863
  -OEChem-11262017413D

 27 27  0     1  0  0  0  0  0999 V2000
    3.5448   -1.4558   -0.1422 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -0.1062    0.3372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -1.1158    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    0.9450   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.2472   -0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8658   -0.8207   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    0.9992    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    0.1795   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.3941    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.3902    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    0.5949   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    0.0309    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -0.0093   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.1039    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -1.7342   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.8302    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    1.8454    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    0.4467   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.1026    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -0.6812    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -1.3128   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.7602   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    2.1695    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    0.9097   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.4899    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1109    0.7018    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    1.8866   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  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
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15963

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CCCCC1CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

> <INCHI_KEY>
FCCDDURTIIUXBY-UHFFFAOYSA-N

> <FORMULA>
C8H15NOS2

> <MOLECULAR_WEIGHT>
205.33

> <EXACT_MASS>
205.059506455

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.7981103924838e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
22.39140627231349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,2-dithiolan-3-yl)pentanamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.3068367939999996

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.449049724883853

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815647676501082

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
56.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$