Mrv1909 09092019192D          

 23 16  0  0  0  0            999 V2000
    2.8439   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -3.2211    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9966   -3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -3.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.3960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5597   -1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -2.3960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -2.4317    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.6230    1.6877    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.0604    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6489    2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6489    3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    2.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    1.6431    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    3.7651   -2.5210    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  6  0  0  0
  3 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  6  0  0  0
 14 21  2  0  0  0  0
M  CHG  8   2  -1   7  -1  11   1  12   1  13  -1  18  -1  22   1  23   1
M  END
> <DATABASE_ID>
DB15819

> <DATABASE_NAME>
drugbank

> <SMILES>
[H+].[H+].O.[K+].[K+].N[C@@H](CC([O-])=O)C([O-])=O.N[C@@H](CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C4H7NO4.2K.H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;;1H2/q;;2*+1;/p-2/t2*2-;;;/m00.../s1

> <INCHI_KEY>
YKZPPPNXRZHVGX-PXYKVGKMSA-L

> <FORMULA>
C8H14K2N2O9

> <MOLECULAR_WEIGHT>
360.402

> <EXACT_MASS>
359.99734302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9896009128120873

> <JCHEM_AVERAGE_POLARIZABILITY>
10.566143655868842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium dihydrogen bis((2S)-2-aminobutanedioate) hydrate

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010492

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
106.28

> <JCHEM_REFRACTIVITY>
48.206900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15819

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Potassium aspartate

> <SYNONYMS>
Aspartate potassium; L-aspartate potassium; Monopotassium aspartate hemihydrate; Potassium aspartate; Potassium aspartate hemihydrate; Potassium hydrogen aspartate hemihydrate

> <PRODUCTS>
C-1000 Plus Zinc & Potassium

$$$$