9543425
  -OEChem-10051719553D

 35 34  0     1  0  0  0  0  0999 V2000
    3.1217    0.2275   -0.5449 S   0  0  2  0  0  0  0  0  0  0  0  0
    3.2638    1.4930    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.6694    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.2266   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.5623    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -0.4539    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    0.1491   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    0.3497   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -0.6171    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -0.3609    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -0.9755    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    0.4430   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -0.5885   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.3724   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.2248    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -0.6886    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -1.5650   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -0.6181    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -1.4438   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.2566   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.1638    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    1.3239    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121    0.5494   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.6996    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.6244   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819   -0.5776    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -1.3257   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -1.0144    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.9574   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    0.6477   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439    1.3991    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1432   -0.1108    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -0.5022   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -1.3319    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    0.5782    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 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
M  END
> <DATABASE_ID>
DB02415

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC[S@@](=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1

> <INCHI_KEY>
IRJUEMKMQDEOTQ-CYBMUJFWSA-N

> <FORMULA>
C10H22O2S

> <MOLECULAR_WEIGHT>
206.345

> <EXACT_MASS>
206.134050638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.388196807222168e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54604216623278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-octane-1-sulfinyl]ethan-1-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.3085844506666657

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.18183577911573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.719265030214779

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.3501

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$