Mrv1652306031606532D          

 26 27  0  0  0  0            999 V2000
    0.0000    5.7750    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000    4.9500    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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  4  0  0  0
 20 18  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 21  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043414

> <DATABASE_NAME>
chemdb

> <SMILES>
CO\N=C(\C(O)=NC)C1=CC=CC=C1COC1=C(C=CC(C)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O5/c1-12-8-9-15(19(23)24)16(10-12)26-11-13-6-4-5-7-14(13)17(21-25-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)/b21-17+

> <INCHI_KEY>
VVBFFEYXSJKVET-HEHNFIMWSA-N

> <FORMULA>
C19H20N2O5

> <MOLECULAR_WEIGHT>
356.378

> <EXACT_MASS>
356.137221752

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.409868893632634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(1E)-(methoxyimino)(methyl-C-hydroxycarbonimidoyl)methyl]phenyl}methoxy)-4-methylbenzoic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.2180610728672105

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.658980035780295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.593226157020787

> <JCHEM_PKA_STRONGEST_BASIC>
3.9059727048864863

> <JCHEM_POLAR_SURFACE_AREA>
100.71000000000001

> <JCHEM_REFRACTIVITY>
97.17349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1E)-(methoxyimino)(methyl-C-hydroxycarbonimidoyl)methyl]phenyl}methoxy)-4-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite 505M08 of Dimoxystrobin

$$$$