5284513
  -OEChem-10051719153D

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   -3.6584    1.3564   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -0.0127   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    1.2086   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -2.0991    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    0.4410    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -2.3914   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    2.6817   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.2147    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.3653    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510    0.1770   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.7627    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.1181    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.2006    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.0681   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.0198    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.3957    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -0.3260   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0811   -0.3339   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3091   -1.7973    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0518   -3.2310   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2240    0.0172    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00459

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IHUNBGSDBOWDMA-AQFIFDHZSA-N/SDF?record_type=3d

> <SMILES>
COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

> <INCHI_KEY>
IHUNBGSDBOWDMA-AQFIFDHZSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.4293

> <EXACT_MASS>
326.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9941236102650642

> <JCHEM_AVERAGE_POLARIZABILITY>
38.576298292691945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.5870487256666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7716702030997595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820120196896342

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$