427    1.4724 C   0  0  0  0  0  0  0  0  0  8
    6.0949    1.8892   -0.5251 C   0  0  0  0  0  0  0  0  0  9
    4.5363   -2.7441    1.0902 C   0  0  0  0  0  0  0  0  0 10
    7.5774    1.5440   -0.7869 C   0  0  0  0  0  0  0  0  0 11
    6.0193    3.2653    0.1627 C   0  0  0  0  0  0  0  0  0 12
    2.3091   -1.9382   -0.7504 C   0  0  0  0  0  0  0  0  0 13
    1.5310   -2.0381   -2.0311 C   0  0  0  0  0  0  0  0  0 14
    6.3887   -0.9782   -0.4438 H   0  0  0  0  0  0  0  0  0 15
    7.3536    0.3388    1.6126 H   0  0  0  0  0  0  0  0  0 16
    5.8627    0.0383    2.5379 H   0  0  0  0  0  0  0  0  0 17
    3.7573    1.8576    1.4021 H   0  0  0  0  0  0  0  0  0 18
    3.3094    1.1116   -0.1511 H   0  0  0  0  0  0  0  0  0 19
    2.5715   -0.5388    1.5602 H   0  0  0  0  0  0  0  0  0 20
    4.0975   -0.3699    2.4614 H   0  0  0  0  0  0  0  0  0 21
    5.5558    1.9299   -1.4813 H   0  0  0  0  0  0  0  0  0 22
    5.0570   -2.6634    2.0443 H   0  0  0  0  0  0  0  0  0 23
    5.1313   -3.3442    0.4017 H   0  0  0  0  0  0  0  0  0 24
    3.5685   -3.2213    1.2443 H   0  0  0  0  0  0  0  0  0 25
    8.0191    2.3026   -1.4329 H   0  0  0  0  0  0  0  0  0 26
    7.6439    0.5704   -1.2727 H   0  0  0  0  0  0  0  0  0 27
    8.1168    1.5148    0.1598 H   0  0  0  0  0  0  0  0  0 28
    6.4814    4.0174   -0.4766 H   0  0  0  0  0  0  0  0  0 29
    6.5471    3.2252    1.1155 H   0  0  0  0  0  0  0  0  0 30
    4.9759    3.5283    0.3365 H   0  0  0  0  0  0  0  0  0 31
    0.5537   -2.4768   -1.8298 H   0  0  0  0  0  0  0  0  0 32
    2.0724   -2.6672   -2.7377 H   0  0  0  0  0  0  0  0  0 33
    1.4013   -1.0430   -2.4566 H   0  0  0  0  0  0  0  0  0 34
  6  1  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAGAAAAYAAAAAwAAAAAAAAAAAAAAAAGgAAAAAAD0SAgAACCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwNAPgAAAAAAAAADAAAAAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,4R)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,4R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] ester

> <PUBCHEM_IUPAC_NAME>
[(1R,4R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,4R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,4R)-1-isopropyl-4-methyl-4-bicyclo[3.1.0]hexanyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYCFGFMJUUNKBN-PQDIPPBSSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
196.146

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.286

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C12CCC(C1C2)(C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@]12CC[C@@](C1C2)(C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
6  1  6
3  9  5
4  15  3

$$$$