Mrv0541 02231218072D          

 25 27  0  0  1  0            999 V2000
    1.6500    2.5560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    1.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4507

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

> <INCHI_KEY>
PQKBPHSEKWERTG-UHFFFAOYSA-N

> <FORMULA>
C18H16ClNO5

> <MOLECULAR_WEIGHT>
361.776

> <EXACT_MASS>
361.071700334

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67695888204412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.500225566666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86370707495511

> <JCHEM_POLAR_SURFACE_AREA>
70.78999999999999

> <JCHEM_REFRACTIVITY>
89.8014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
depon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4507

> <NAME>
Fenoxaprop-ethyl

> <CAS>
66441-23-4

> <SYNONYMS>
ethyl 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]propanoate; Fenoxaprop ethyl, ethyl (RS)-2-[4-(6-chloro-1,3-benzoxazol-2-yloxy)phenoxy]propionate

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Synthetic Compound

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