Mrv1572004251603172D          

 22 22  0  0  1  0            999 V2000
   -6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8927   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4802   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  6  0  0  0
 19 16  1  6  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM021584

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CCCCCCCCCC)O[C@]1([H])CCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1

> <INCHI_KEY>
HFOFYNMWYRXIBP-RBUKOAKNSA-N

> <FORMULA>
C19H38O

> <MOLECULAR_WEIGHT>
282.512

> <EXACT_MASS>
282.292265844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97042797623559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-decyl-3-(5-methylhexyl)oxirane

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
7.453062407333334

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202560190045613

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
88.68969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-decyl-3-(5-methylhexyl)oxirane

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Methyl-octadecane

$$$$