164
  Mrv0541 02241213022D          

 19 19  0  0  0  0            999 V2000
   -2.4034    0.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9744    1.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2600    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 19  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06864

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C=CC=C(C(=O)CCC(O)=O)[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

> <INCHI_KEY>
QJYRAJSESKVEAE-PSASIEDQSA-N

> <FORMULA>
C11H12O6

> <MOLECULAR_WEIGHT>
240.2094

> <EXACT_MASS>
240.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9982950175723788

> <JCHEM_AVERAGE_POLARIZABILITY>
22.355227336156318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.3190482766666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.340411281613184

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.625212506826645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.135487152589675

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
57.88420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID

$$$$