Mrv1909 05292013512D          

 31 33  0  0  0  0            999 V2000
    4.5992   -1.4075    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.7898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9691    0.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4587    0.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9691   -0.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.8634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2947    1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1214    1.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4587   -0.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3573    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    2.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -0.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    2.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -2.0893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5968   -0.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  3  5  1  6  0  0  0
  6 11  1  0  0  0  0
  2  7  1  6  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10 12  1  6  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  6  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  1  0  0  0
 16 21  1  6  0  0  0
  3 22  1  1  0  0  0
  9 23  1  6  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10  8  1  0  0  0  0
  6  5  1  0  0  0  0
  4 24  1  6  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  CHG  2   1   1  30  -1
M  END
> <DATABASE_ID>
DBSALT001279

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[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.Na/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);/q;+1/p-1/t10-,11-,12+,13+,16-,17-,18-,19-;/m1./s1

> <INCHI_KEY>
ZISJLHQNEVGTIU-RFEYTNPVSA-M

> <FORMULA>
C19H27NaO8

> <MOLECULAR_WEIGHT>
406.407

> <EXACT_MASS>
406.16036211

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999414012405769

> <JCHEM_AVERAGE_POLARIZABILITY>
39.05924025301276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-oxo-4-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}butanoate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.104253674

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
103.35

> <JCHEM_REFRACTIVITY>
100.79119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroestradiol f-18

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001279

> <NAME>
Artesunate sodium

> <DRUG_DRUGBANK_ID>
DB09274

> <DRUG_NAME>
Artesunate

> <CAS_NUMBER>
82864-68-4

> <UNII>
CN5E49Z611

$$$$