1712076
  -OEChem-10051719523D

 31 30  0     1  0  0  0  0  0999 V2000
    3.7085    0.7137    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    0.8183    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.0427    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.1694   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    1.0825    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.4458   -0.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8697   -0.3555   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -1.3350    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    1.4054    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -0.8675    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -2.0344   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    1.7706   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    1.0950    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -0.7854    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.0403   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    2.0241   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    1.3407    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.2859   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    0.5682   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.9926   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -0.8637   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.1205    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -1.8580    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -2.0247    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.9832   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967    1.6222    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    2.3559   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.8576    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.1882    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.9456    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -2.1021   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](CCCC(C)(C)O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1

> <INCHI_KEY>
XSNQECSCDATQEL-SECBINFHSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.563209604145247e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
19.924930713399462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2,6-dimethyloct-7-en-2-ol

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.8192107440000003

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530762112910292

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544446518130383

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.587599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$