249573
  -OEChem-10261503002D

 43 44  0     1  0  0  0  0  0999 V2000
    4.8978   -1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    0.7362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4108    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    1.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1566   -0.2638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7206   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6298   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675    2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5086   -0.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -0.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    1.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    0.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    0.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -0.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -0.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    3.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    3.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    3.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    4.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    3.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    2.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -3.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -2.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -3.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -4.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -3.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
249573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid [(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester

> <PUBCHEM_IUPAC_NAME>
[(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid [(1S,2R,4R)-1,7,7-trimethylnorbornan-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MPYYVGIJHREDBO-LALPHHSUSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
238.19328

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
238.36574

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.19328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  10  5
5  18  5

$$$$
