Mrv1652307282022142D          

 22 24  0  0  0  0            999 V2000
    3.8767   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    2.8876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.0921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -0.0497    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
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19  9  2  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3910

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

> <INCHI_KEY>
STJLVHWMYQXCPB-UHFFFAOYSA-N

> <FORMULA>
C15H17Cl2N3O2

> <MOLECULAR_WEIGHT>
342.22

> <EXACT_MASS>
341.069782217

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51024327079035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.325523866999999

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.242172748519271

> <JCHEM_POLAR_SURFACE_AREA>
49.17

> <JCHEM_REFRACTIVITY>
96.86470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3910

> <NAME>
Propiconazole

> <CAS>
60207-90-1

> <SYNONYMS>
(+-)-1-[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl-methyl]-1H-1,2,4-triazole

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

$$$$