445463
  -OEChem-10051720103D

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   -2.3116   -1.1025   -0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7261    0.2563    0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7504   -1.2457    0.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5841   -0.0234   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6818    1.3948   -0.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9916   -0.0891    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.2264    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    0.4124   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -0.2915    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    0.3841   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -0.2963    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    0.3337   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698   -0.4282    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742    0.1693   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.2582   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7531   -1.3774    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0140   -0.2794    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03152

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
BVHPDIWLWHHJPD-RKQHYHRCSA-N

> <FORMULA>
C14H28O6

> <MOLECULAR_WEIGHT>
292.3685

> <EXACT_MASS>
292.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.905250039898337e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39282697686876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(octyloxy)oxane-2,4,5-triol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.788478169160266

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.326057034301938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079411309678

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.9522

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$