Mrv1652306031606302D          

 25 26  0  0  0  0            999 V2000
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    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
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    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
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  4  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 24  1  1  0  0  0  0
 24 10  1  0  0  0  0
 25  8  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042999

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=NC(N=C(O)NS(=O)(=O)C2=CC=CC=C2C(O)=O)=NC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)

> <INCHI_KEY>
RIUXZHMCCFLRBI-UHFFFAOYSA-N

> <FORMULA>
C13H11ClN4O6S

> <MOLECULAR_WEIGHT>
386.76

> <EXACT_MASS>
386.008783

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.813428231007904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(4-chloro-6-methoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)benzoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.7769072269999997

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3232782474261326

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8434378677731669

> <JCHEM_PKA_STRONGEST_BASIC>
-1.760731341611077

> <JCHEM_POLAR_SURFACE_AREA>
151.07

> <JCHEM_REFRACTIVITY>
90.17799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-chloro-6-methoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite SYN 530561 of Dimethachlor

> <CAS>
1138220-18-4

$$$$