448267
  -OEChem-10051720153D

 25 25  0     1  0  0  0  0  0999 V2000
    0.7836    1.5092   -0.5955 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -1.8598    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -2.3615    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    0.3514   -1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5366   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    2.1340    1.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.7909    0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1638   -1.1699   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7793    0.5058   -0.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2234   -0.0897    0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021    1.7415    0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5953   -0.5066   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -0.7277    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -1.4229   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    0.6788    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.0831    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.5842   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -0.7069   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -1.4074    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    1.3891    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    2.2489    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.6308    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -3.0413    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    1.1626   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.3270   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  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 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)S[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1

> <INCHI_KEY>
FGVRMLQUWLZGLJ-PQMKYFCFSA-N

> <FORMULA>
C6H13NO4S

> <MOLECULAR_WEIGHT>
195.237

> <EXACT_MASS>
195.056528599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5578884507097841

> <JCHEM_AVERAGE_POLARIZABILITY>
18.50271700705313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2-amino-6-(hydroxymethyl)thiane-3,4,5-triol

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-2.7282901956666668

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.781101466815958

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.770893192206193

> <JCHEM_PKA_STRONGEST_BASIC>
7.101011513593804

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
43.9317

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$