PAY
  Mrv0541 02241214032D          

 23 22  0  0  0  0            999 V2000
   -3.0977   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -0.0797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9543    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.0797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4747    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -0.0797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9036    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 21  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 22  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08368

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
UEYGDIASMOPQFG-XLPZGREQSA-N

> <FORMULA>
C12H18O8

> <MOLECULAR_WEIGHT>
290.2665

> <EXACT_MASS>
290.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9950411341985212

> <JCHEM_AVERAGE_POLARIZABILITY>
27.234751226901075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.8128356626666668

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8506005883566217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3331109022648238

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
63.59630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
OCTANE-1,3,5,7-TETRACARBOXYLIC ACID

$$$$