Mrv0541 04251301002D          

 27 30  0  0  0  0            999 V2000
    2.1753   -3.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    2.7377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -1.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -3.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3828

> <DATABASE_NAME>
t3db

> <SMILES>
CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

> <INCHI_KEY>
BQYJATMQXGBDHF-UHFFFAOYSA-N

> <FORMULA>
C19H17Cl2N3O3

> <MOLECULAR_WEIGHT>
406.263

> <EXACT_MASS>
405.064696839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81652545177639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.85871999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.241720895153188

> <JCHEM_POLAR_SURFACE_AREA>
58.400000000000006

> <JCHEM_REFRACTIVITY>
113.98050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenoconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3828

> <NAME>
Difenoconazole

> <CAS>
119446-68-3

> <SYNONYMS>
Difenoconazol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Synthetic Compound; Fungicide

$$$$