Mrv1572004191602432D          

 30 33  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  2  1  0  0  0  0
 14  1  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009519

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCC1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3

> <INCHI_KEY>
BBKDWPHJZANJGB-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN2O5

> <MOLECULAR_WEIGHT>
428.87

> <EXACT_MASS>
428.1138995

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25094988233869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.451427128666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.05784702174920309

> <JCHEM_POLAR_SURFACE_AREA>
79.77000000000001

> <JCHEM_REFRACTIVITY>
108.875

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quizalofop-P-tefuryl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanoic acid, 2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]-, (tetrahydro-2-furanyl)methyl ester

> <CAS>
119738-06-6

> <SYNONYMS>
Quizalofop-P-tefuryl

$$$$