663
  -OEChem-03232013113D

 29 28  0     1  0  0  0  0  0999 V2000
    2.3169   -2.5972    0.0142 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    1.9460   -1.1345 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    1.1499    0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.0907   -0.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.1217    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.7743   -0.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1786   -0.6248   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.0730    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.1999    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.3887   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    1.3189    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.3095    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.2805    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.9622    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.5731   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -1.7031   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.4386   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -0.1179    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.1586    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -0.6806    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -0.4798    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -1.4685   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -0.1923   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    1.5803    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.8493    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -2.8547   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    1.2229   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -0.7887   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    0.3051   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CCCCC(S)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)

> <INCHI_KEY>
VLYUGYAKYZETRF-UHFFFAOYSA-N

> <FORMULA>
C8H17NOS2

> <MOLECULAR_WEIGHT>
207.357

> <EXACT_MASS>
207.075155551

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029905108889382026

> <JCHEM_AVERAGE_POLARIZABILITY>
23.76753367416726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-disulfanyloctanimidic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
-0.4294598549677188

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.819184274525288

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2520036137109976

> <JCHEM_PKA_STRONGEST_BASIC>
13.594802472196458

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
68.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[3-(4-chlorophenyl)propoxy]propyl}-1lambda4-piperidin-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$