Mrv0541 09271209352D          
 
 26 28  0  0  0  0            999 V2000
    7.8375  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831  -11.9690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9919  -10.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022  -10.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7024  -11.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170  -11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313  -11.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311  -10.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4165  -10.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5565  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2709  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9854  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6911  -11.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5565  -10.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2709  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3914  -11.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3919

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3

> <INCHI_KEY>
OSUHJPCHFDQAIT-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O4

> <MOLECULAR_WEIGHT>
372.802

> <EXACT_MASS>
372.087684749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.438395531613295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.389646055

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.057765685583590964

> <JCHEM_POLAR_SURFACE_AREA>
70.54000000000002

> <JCHEM_REFRACTIVITY>
95.3689

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quizalofop-P-ethyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3919

> <NAME>
Quizalofop-ethyl

> <CAS>
76578-14-8

> <SYNONYMS>
Ethyl 2-{3-[(6-chloro-2-quinoxalinyl)oxy]phenoxy}propanoate; Ethyl 2-{3-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate; Quizaloofop

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

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