6443207
  -OEChem-10101305032D

 35 35  0     0  0  0  0  0  0999 V2000
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6443207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAECAAADQiBgAACAAIQAACoASVyVACAAAAgAgAgCAGwAEgAQBIAgAAUAAAABCCIAYIYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-hydroxy-3-isobutyl-5-(2-methylpropylidene)pyrazine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-1-hydroxy-3-(2-methylpropyl)-5-(2-methylpropylidene)pyrazine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
(5Z)-1-hydroxy-3-(2-methylpropyl)-5-(2-methylpropylidene)pyrazine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-3-(2-methylpropyl)-5-(2-methylpropylidene)-1-oxidanyl-pyrazine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-hydroxy-3-isobutyl-5-(2-methylpropylidene)pyrazine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O3/c1-7(2)5-9-11(15)14(17)12(16)10(13-9)6-8(3)4/h5,7-8,17H,6H2,1-4H3/b9-5-

> <PUBCHEM_IUPAC_INCHIKEY>
SIXHCCPAJIVTOY-UITAMQMPSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
238.131742

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
238.28292

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=N/C(=C\C(C)C)/C(=O)N(C1=O)O

> <PUBCHEM_CACTVS_TPSA>
70

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.131742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$