68827
  -OEChem-10051722593D

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   -0.0882    0.2179   -0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1855    1.3234   -0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3016    0.8085   -0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8010    2.5229    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0232   -0.5876    0.9278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6603    1.9621    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    0.7824    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    3.0536    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.3230   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8713   -1.6894   -0.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9166   -0.6370   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    3.6752    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -1.2026    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    0.1884   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -3.0359    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2728    1.2244   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.1866    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.0728    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.4140   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13132

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1

> <INCHI_KEY>
BLUAFEHZUWYNDE-NNWCWBAJSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.336

> <EXACT_MASS>
282.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.433175836688754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0⁴,¹³.0⁸,¹³]hexadecan-10-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.114058047333332

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.427808040586903

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
68.6817

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-artemisinin

> <JCHEM_VEBER_RULE>
0

$$$$