86137
 OpenBabel05082101102D

 41 42  0  0  1  0  0  0  0  0999 V2000
    6.2228   -3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6350   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -2.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -3.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -3.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -3.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -4.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -4.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337   -1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86137

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
491

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgAQCAAADYjhngY/iJLIFgCoAzf3fACCgCE1ACAB2CGoTNgIZvrAvZmUcYhmxAHI+ce8dQsOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1<I>H</I>-imidazol-2-yl)pyridine-3-carboxylic acid

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(methoxymethyl)-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)-5-(methoxymethyl)nicotinic acid

>  <PUBCHEM_IUPAC_INCHI>
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)

>  <PUBCHEM_IUPAC_INCHIKEY>
NUPJIGQFXCQJBK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
305.137556

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H19N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
305.33

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

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

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.137556

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
15  16  8
16  17  8
17  18  8
18  19  8
7  15  8
7  19  8
8  11  3

$$$$
