448271
  -OEChem-10051721023D

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   -4.1424   -0.8468   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -3.2455    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -0.5541   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.2572    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -0.0125   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.8286   -0.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4789   -0.1059    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    1.9326   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07416

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
JCEXPOMAGTUEEX-AWEZNQCLSA-N

> <FORMULA>
C16H30O5

> <MOLECULAR_WEIGHT>
302.4064

> <EXACT_MASS>
302.20932407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6333353856751295e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26483351235683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.5562891470000006

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784012018386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772731431567

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
80.27989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$