72946287
  -OEChem-05082405512D

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    3.7702   -4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641   -2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3465   -2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4578    3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7473    3.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1016    4.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
72946287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgIAAAAADA7hnyY/3vcMFACoAzb3bASCiC03N6AJ2CG+ftiOb+rF+/uXNKhvwBfY6OeQ4KwOBAAACAIKAAAIAAAQBBQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)-4-imidazolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20ClN3O4/c1-4-31-23(28)17-13-27(18-10-11-25-16-12-14(24)8-9-15(16)18)22(26-17)21-19(29-2)6-5-7-20(21)30-3/h5-13H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
TZQPPOURHRPFMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
437.1142338

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
437.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
75.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.1142338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  16  8
11  17  8
11  18  8
12  15  8
12  19  8
13  14  8
15  21  8
16  20  8
17  22  8
18  23  8
19  24  8
21  27  8
22  26  8
23  26  8
24  27  8
6  13  8
6  9  8
7  14  8
7  9  8
8  15  8
8  20  8

$$$$