Mrv1909 05292017382D          

 32 35  0  0  0  0            999 V2000
    1.1438    3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    4.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    4.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    4.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    4.0443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7083    2.8019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7140    3.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9910    2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    3.6367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794    2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5953    0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7177   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  8  4  1  6  0  0  0
 12  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  5  1  6  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10  6  1  1  0  0  0
 11  7  1  0  0  0  0
 13 11  1  0  0  0  0
 12  2  1  1  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  1  0  0  0
 21 24  1  0  0  0  0
 21 26  1  6  0  0  0
 23 24  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 15  1  0  0  0  0
 30 31  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03144

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CCC2[C@H](C)C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)OC(OC(C)=O)C22OCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O11/c1-8-4-5-12-9(2)18(31-19-15(25)13(23)14(24)16(30-19)17(26)27)32-20(29-10(3)22)21(12)11(8)6-7-28-21/h8-9,11-16,18-20,23-25H,4-7H2,1-3H3,(H,26,27)/t8-,9-,11?,12?,13-,14-,15+,16-,18?,19?,20?,21?/m0/s1

> <INCHI_KEY>
LTDIAIKZPVCAMR-PDZMIVMESA-N

> <FORMULA>
C21H32O11

> <MOLECULAR_WEIGHT>
460.476

> <EXACT_MASS>
460.19446185

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998310580637819

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72855950642995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(6S,10S)-13-(acetyloxy)-6,10-dimethyl-2,12-dioxatricyclo[7.4.0.0^{1,5}]tridecan-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.3832506676666665

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.223966127568625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2447134910190503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686564378732753

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
103.0072

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(4R,5S,9S,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03144

> <NAME>
Furano Acetate of Dihydroartemisinin Glucuronide

$$$$