Mrv0541 05061306572D          

 28 30  0  0  0  0            999 V2000
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  2  0  0  0  0
 19 14  1  0  0  0  0
 20 14  2  0  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 26  2  1  0  0  0  0
 26 13  1  0  0  0  0
 27  3  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011150

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(C=CC=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3

> <INCHI_KEY>
BIKACRYIQSLICJ-UHFFFAOYSA-N

> <FORMULA>
C15H13ClFN5O5S

> <MOLECULAR_WEIGHT>
429.811

> <EXACT_MASS>
429.030995153

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.657804492096005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-chloro-2-{5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido}benzoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.1604452253333326

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.05207309727954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0075673498877764

> <JCHEM_POLAR_SURFACE_AREA>
124.78

> <JCHEM_REFRACTIVITY>
108.47219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloransulam

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011150

> <GENERIC_NAME>
Cloransulam-methyl

$$$$