Mrv1652304202019462D          

 42 43  0  0  0  0            999 V2000
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   -4.2868   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 41 38  2  0  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002193

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
IMFOMPZKWQBDLQ-DKLMTRRASA-N

> <FORMULA>
C40H52O2

> <MOLECULAR_WEIGHT>
564.8397

> <EXACT_MASS>
564.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.63200392800226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.49

> <JCHEM_LOGP>
9.572451591333333

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5058655287530005

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
193.3812000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
e,e-carotene-3,3'-dione

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002193

> <GENERIC_NAME>
E,e-Carotene-3,3'-dione

$$$$