Mrv0541 02231215462D          

 14 13  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  RAD  1   8   2
M  END
> <DATABASE_ID>
DB01848

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O7.Ca/c7-3(8)1-2(5(10)11)4(9)6(12)13;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);/q-1;+1/t2-,4+;/m0./s1

> <INCHI_KEY>
InChIKey=ZJKBMQLDNVJREQ-LEJBHHMKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10933791679032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
230.981768733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7CaO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S)-1,2,3-tricarboxypropoxy]calcio

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.1223

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
231.194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.286313328294083

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.722596323623395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2802329679163975

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
34.50170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S)-1,2,3-tricarboxypropoxy]calcio

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isocitrate Calcium Complex

$$$$