441476
  -OEChem-10051720193D

 23 23  0     1  0  0  0  0  0999 V2000
    0.3232   -1.2449    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    2.3421    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    1.2626    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.1700   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -2.4603    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    0.7692   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -1.0780    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.1816   -0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3473    1.1766   -0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8270   -0.0846    0.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9667   -0.1290   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0564   -1.3400   -0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4091   -0.2252   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    1.2475   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    2.0514   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -0.0347    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.2307   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -1.5222   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    3.1182   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    2.0764    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.6465   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.1969    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.7246   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  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 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03652

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-DTEWXJGMSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998903561164441

> <JCHEM_AVERAGE_POLARIZABILITY>
16.369534945317536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686336570225478

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$