Mrv1572004251604432D          

 25 27  0  0  0  0            999 V2000
    1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.6402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 10  2  0  0  0  0
 23 16  1  4  0  0  0
 23 17  2  0  0  0  0
 24  8  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008312

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(CSC(CN2C=NC=N2)=NC2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2

> <INCHI_KEY>
AGKSTYPVMZODRV-UHFFFAOYSA-N

> <FORMULA>
C17H13Cl3N4S

> <MOLECULAR_WEIGHT>
411.73

> <EXACT_MASS>
409.9926507

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
39.747659859133925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-imine

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.687680853333332

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2979970502026603

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
119.10669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Imibenconazole

> <CAS>
86598-92-7

$$$$