Mrv1652304292205122D          

 39 39  0  0  1  0            999 V2000
   -0.6212    1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    2.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2333    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9270    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066    3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5775    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098    7.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420    8.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    9.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    9.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   10.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066   11.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8625   12.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948   13.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCCCCCC1=C[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16-,21-20-/t35-/m0/s1

> <INCHI_KEY>
BOWRZSGIKPRYCT-YYYDTODKSA-N

> <FORMULA>
C37H64O2

> <MOLECULAR_WEIGHT>
540.917

> <EXACT_MASS>
540.490631301

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52926635251386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-[(13Z,17Z,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
14.044604747666666

> <ALOGPS_LOGS>
-7.84

> <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>
176.00410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-[(13Z,17Z,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0082154

> <GENERIC_NAME>
Chatenaytrienin 4

$$$$