Mrv1572004191602192D          

 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
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  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>
CHEM008355

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN3O/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/h3-6,11-12,14,22H,7-10H2,1-2H3

> <INCHI_KEY>
XWPZUHJBOLQNMN-UHFFFAOYSA-N

> <FORMULA>
C17H22ClN3O

> <MOLECULAR_WEIGHT>
319.83

> <EXACT_MASS>
319.14514

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.267722843192004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.593318617

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.681697151905034

> <JCHEM_PKA_STRONGEST_BASIC>
2.2658320943184016

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
99.57269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metconazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metconazole II

> <CAS>
999021-03-3

$$$$