23627203
  -OEChem-10051720563D

 34 34  0     0  0  0  0  0  0999 V2000
    2.7766   -1.0625   -0.0897 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    3.3444   -0.4785 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.9562    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.3416   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -0.6958    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.5722    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.6637    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9528   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    2.0493    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.6223   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -1.1964    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -0.5358   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.1099    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.7795    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    0.2212   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.7059   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0339    1.1052    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    1.5908    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.8268    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.2353   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.0571    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.3627   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    2.0321    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    2.3290    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -0.4281   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.4478    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.3018   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -1.2991    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    4.3603    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    1.0958   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -0.2903   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270    2.6843    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4047    1.2590    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460    1.2168    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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  2  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07079

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC#CCOC1=CC=C(C=C1)S(=O)(=O)CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3

> <INCHI_KEY>
CARKQNSZFCLNKM-UHFFFAOYSA-N

> <FORMULA>
C13H16O3S2

> <MOLECULAR_WEIGHT>
284.394

> <EXACT_MASS>
284.054085758

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006459753471968136

> <JCHEM_AVERAGE_POLARIZABILITY>
30.442298041422987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.4938125726666662

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.86939474298021

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.189503511866688

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9250986805735195

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
76.7091

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$