Mrv2304 11152321062D          

 26 29  0  0  1  0            999 V2000
    1.3752   -1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -0.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.1047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2370    0.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8366   -0.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4448   -0.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5397    0.9515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0464    1.1036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6509    1.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2736    0.3942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3018    1.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  0  0  0  0
 14  3  1  6  0  0  0
  4  5  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 10  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8 21  1  1  0  0  0
 10  8  1  0  0  0  0
  9 22  1  6  0  0  0
 11  9  1  0  0  0  0
  9 12  1  1  0  0  0
 10 23  1  6  0  0  0
 15 10  1  0  0  0  0
 11 24  1  6  0  0  0
 15 11  1  0  0  0  0
 12 25  1  6  0  0  0
 12 16  1  1  0  0  0
 12 17  1  0  0  0  0
 13 26  1  1  0  0  0
 15 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11638

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11638

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Artenimol

> <SYNONYMS>
Artenimol; beta-Dihydroartemisinin; Dihydroartemisinin

> <PRODUCTS>
Eurartesim

$$$$