5288795
  -OEChem-10051721163D

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    5.2316   -1.3072   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    0.9034    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.1675   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    2.0961   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.4413   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    3.2244    0.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1040    2.7139    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -1.1520    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -2.4586   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    4.3636   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    2.1464    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -3.2192    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.8841    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.2594    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    1.0916   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.0276    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -1.8005   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9285   -0.4511   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    2.5114   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2183    3.5554    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0909   -2.0495    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08175

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(C)(C)CCC[C@@](C)([H])C\C=C\C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1

> <INCHI_KEY>
MNYBEULOKRVZKY-ATCPXPEISA-N

> <FORMULA>
C16H28O3

> <MOLECULAR_WEIGHT>
268.3917

> <EXACT_MASS>
268.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.993483658012074

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10682010743296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.103621233666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8168431409710015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1404774421438475

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
80.856

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$