Mrv0541 09271209152D          
 
 22 23  0  0  0  0            999 V2000
   16.8713  -10.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8713   -9.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   -8.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688   -9.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688  -10.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125  -11.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4688  -11.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7263   -8.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250   -9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3238   -8.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5874  -10.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8340  -11.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6601  -11.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9232  -10.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2597  -10.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1298  -11.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6377  -10.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5478   -9.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3534  -10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6376  -11.7563    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3861

> <DATABASE_NAME>
t3db

> <SMILES>
COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)

> <INCHI_KEY>
NUPJIGQFXCQJBK-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O4

> <MOLECULAR_WEIGHT>
305.3291

> <EXACT_MASS>
305.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01452798411724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.340723910333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.701640447532679

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6406816084662013

> <JCHEM_PKA_STRONGEST_BASIC>
1.5148103256979901

> <JCHEM_POLAR_SURFACE_AREA>
100.88

> <JCHEM_REFRACTIVITY>
79.5942

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazamox

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3861

> <NAME>
Imazamox

> <CAS>
114311-32-9

> <SYNONYMS>
2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-(methoxymethyl)-3-pyridinecarboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methoxymethylnicotinic Acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-(methoxymethyl)-3-pyridinecarboxylic Acid; 5-(Methoxymethyl)-2-[4-methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; 5-(Methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; 5-Methoxymethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid; Annex; Imazamox; Pulsar: Raptor

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

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