Mrv0541 02231218402D          

 14 13  0  0  1  0            999 V2000
   21.5646  -18.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8502  -20.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792  -20.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1357  -18.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7081  -19.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7067  -18.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9936  -18.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4212  -20.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5646  -18.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8502  -19.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2792  -19.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1357  -18.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9936  -18.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4212  -19.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03603

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1

> <INCHI_KEY>
DSLZVSRJTYRBFB-LLEIAEIESA-N

> <FORMULA>
C6H10O8

> <MOLECULAR_WEIGHT>
210.1388

> <EXACT_MASS>
210.037567296

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997621110983272

> <JCHEM_AVERAGE_POLARIZABILITY>
16.8047219717019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5410690508784013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.828604159491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.730704036921414

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
38.13840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03603

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucaric acid

$$$$