543502
  -OEChem-10051721153D

 36 35  0     0  0  0  0  0  0999 V2000
   -7.2128   -1.5328    0.5896 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017    0.3892    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -1.4867   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.7285    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.0700   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.0892   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    0.7326    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.6276    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.0580   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.2192   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.7108    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    0.5468    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437    0.0224   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -0.3020    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    1.1023    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.6076   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -0.4149   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -0.9671    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -0.4202   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.9999    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.0578    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.6412   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.5535   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.9213    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -0.3310   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.9948    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -1.1212    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.5611   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    0.9606    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    1.6700   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    0.9036    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.4094   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7801    0.6918   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734   -0.1927   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027   -1.8208    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   -0.1729    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  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 14  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>
DB08171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)

> <INCHI_KEY>
GWOLZNVIRIHJHB-UHFFFAOYSA-N

> <FORMULA>
C11H22O2S

> <MOLECULAR_WEIGHT>
218.356

> <EXACT_MASS>
218.134050638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917548253361972

> <JCHEM_AVERAGE_POLARIZABILITY>
26.918726796966894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-sulfanylundecanoic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8484302319999992

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.200826388716463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520172062848555

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.0359

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$