PR3
  Mrv0541 02231217052D          

 11 10  0  0  0  0            999 V2000
   -1.9120    0.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.0529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6266   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830   -0.0529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -0.4654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    0.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03654

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03654

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S,S-Propylthiocysteine

$$$$