Mrv1652306031606062D          

 16 16  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  4  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042703

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(O)=NC1=CC(Cl)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClN2O3/c1-13(2)10(16)12-6-3-4-7(9(14)15)8(11)5-6/h3-5H,1-2H3,(H,12,16)(H,14,15)

> <INCHI_KEY>
RXKVDCNQFKONLD-UHFFFAOYSA-N

> <FORMULA>
C10H11ClN2O3

> <MOLECULAR_WEIGHT>
242.66

> <EXACT_MASS>
242.0458199

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.471459006271804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]benzoic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.3506422001220333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.320306630497241

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.658442286184912

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000028464

> <JCHEM_POLAR_SURFACE_AREA>
73.13000000000001

> <JCHEM_REFRACTIVITY>
62.6052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chlortoluron benzoic acid (CGA 15140)

> <CAS>
59587-01-8

$$$$