25058136
  -OEChem-10051720573D

 38 37  0     0  0  0  0  0  0999 V2000
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    4.9666    2.3603   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    3.1420   -0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.2803    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.7334   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.1570    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -2.4635    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    0.4107    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.5035   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.8895   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.5462    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -3.6869   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    1.9736    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    2.1960   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -1.6479    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.5419   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.4120   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    0.6152    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -0.5908    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.1508   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -2.7686    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    0.0827    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    1.2722    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.9846   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6847    1.2582   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5110   -4.0741    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -3.4648   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    1.6062    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    2.8560    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8813    3.5394   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  0  0  0  0
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  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  5  8  1  0  0  0  0
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  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
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 14 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCCCC(CCO)CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2

> <INCHI_KEY>
VICIXNZSEUYGFV-UHFFFAOYSA-N

> <FORMULA>
C11H24O3

> <MOLECULAR_WEIGHT>
204.3065

> <EXACT_MASS>
204.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.279546144436604e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
25.21599529962454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxyethyl)nonane-1,9-diol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.8863957989999995

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.843936867816804

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843936867816804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4768007576490612

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
58.1469

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$