Mrv1652306031607242D          

 26 27  0  0  0  0            999 V2000
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   11.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   12.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043894

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

> <INCHI_KEY>
YFXPPSKYMBTNAV-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4S4

> <MOLECULAR_WEIGHT>
431.6

> <EXACT_MASS>
431.035342856

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13701946648713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
3.503598393

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.217702541824056

> <JCHEM_POLAR_SURFACE_AREA>
71.52000000000001

> <JCHEM_REFRACTIVITY>
111.26449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ruban

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bensultap

> <CAS>
17606-31-4

$$$$