1549107
  -OEChem-10051719563D

 42 41  0     0  0  0  0  0  0999 V2000
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    1.8069   -1.5570    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.4089    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.6076   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.8493   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.5546   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -2.5295    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.2195    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -3.8434   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.3829   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.5904    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.2865    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    1.5403    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.2059   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    2.4782    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.1635    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.0147    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.0646    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.8028    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.5982    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.4620   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -1.6569   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.0954   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.0016   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -3.3751   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -4.5753   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -4.3350    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -3.5776   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.0112   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    0.5238    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0986   -0.8221    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    2.2223    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    1.5132   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.8272    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    2.6514    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    2.0312    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    3.4438    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    2.9581   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    2.5947    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.4231    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    2.4918   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
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 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02509

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-

> <INCHI_KEY>
CRDAMVZIKSXKFV-FBXUGWQNSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3896104446431846e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.636807934215472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.1620975709999986

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.98469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$