5287432
  -OEChem-10051720523D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.6863    0.2748    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    2.8275    0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.2373    1.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    1.4773   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    0.8413    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.6535   -1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.5415    0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9140    0.4157    0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6009   -0.6966    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.8115    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.7473   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -1.7352   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.6657    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    1.6341   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -1.7198   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -1.2222    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.1697   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    0.8031    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    1.3333   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.7879   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -2.6484   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -2.6975    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -1.6451   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -2.5433   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -1.9013   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.2315    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.5042    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    3.5549   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    1.7481   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06864

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QJYRAJSESKVEAE-PSASIEDQSA-N/SDF?record_type=3d

> <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

$$$$