17754128
  -OEChem-10051720203D

 23 22  0     1  0  0  0  0  0999 V2000
    0.1635   -0.6422    0.7949 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -0.6354   -1.0067 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -1.5564   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    1.7356   -0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.5385   -0.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8978    0.8296    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.4681    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.3675   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    0.3622    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -0.5313    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    0.2328   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    1.6636    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    1.1158    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.8704    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.3211   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.2525   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    0.7259   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    0.7563   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.2059    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -0.2512    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523    1.5685   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    2.5012   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -0.3397    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03654

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CSSCCC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1

> <INCHI_KEY>
JOUZYBMKOXDVCY-ZCFIWIBFSA-N

> <FORMULA>
C6H13NOS2

> <MOLECULAR_WEIGHT>
179.304

> <EXACT_MASS>
179.043855423

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7915646322161013

> <JCHEM_AVERAGE_POLARIZABILITY>
19.471229376921883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(propyldisulfanyl)propanal

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6835756153333332

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.2108319220548

> <JCHEM_PKA_STRONGEST_BASIC>
7.579514966479646

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
49.328900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$