440
  Mrv0541 02241213112D          

 18 18  0  0  0  0            999 V2000
   -0.5880    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  1  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07079

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol

$$$$