Mrv1652304292202352D          

 37 37  0  0  1  0            999 V2000
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  -12.4372    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6835    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7698    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1567    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5767    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9690    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2546    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5401    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8256    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6822    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6809    5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    5.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8097    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  1  0  0  0  0
  3  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  1  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  1 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC\C=C/CC\C=C/CCCCCCCCCCC1=C[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h16-17,20-21,32-33H,3-15,18-19,22-31H2,1-2H3/b17-16-,21-20-/t33-/m0/s1

> <INCHI_KEY>
SLIFFGRUNIQGDJ-ONCFVUMESA-N

> <FORMULA>
C35H62O2

> <MOLECULAR_WEIGHT>
514.879

> <EXACT_MASS>
514.474981236

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.28393423682785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-methyl-3-[(11Z,15Z)-triaconta-11,15-dien-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
13.51738907433333

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.470827754881434

> <JCHEM_PKA_STRONGEST_BASIC>
-6.879887748924185

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
165.68550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-methyl-3-[(11Z,15Z)-triaconta-11,15-dien-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0079567

> <GENERIC_NAME>
(+)-Muridienin 1

$$$$