Mrv1572004201615522D          

 33 32  0  0  0  0            999 V2000
    4.2059   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 29  3  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016126

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)#SC(=S)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N4S8Se/c1-9-21(10-2)17(25)29-33(30-18(26)22(11-3)12-4,31-19(27)23(13-5)14-6)32-20(28)24(15-7)16-8/h9-16H2,1-8H3

> <INCHI_KEY>
VNYKETBBOXBLET-UHFFFAOYSA-N

> <FORMULA>
C20H40N4S8Se

> <MOLECULAR_WEIGHT>
672.02

> <EXACT_MASS>
672.018389

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
68.64845652373181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-diethyl({[(diethylcarbamothioyl)-λ⁴-sulfanylidyne]bis[(diethylcarbamothioyl)sulfanyl]-λ⁶-selanyl}sulfanyl)carbothioamide

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
7.857700000000001

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
187.5476

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diethyl({[(diethylcarbamothioyl)-λ⁴-sulfanylidyne]bis[(diethylcarbamothioyl)sulfanyl]-λ⁶-selanyl}sulfanyl)carbothioamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl selenac

> <CAS>
5456-28-0

$$$$