1007
  Mrv0541 02231215102D          

 23 25  0  0  1  0            999 V2000
    2.9557   -0.6862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -3.1613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    3.1613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.7808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2956

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2

> <INCHI_KEY>
QXHHHPZILQDDPS-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl3N2OS

> <MOLECULAR_WEIGHT>
387.711

> <EXACT_MASS>
385.981416859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83729826565817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.298761608666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901447468

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
94.52850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tioconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2956

> <NAME>
Tioconazole

> <CAS>
65899-73-2

> <SYNONYMS>
GyneCure; Monistat 1; Tioconazol; Tioconazolum; Trosyd; Trosyl; Vagistat-1

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Synthetic Compound; 14-alpha Demethylase Inhibitor

$$$$