Mrv0541 04251300592D          

 15 14  0  0  0  0            999 V2000
   -0.7145    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3813

> <DATABASE_NAME>
t3db

> <SMILES>
NCCO.OC(=O)C1=C(Cl)C=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl2NO2.C2H7NO/c7-3-1-2-4(8)9-5(3)6(10)11;3-1-2-4/h1-2H,(H,10,11);4H,1-3H2

> <INCHI_KEY>
NQQBTWVFKDDVIB-UHFFFAOYSA-N

> <FORMULA>
C8H10Cl2N2O3

> <MOLECULAR_WEIGHT>
253.083

> <EXACT_MASS>
252.00684761

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.755165845677226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoethan-1-ol; 3,6-dichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.227273152333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20265846687412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826019997533357

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
41.456199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopyralid; ethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3813

> <NAME>
Clopyralid-olamine

> <CAS>
57754-85-5

> <SYNONYMS>
3,6-Dichloro-2-pyridinecarboxylic acid - 2-aminoethanol (1:1); 3,6-Dichloropyridine-2-carboxylic acid ethanolamine salt; 3,6-dichloropyridine-2-carboxylic acid, 2-aminoethan-1-ol; Clopyralid (2-hydroxyethyl)ammonium; Clopyralid ammonium; Clopyralid-(2-hydroxyethyl)ammonium

> <TYPES>
Pesticide; Herbicide; Synthetic Compound

$$$$