Mrv0541 02231219442D          

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   -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
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    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
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    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0
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  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
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 11  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0003448

> <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/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O2/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/h11-25,36-37,42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
OABQIJAIRYEICK-DKLMTRRASA-N

> <FORMULA>
C40H54O2

> <MOLECULAR_WEIGHT>
566.8556

> <EXACT_MASS>
566.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.66818893476193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
8.961547818666666

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089701559355495

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
194.16600000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-b,e-caroten-3'-one

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0003448

> <GENERIC_NAME>
3-Hydroxy-b,e-caroten-3'-one

$$$$