Mrv0541 09271209162D          
 
 23 25  0  0  0  0            999 V2000
   16.6153  -10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6116  -10.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8995  -11.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8958   -9.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3126   -9.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1837  -10.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1837  -10.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0134  -10.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3470   -8.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716  -11.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -9.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706  -10.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706  -10.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3413  -11.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5981  -12.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4309  -12.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6893  -11.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0162  -10.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9182  -12.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2813  -10.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3871  -11.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1233  -11.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3646  -12.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
  6  7  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3863

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1(C)N=C(NC1=O)C1=NC2=C(C=CC=C2)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)

> <INCHI_KEY>
CABMTIJINOIHOD-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O3

> <MOLECULAR_WEIGHT>
311.3352

> <EXACT_MASS>
311.126991425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74322769749443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.726476818915258

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.702196791349468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.668946735318157

> <JCHEM_PKA_STRONGEST_BASIC>
1.7675915018988337

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
84.10530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazaquin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3863

> <NAME>
Imazaquin

> <CAS>
81335-37-7

> <SYNONYMS>
2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)quinoline-3-carboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-3-quinolinecarboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-quinoline-3-carboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)quinoline-3-carboxylic acid; 2-(5-Isopropyl-5-methyl-4-oxo-2-imidazolin-2-yl)-3-quinolinecarboxylic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinolinecarboxylic Acid; 2-[4-Methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid; Imazaquin acid; Imazaquinacid; Scepter

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

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