44154170
 OpenBabel05082101102D

 41 42  0  0  1  0  0  0  0  0999 V2000
    3.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  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 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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44154170

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
348

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAAAAAADUSAmAAyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyGCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl benzoate

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O2/c1-13-9-11-15(12-10-13)17(2,3)19-16(18)14-7-5-4-6-8-14/h4-9,15H,10-12H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SNCWRHHQNIWULG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
258.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  4  3

$$$$
