Mrv0541 02231217192D          

 13 12  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    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  3   4  -1   9  -1  12  -1
M  END
> <DATABASE_ID>
DB03964

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H](C([O-])=O)C(=C\C([O-])=O)\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1-/t4-/m0/s1

> <INCHI_KEY>
InChIKey=WUUVSJBKHXDKBS-XDSMRRFISA-K

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
13.727164996741303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
186.98787745

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C6H3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3S)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.2361954026666666

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MASS>
187.0838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1739848025670323

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8873288013209795

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197592325078934

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
69.08000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-aconitate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-Aconitate Ion

$$$$