Mrv1572004191602142D          

 19 21  0  0  0  0            999 V2000
    3.6790    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    2.8876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  7  2  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008093

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2

> <INCHI_KEY>
AKNQMEBLVAMSNZ-UHFFFAOYSA-N

> <FORMULA>
C12H11Cl2N3O2

> <MOLECULAR_WEIGHT>
300.14

> <EXACT_MASS>
299.022832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.342774328391943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.941857782333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2421741438604723

> <JCHEM_POLAR_SURFACE_AREA>
49.17

> <JCHEM_REFRACTIVITY>
83.32090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azaconazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Azaconazole

> <CAS>
60207-31-0

> <SYNONYMS>
1-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

$$$$