Mrv1652308171823572D          

 19 19  0  0  0  0            999 V2000
   -2.9587   -0.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6800   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1

> <INCHI_KEY>
QVJMXSGZTCGLHZ-HONBPKQLSA-N

> <FORMULA>
C16H26O3

> <MOLECULAR_WEIGHT>
266.3758

> <EXACT_MASS>
266.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.94963946097313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.88286426

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.221257456890154

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
78.4587

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
JH III

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0051811

> <GENERIC_NAME>
Juvenile hormone III

$$$$