Mrv1652307282022162D          

 22 24  0  0  0  0            999 V2000
   -0.1624    4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.4856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    3.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
  9 13  1  4  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 11  2  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006214

> <DATABASE_NAME>
CDB

> <SMILES>
CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3

> <INCHI_KEY>
PPDBOQMNKNNODG-UHFFFAOYSA-N

> <FORMULA>
C17H20ClN3O

> <MOLECULAR_WEIGHT>
317.813

> <EXACT_MASS>
317.129489984

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48043467482848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.348392865666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.327497704700011

> <JCHEM_PKA_STRONGEST_BASIC>
2.2630929505627826

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
100.34570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006214

> <GENERIC_NAME>
Triticonazole

$$$$