Mrv1572004251603452D          

 69 71  0  0  0  0            999 V2000
   -0.1021    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    0.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378   -0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 29 28  1  0  0  0  0
 32 26  1  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 27  1  0  0  0  0
 33 31  2  0  0  0  0
 34 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  2  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 41 40  1  0  0  0  0
 43 37  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 44 40  1  0  0  0  0
 44 42  1  0  0  0  0
 45 41  1  0  0  0  0
 45 43  1  0  0  0  0
 46 42  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 52 51  1  0  0  0  0
 54 48  1  0  0  0  0
 54 49  1  0  0  0  0
 55 50  1  0  0  0  0
 55 51  1  0  0  0  0
 55 53  1  0  0  0  0
 56 52  1  0  0  0  0
 56 54  1  0  0  0  0
 57 53  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
 63 62  1  0  0  0  0
 65 59  1  0  0  0  0
 65 60  1  0  0  0  0
 66 61  1  0  0  0  0
 66 62  1  0  0  0  0
 66 64  1  0  0  0  0
 67 63  1  0  0  0  0
 67 65  2  0  0  0  0
 68 64  1  0  0  0  0
 68 67  1  0  0  0  0
 69 68  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007113

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CCC(C)CC1O.CC(C)C1CCC(C)CC1=O.CC1COC11CCC(C)CC1.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1.CC(C)C1CCC(C)CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2.C10H18O.C10H14O.C10H20O.C10H18O.C10H16O/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;1-8-3-5-10(6-4-8)9(2)7-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;3*1-7(2)9-5-4-8(3)6-10(9)11/h8-9,11-12H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;7-11H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;8H,4-6H2,1-3H3

> <INCHI_KEY>
NQSRBDFLQKBVKK-UHFFFAOYSA-N

> <FORMULA>
C62H108O7

> <MOLECULAR_WEIGHT>
965.539

> <EXACT_MASS>
964.809505818

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
23.723474226173213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 5-methyl-2-(propan-2-yl)cyclohexan-1-one; 5-methyl-2-(propan-2-yl)cyclohexyl acetate; 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.1053985573333325

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003223453074533

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.59680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-pulegone; (-)-menthyl acetate; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 3,9-epoxy-p-mentha-3,8-diene; menthol natural; p-menthan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
PEPPERMINT, OIL (MENTHA PIPERITA L.)

> <CAS>
8006-90-4

> <SYNONYMS>
Oils, peppermint

$$$$