Mrv1909 01022017132D          

 30 31  0  0  0  0            999 V2000
    2.1434    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 13 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07579

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(OCC(CO1)OC(=O)NCCNC(=O)OC1COC(C)(OC1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)

> <INCHI_KEY>
HAVIIPIIAVTNFO-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O12

> <MOLECULAR_WEIGHT>
436.37

> <EXACT_MASS>
436.132924221

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.99987417997101

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9763555036285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[2-({[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}amino)ethyl]carbamoyl}oxy)-2-methyl-1,3-dioxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.24497989666666783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2251317419320573

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6230718313732613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.806455519853885

> <JCHEM_POLAR_SURFACE_AREA>
188.18

> <JCHEM_REFRACTIVITY>
91.5682

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane

$$$$