Mrv1909 02072023412D          

 16 17  0  0  0  0            999 V2000
    1.1689    0.9211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    0.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3300    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0473   -0.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300   -0.5714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3826   -0.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1689   -0.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    1.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  1  0  0  0
  6 12  1  1  0  0  0
  5 13  1  6  0  0  0
  4 14  1  1  0  0  0
 15 14  1  0  0  0  0
  2 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03747

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])N=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
DRHXTSWSUAJOJZ-FMDGEEDCSA-N

> <FORMULA>
C8H13NO4S

> <MOLECULAR_WEIGHT>
219.258

> <EXACT_MASS>
219.056528599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.758262983728694e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.136676381038072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.369908509

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.103527904415971

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.806548894302606

> <JCHEM_PKA_STRONGEST_BASIC>
2.285254645840294

> <JCHEM_POLAR_SURFACE_AREA>
82.28

> <JCHEM_REFRACTIVITY>
50.3041

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03747

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-glucosamine thiazoline

> <SYNONYMS>
NAG-thiazoline

$$$$