Mrv1572004191602192D          

 24 25  0  0  0  0            999 V2000
    1.4580    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    1.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.1161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  2  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008288

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C1=C(C)C=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3

> <INCHI_KEY>
HFEJHAAIJZXXRE-UHFFFAOYSA-N

> <FORMULA>
C16H22N4O3S

> <MOLECULAR_WEIGHT>
350.44

> <EXACT_MASS>
350.141261758

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.41280057598564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.912026616666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.810048319612646

> <JCHEM_POLAR_SURFACE_AREA>
85.16

> <JCHEM_REFRACTIVITY>
94.7589

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cafenstrole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cafenstrole

> <CAS>
125306-83-4

$$$$