91770
 OpenBabel05082101102D

 37 38  0  0  1  0  0  0  0  0999 V2000
    6.2228   -2.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -1.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6350   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924   -1.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -2.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -2.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -4.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -4.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337   -0.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7094    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 37  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 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  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 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91770

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
461

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgAQCAAADYjBngQ/iJLIEgCoAzf3fACCgCE1ACAB2CGoTNgIZvrAnZGUcYhmxAHI2ce8EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-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-methyl-nicotinic acid

>  <PUBCHEM_IUPAC_INCHI>
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)

>  <PUBCHEM_IUPAC_INCHIKEY>
PVSGXWMWNRGTKE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
275.126991

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H17N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
275.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
91.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.126991

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

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

$$$$
