Mrv0541 08291403402D          

 20 22  0  0  0  0            999 V2000
   -1.7138    2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    5.0947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    1.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    2.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    1.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  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 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4492

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

> <INCHI_KEY>
UFNOUKDBUJZYDE-UHFFFAOYSA-N

> <FORMULA>
C15H18ClN3O

> <MOLECULAR_WEIGHT>
291.776

> <EXACT_MASS>
291.11383992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.966119873939085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.848702832

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.33555836261733

> <JCHEM_PKA_STRONGEST_BASIC>
2.262629342524142

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
90.4966

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyproconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4492

> <NAME>
Cyproconazole

> <CAS>
94361-06-5

> <SYNONYMS>
(2RS,3RS)-2-(4-chlorophН©nyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Insecticide; Preservative; Synthetic Compound

$$$$