Mrv0541 10151420142D          

 22 23  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  4  0  0  0
 17 16  2  0  0  0  0
 18 13  1  4  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0955

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(O)=NC1=CC(OC(O)=NC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

> <INCHI_KEY>
WZJZMXBKUWKXTQ-UHFFFAOYSA-N

> <FORMULA>
C16H16N2O4

> <MOLECULAR_WEIGHT>
300.3092

> <EXACT_MASS>
300.11100701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.641078525707933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
5.1238619

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6707477087900537

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8684134105764945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.686387994019719

> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001

> <JCHEM_REFRACTIVITY>
85.33650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0955

> <NAME>
Desmedipham

> <CAS>
13684-56-5

> <SYNONYMS>
3-((Ethoxycarbonyl)amino)phenyl phenylcarbamate; 3-Ethoxycarbonylaminophenyl-N-phenylcarbamate; Bentanex; Betamix; Betanal; Betanal am; Betanex; Carbamic acid, phenylcarbamoyloxyphenyl-, ethyl ester; Carbanilic acid, m-carbaniloyloxy-, ethyl ester; Caswell No. 447AAA; Ethyl (3-(((phenylamino)carbonyl)oxy)phenyl)carbamate; Ethyl 3'-phenylcarbamoyloxycarbanilate; Ethyl 3-phenylcarbamoyloxyphenylcarbamate; Ethyl m-hydroxycarbanilate carbanilate; Ethyl m-hydroxycarbanilate carbanilate (ester); Ethyl meta-hydroxycarbanilate carbanilate; Ethyl N-[3-(N'-phenylcarbamoyloxy)phenyl]carbamate; Ethyl N-[3-(N-phenylcarbamoyloxy)phenyl]carbamate; Ethyl phenylcarbamoyloxyphenylcarbamate; Ethyl-3-phenylcarbamoyloxyphenylcarbamate; Synbetan d; [3-(ethoxycarbonylamino) phenyl] phenylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Herbicide; Synthetic Compound

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