54738
  -OEChem-05211312152D

 34 35  0     1  0  0  0  0  0999 V2000
    6.2228    2.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.5194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6350    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    2.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    0.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgAQCAAADYjBngQ/iJLIEgCoAzf3fACCgCE1AiAJ2CG4bNgIZvrAnZGUcYhmxAHI2ce8EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isopropyl-5-keto-4-methyl-2-imidazolin-2-yl)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CLQMBPJKHLGMQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
261.111341

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
261.2765

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.111341

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  16  8
16  18  8
17  18  8
6  14  8
6  17  8
7  10  3

$$$$