446102
  -OEChem-10051720053D

 23 23  0     1  0  0  0  0  0999 V2000
   -0.1869    1.1721   -0.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -0.9389    1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -1.6333   -1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -0.3604   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.9018    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -0.5755    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.9122   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.1295    0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1956   -1.1688    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9689    0.0088   -0.4026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7893    0.2263    0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2170    1.3383   -0.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2493    0.2469    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -2.0903    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -1.8752    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.1423   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    0.5770    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    2.0413   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -0.9638    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.8223   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -0.4010   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    2.8656    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.5759    0.7143 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>
DB02945

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)O[C@@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])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-VCSGLWQLSA-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>
16.232060528777204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,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>
3.2077910586517073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686336570225478

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <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

$$$$