Mrv0541 04251301022D          

 20 21  0  0  0  0            999 V2000
    4.3197   -0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3862

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1(C)NC(=NC1=O)C1=NC=C(C)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)

> <INCHI_KEY>
PVSGXWMWNRGTKE-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O3

> <MOLECULAR_WEIGHT>
275.3031

> <EXACT_MASS>
275.126991425

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.714503597231406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.5015377743985137

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6734544829551083

> <JCHEM_PKA_STRONGEST_BASIC>
1.7601333330581446

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
72.86829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)-5-methylpyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3862

> <NAME>
Imazapic

> <CAS>
104098-48-8

> <SYNONYMS>
2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid; 2-(5-Isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-3-pyridinecarboxylic acid; 5-Methyl-2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid; 5-Methyl-2-[4-methyl-4-(methylethyl)-5-oxo(2-imidazolin-2-yl)]pyridine-3-carboxylic acid; 5-Methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; 5-Methyl-2-[5-methyl-5-(1-methylethyl)-4-oxo-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; Cadre; Imazameth; Imazapic; Imazmethyapyr

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

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