503982
  -OEChem-05122314523D

 55 55  0     1  0  0  0  0  0999 V2000
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   -6.1791   -1.6471    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3833    3.1149   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841   -0.5216   -0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.3643   -0.1289 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6873    1.1180   -0.5457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0045    0.4516   -0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0752   -1.0124   -0.5378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8032   -1.7743   -0.1701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5497   -1.0190   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.4142    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    2.5947   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.2912    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.3416    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -0.3348    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    0.3769    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.3907    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    0.3041   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -0.4302    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    0.2344   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1036    0.0392   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    1.1317   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278    0.5202    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753   -1.0802   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.9782   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.6085   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -1.9684    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    1.4454    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -0.0418    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088    3.1744   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    2.7445    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2041    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -1.3697    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.3512   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    1.3925    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181    1.9816   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.3708    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.3814    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -1.5917    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -2.9196   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6331    0.4716   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -0.4725    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -1.4109    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675    2.5884   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    0.3951   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    1.3244    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -0.5138    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3/t13-,14-,15+,16+/m0/s1

> <INCHI_KEY>
TYTARGBBJQKLAJ-QKPAOTATSA-N

> <FORMULA>
C16H33NO5

> <MOLECULAR_WEIGHT>
319.442

> <EXACT_MASS>
319.235873167

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0006751725885041

> <JCHEM_AVERAGE_POLARIZABILITY>
37.555367837076076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol

> <JCHEM_LOGP>
0.25049498099999984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
93.39000000000001

> <JCHEM_REFRACTIVITY>
85.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$