Mrv1652306212101053D          

 47 50  0  0  0  0            999 V2000
    0.9133    2.7055   -3.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    1.8080   -2.6270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4723    0.3953   -2.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6015    0.5173   -1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.3153   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.1111   -2.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.1421   -0.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402   -1.4679    0.0086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8555   -2.1695    0.6851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2767   -1.3909    1.8683 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0957   -2.1134    2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -1.7728    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.5822    1.6360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7287   -1.0476    0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1700   -0.9240    1.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0954    0.0534    2.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4309    1.2911    1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    0.2568    2.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5308   -0.1873   -0.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9523   -0.6784   -2.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4847   -0.5907   -1.7778 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8300    2.8375   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    3.6953   -3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.2850   -4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    2.2815   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.7718   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -0.0022   -3.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.5945    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    0.2798   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -2.1533   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.2938    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -3.1515    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.3682   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -1.2841    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.3759    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -3.0169    3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -2.4242    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.0613    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -2.0925    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -0.6043    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -1.8929    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    0.0160    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.4028    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    0.8651   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -1.6674   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.0399   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.5474   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 14 19  1  0  0  0  0
 19 21  1  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
  7  5  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  2  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  3  1  0  0  0  0
 13 12  1  0  0  0  0
 21  3  1  0  0  0  0
 13 18  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  2  0  0  0  0
  2  1  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 11 10  1  0  0  0  0
 21 20  1  0  0  0  0
 10  9  1  0  0  0  0
 21 47  1  1  0  0  0
 19 44  1  1  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 13 38  1  6  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 14 39  1  6  0  0  0
 12 37  1  0  0  0  0
 11 36  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  3 27  1  6  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 16 42  1  1  0  0  0
 18 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0041095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])\[C@]2([H])[C@@]3([H])O[C@@]3([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1

> <INCHI_KEY>
FIICQHIPIFWHRY-HFOVYDPPSA-N

> <FORMULA>
C18H26O3

> <MOLECULAR_WEIGHT>
290.403

> <EXACT_MASS>
290.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.64177194598816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.0^{2,4}.0^{15,17}]octadec-12-en-7-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3598898669999997

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206391902468401

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
81.1324

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.0^{2,4}.0^{15,17}]octadec-12-en-7-one

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0041095

> <GENERIC_NAME>
cymatherelactone

$$$$