Mrv1572004191602132D          

 18 19  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
 18  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008063

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3

> <INCHI_KEY>
WKBPZYKAUNRMKP-UHFFFAOYSA-N

> <FORMULA>
C13H15Cl2N3

> <MOLECULAR_WEIGHT>
284.18

> <EXACT_MASS>
283.0643029

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.401938878130423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.189920063333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2847299546805733

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
86.78630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penconazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Penconazole

> <CAS>
66246-88-6

> <SYNONYMS>
1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole

> <TYPES>
Pesticide

$$$$