Mrv1909 05292017212D          

 32 36  0  0  0  0            999 V2000
    2.9564   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.1520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2895    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3930   -0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1096   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    1.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2406    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    0.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6998    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    2.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    2.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9277    1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    3.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3193    2.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2524    3.5291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7654    1.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    3.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    2.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    4.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    4.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315    3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    2.7093    0.0000 O   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  1  0  0  0
  8  4  1  0  0  0  0
  9  2  1  6  0  0  0
 10  6  1  6  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  0  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  1  0  0  0  0
 13 16  1  1  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  1  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  1  0  0  0
 25 23  1  0  0  0  0
 21 25  1  0  0  0  0
 25 29  1  1  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03143

> <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)O[C@H]3OC4(C)CC[C@H]1[C@]23OO4

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

> <INCHI_KEY>
ZPXMEOGHWWIMAF-AOFKKTMHSA-N

> <FORMULA>
C21H32O11

> <MOLECULAR_WEIGHT>
460.476

> <EXACT_MASS>
460.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.932787540896805e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
45.65789354591341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.387704409

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.223966129891974

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.217840963204028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686564378727502

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
102.18999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e+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>
DBMET03143

> <NAME>
Dihydroartemisinin Glucuronide

$$$$