Mrv1572004221604042D          

 25 28  0  0  1  0            999 V2000
    4.5141   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -0.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8064    0.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9421    0.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6391    0.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5179    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    1.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8026    1.7960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3814    1.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7354    1.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    2.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  6  0  0  0
  8  4  1  0  0  0  0
  9  2  1  1  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 14  3  1  1  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  6  0  0  0
 20 19  1  0  0  0  0
  8 21  1  1  0  0  0
  9 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 13 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13132

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13132

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Artemisinin

> <SYNONYMS>
Artemisinin; artemisinina

$$$$