73679
  -OEChem-05082402402D

 37 37  0     1  0  0  0  0  0999 V2000
    2.6340   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2  4  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAECAAADUzBgAQCAAIQAgCoAQV2VAAAAAAgAgAgAAEwAAgCBBIAgAAEQAAAhACQEAAYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxy-6-(1-hydroxy-1-methyl-propyl)-3-isobutyl-pyrazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)-2-pyrazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazin-2-one

> <PUBCHEM_IUPAC_NAME>
1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylpropyl)-1-oxidanyl-6-(2-oxidanylbutan-2-yl)pyrazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-6-(1-hydroxy-1-methyl-propyl)-3-isobutyl-pyrazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)14(10)17/h7-8,16-17H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ARNQMQXMJRUMRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
240.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
240.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C1=CN=C(C(=O)N1O)CC(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C1=CN=C(C(=O)N1O)CC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
73.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6  1  3
12  14  8
4  14  8
4  7  8
5  12  8
5  13  8
7  13  8

$$$$