14812933
  -OEChem-10051721253D

 36 35  0     0  0  0  0  0  0999 V2000
   -7.1226    0.9791   -0.0725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145    0.5063   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038   -1.3249   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.4122    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.3927    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.4624    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -0.4794    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.3923    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    0.3777    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    0.4811    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -0.4894   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -0.3491    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    0.3596   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -0.1115   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.0773    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -1.0556   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    1.0900   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    1.0026    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    1.1068   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.1195    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -1.1455    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -1.1147   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.0229    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -1.0627   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    0.9996    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    1.0578   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.1484    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    1.1375   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -1.1246   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -1.1547    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.9813   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.9914    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    0.9859    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    1.0123   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -0.2804   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0712    0.0316   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCOC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)

> <INCHI_KEY>
RFWUWWWJCLPVPT-UHFFFAOYSA-N

> <FORMULA>
C11H22O2S

> <MOLECULAR_WEIGHT>
218.356

> <EXACT_MASS>
218.134050638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999009419924563

> <JCHEM_AVERAGE_POLARIZABILITY>
26.883948854198522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl sulfanylformate

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.9007707793333335

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.995932610796422

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.160700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$