6914612
  -OEChem-06152123263D

 37 38  0     1  0  0  0  0  0999 V2000
   -2.3715   -2.5961    0.4062 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    1.8331   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.4034   -1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    2.3460    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.3991    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -0.1672    0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1024   -0.8999   -0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4484    1.3027    0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3752   -0.0308   -0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9501    1.1700    0.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3060    0.3734    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -3.0865   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    0.1573    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.8642    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.9823   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -1.0645    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.7818   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -0.2417   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.4847    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.9720   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    1.9521    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -0.5267    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    0.9259    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.3936    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    0.1082    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    1.4498    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.7166   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.9318   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    3.0670    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.5629   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -4.1586   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -2.9010   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.5120    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.7810   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -1.8618    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    1.4220   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -0.3979   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CC1=CC=CC=C1)[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@]1([H])SC

> <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>
CHTYSDQNKZIWBZ-ZOLYEBIHSA-N

> <FORMULA>
C13H19NO3S

> <MOLECULAR_WEIGHT>
269.36

> <EXACT_MASS>
269.108564169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.00055419519755

> <JCHEM_AVERAGE_POLARIZABILITY>
28.631507660297174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.973088154691494

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.877122137462493

> <JCHEM_PKA_STRONGEST_BASIC>
7.956191573585453

> <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

$$$$