12814875
  -OEChem-11152316063D

 44 47  0     1  0  0  0  0  0999 V2000
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    0.9918   -1.3516   -1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.9932    1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -2.7727   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.1956    0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8190    1.3097   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4945    0.6790    0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2782    2.7705   -0.3729 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0074   -1.2191   -0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6905    1.8799    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.4628    0.2728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3087    1.3324   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    2.8821    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -1.1915    0.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0504    0.0062   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -1.4351   -0.9358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4715    3.3519   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -1.1367    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -2.4148    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    1.1141   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.0452   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    3.4449   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.9830    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    2.3763    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.5779    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.0357    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    2.0542   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.7175    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    2.7263    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    3.9008    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.0991    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.1486   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.1411   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    4.4014   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    2.8283   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    3.3220   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -0.4078    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -1.6172    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.8924    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -3.2956    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -2.2673    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -2.6522   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -3.0389    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
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  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
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  5 44  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
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 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11638

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)CC[C@@]2([H])[C@@]([H])(C)[C@@]([H])(O)O[C@]3([H])O[C@]4(C)CC[C@]1([H])[C@]23OO4

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14+,15+/m1/s1

> <INCHI_KEY>
BJDCWCLMFKKGEE-ITYWPALDSA-N

> <FORMULA>
C15H24O5

> <MOLECULAR_WEIGHT>
284.352

> <EXACT_MASS>
284.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011255491407803219

> <JCHEM_AVERAGE_POLARIZABILITY>
30.19267900871786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol

> <JCHEM_LOGP>
2.838265516666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.114969558644466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.06071231504891

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
69.9093

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol

> <JCHEM_VEBER_RULE>
0

$$$$