33037
  -OEChem-10051720183D

 24 23  0     1  0  0  0  0  0999 V2000
   -1.5332    1.6275    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.4350    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    0.9092   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.0014   -1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -2.1642   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.6532    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.1115    0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.0837   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    1.0900   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4632    0.4563    0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8071    0.1717   -0.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4463   -0.0466   -0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2065   -1.0727   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -0.5592   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.9623   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.3537    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.1080   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.8570   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    2.2408    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.1710    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.3829   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.6187   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -2.9622    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -2.0037    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  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
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03603

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$