137
  Mrv0541 02231214282D          

 42 43  0  0  1  0            999 V2000
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    9.6200    8.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3344    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3344    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7469    5.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0475   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00137

> <DATABASE_NAME>
drugbank

> <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/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
InChIKey=KBPHJBAIARWVSC-DKLMTRRASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78858976064993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
568.428031036

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H56O2

> <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-ol

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
568.8714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.06340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthophyll

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00137

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Xanthophyll

$$$$