Mrv1652307282022142D          

 21 22  0  0  0  0            999 V2000
    0.9228    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.5564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    5.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  2  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006185

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

> <INCHI_KEY>
PXMNMQRDXWABCY-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3O

> <MOLECULAR_WEIGHT>
307.82

> <EXACT_MASS>
307.14514

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.125952709002874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.6920716933333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.862379478180149

> <JCHEM_PKA_STRONGEST_BASIC>
2.2659175095826005

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
96.9033

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebuconazole

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006185

> <GENERIC_NAME>
Tebuconazole

$$$$