Mrv1652305271900142D          

 28 29  0  0  0  0            999 V2000
   -2.6254   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -1.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    0.4873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -1.2213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -1.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    0.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -0.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    1.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3856

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

> <INCHI_KEY>
FMGZEUWROYGLAY-UHFFFAOYSA-N

> <FORMULA>
C13H15ClN6O7S

> <MOLECULAR_WEIGHT>
434.812

> <EXACT_MASS>
434.041145261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25633301024558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.4492819433333333

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.10766892644379

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530744819882291

> <JCHEM_PKA_STRONGEST_BASIC>
1.684856565734282

> <JCHEM_POLAR_SURFACE_AREA>
163.63

> <JCHEM_REFRACTIVITY>
109.12540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-chloro-5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3856

> <NAME>
Halosulfuron-methyl

> <CAS>
100784-20-1

> <SYNONYMS>
A 841101; Battalion; C.i. Natural Brown 3; Halosulfuron-methyl, BSI; Inpool; Manage; MON 12000; MON 12037; NC 319; Permit; Permit 75WG; Sandea; Sempra

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Household Toxin; Synthetic Compound

$$$$