Mrv1652304292205122D          

 37 37  0  0  1  0            999 V2000
    4.9446   13.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   13.1753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0246   12.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   11.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   12.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   12.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   11.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   10.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    9.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    8.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    9.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    8.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    7.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    6.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    7.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    6.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2150    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295    5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3584    5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    5.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   13.8427    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  2  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  1  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
  2 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=C[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O2/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/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22-/t33-/m0/s1

> <INCHI_KEY>
GTXRLWWQVRDMLK-NTMIIVPOSA-N

> <FORMULA>
C35H60O2

> <MOLECULAR_WEIGHT>
512.863

> <EXACT_MASS>
512.459331172

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.2746602438691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
13.155467417666669

> <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>
166.80210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0082152

> <GENERIC_NAME>
Chatenaytrienin 2

$$$$