ChEBI
  Mrv0541 02241222242D          

 14 13  0  0  1  0            999 V2000
    5.8153   -3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -3.8795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2408   -3.4765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9606   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -5.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -5.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606   -2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606   -3.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 14  1  6  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04072

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1

> <INCHI_KEY>
HHKPKXCSHMJWCF-WVBDSBKLSA-N

> <FORMULA>
C7H10O7

> <MOLECULAR_WEIGHT>
206.1501

> <EXACT_MASS>
206.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9764472232817676

> <JCHEM_AVERAGE_POLARIZABILITY>
17.258105682756835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.0135623636666664

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.805179537739236

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.166870337568587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066922204255973

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
40.4294

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04072

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Methylisocitric Acid

$$$$