Mrv1652306242118173D          

 36 36  0  0  0  0            999 V2000
   -2.9934    1.4579   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.0808   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8617   -0.1174    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -1.0439    0.1408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1742   -1.1849   -0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3307   -0.0517    0.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1450   -0.2387   -0.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8229    1.0279    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1581    1.2509   -0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2204    0.4958    0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015   -0.9326   -0.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0501   -1.6135    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.5903    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.3082    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    1.9839   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    1.5801    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    2.0278    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.0196   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -1.1964    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    0.3360    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    0.4536   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -2.0153   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -0.9845    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -2.1802    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -1.3161   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.2067    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    0.8308   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -0.4374   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.9468    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    1.8865    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    2.3477   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.0199   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.6049    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    1.0027    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -1.4216    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.9278   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14  7  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  6  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  6  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-10(2)6-5-8-11-7-3-4-9-12(13)14-11/h10-11H,3-9H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
UBMFFGFEUOLSRP-LLVKDONJSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.02001256972719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-7-(4-methylpentyl)oxepan-2-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.5985111466666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0414980129559295

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.804500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-7-(4-methylpentyl)oxepan-2-one

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0005220

> <GENERIC_NAME>
(6R)-10-methyl-6-undecanolide

$$$$