Mrv1572004061616182D          

 30 33  0  0  0  0            999 V2000
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   -1.1526    0.3701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2753    0.3701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1526   -0.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -0.8699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4782    1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4762    1.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3049    1.3012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2753   -0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5408    1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9140    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2084    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2740   -2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4160   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  6  0  0  0
  5 10  1  0  0  0  0
  1  6  1  6  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9 11  1  6  0  0  0
 10  3  1  0  0  0  0
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 13  8  1  0  0  0  0
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 18  9  1  0  0  0  0
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  2 21  1  1  0  0  0
  8 22  1  6  0  0  0
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  9 17  1  0  0  0  0
  9  7  1  0  0  0  0
  5  4  1  0  0  0  0
  3 23  1  6  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09274

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1

> <INCHI_KEY>
FIHJKUPKCHIPAT-AHIGJZGOSA-N

> <FORMULA>
C19H28O8

> <MOLECULAR_WEIGHT>
384.425

> <EXACT_MASS>
384.178417862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46300362523707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0⁴,¹³.0⁸,¹³]hexadecan-10-yl]oxy}butanoic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.104253674

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.768142988199547

> <JCHEM_PKA_STRONGEST_BASIC>
-4.177948164471451

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
89.95409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artesunate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09274

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Artesunate

> <SYNONYMS>
Artesunate; Artesunato; Artesunatum; Artesunic acid; AS; butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester; dihydroqinghasu hemsuccinate; Succinyl dihydroartemisinin

> <PRODUCTS>
Artesunate; Artesunate - Amivas

> <SALTS>
Artesunate sodium

$$$$