Mrv1652312081619472D          

 14 12  0  0  0  0            999 V2000
    0.2493   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001502

> <DATABASE_NAME>
drugbank

> <SMILES>
O.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2

> <INCHI_KEY>
YASYEJJMZJALEJ-UHFFFAOYSA-N

> <FORMULA>
C6H10O8

> <MOLECULAR_WEIGHT>
210.138

> <EXACT_MASS>
210.037567282

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.50640357527398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid hydrate

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001502

> <NAME>
Citric acid monohydrate

> <DRUG_DRUGBANK_ID>
DB04272

> <DRUG_NAME>
Citric acid

> <CAS_NUMBER>
5949-29-1

> <UNII>
2968PHW8QP

$$$$