Mrv0541 08291403432D          

 20 21  0  0  0  0            999 V2000
    0.5103    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    5.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    2.2413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.5268    0.0000 O   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
  6  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  2  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4514

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3

> <INCHI_KEY>
STMIIPIFODONDC-UHFFFAOYSA-N

> <FORMULA>
C14H17Cl2N3O

> <MOLECULAR_WEIGHT>
314.21

> <EXACT_MASS>
313.074867595

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.10064597260228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.7090501533333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.348160890481736

> <JCHEM_PKA_STRONGEST_BASIC>
2.2627074723273424

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
92.68440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexaconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4514

> <NAME>
Hexaconazole

> <CAS>
79983-71-4

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

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