Mrv0541 05061311562D          

 26 27  0  0  0  0            999 V2000
    2.8579    2.4750    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  2  0  0  0  0
 21 16  2  0  0  0  0
 22  2  1  0  0  0  0
 22 13  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008258

> <DATABASE_NAME>
chemdb

> <SMILES>
CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+

> <INCHI_KEY>
USSIUIGPBLPCDF-KEBDBYFISA-N

> <FORMULA>
C17H19N3O6

> <MOLECULAR_WEIGHT>
361.3493

> <EXACT_MASS>
361.127385355

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54357819845132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-6-[(1E)-1-(methoxyimino)ethyl]benzoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.0509461809999996

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4936640014446168

> <JCHEM_POLAR_SURFACE_AREA>
101.36000000000001

> <JCHEM_REFRACTIVITY>
93.19460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyriminobac-methyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyriminobac-methyl (E)

> <CAS>
136191-64-5

> <SYNONYMS>
Pyriminobac-methyl

$$$$