2SK
  Mrv0541 02241213072D          

 23 24  0  0  0  0            999 V2000
    0.5062   -0.5342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5062    0.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.0191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9583   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -1.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4036   -2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3912   -2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9459   -0.7642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -0.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -1.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  6  0  0  0
  2 12  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 20  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 21  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  9 10  1  6  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06984

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)[C@]([H])(O)[C@]([H])(NCC2=CC=CC=C2)[C@@]([H])(SC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=CHTYSDQNKZIWBZ-ZOLYEBIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.74938834649148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
269.108564169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.24079318300000024

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
269.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.973095268091626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.87714138889869

> <JCHEM_PKA_STRONGEST_BASIC>
8.246243975458283

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
71.71820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL

$$$$