Mrv1572001271616262D          

 26 25  0  0  1  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  6  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 16 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11495

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C[C@@]([H])(C)CCCC(C)(C)OC)=C(\[H])/C(/C)=C(\[H])C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1

> <INCHI_KEY>
NFGXHKASABOEEW-GYMWBFJFSA-N

> <FORMULA>
C19H34O3

> <MOLECULAR_WEIGHT>
310.478

> <EXACT_MASS>
310.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25178935745596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.256231602333335

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.13957554268625

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
94.79249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-methoprene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11495

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
(S)-methoprene

> <SYNONYMS>
(7S)-Methoprene; isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate; S-Methoprene

$$$$