70637807
  -OEChem-04252413112D

 39 36  0     0  0  0  0  0  0999 V2000
    3.1350    3.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    7.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    7.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    7.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    8.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    8.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    8.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    6.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    6.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    8.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    5.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    6.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    4.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    5.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
111

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAQCAAACASAgAACCAAAAgAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAAAQAAEIAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;cyclohexane;3-oxobutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;cyclohexane;3-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
azane;cyclohexane;3-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
azane;cyclohexane;3-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;cyclohexane;3-oxidanylidenebutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetoacetic acid;ammonia;cyclohexane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12.C4H6O3.2H3N/c1-2-4-6-5-3-1;1-3(5)2-4(6)7;;/h1-6H2;2H2,1H3,(H,6,7);2*1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TZUJGZKFLCDVOR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
220.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C10H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
220.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC(=O)O.C1CCCCC1.N.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC(=O)O.C1CCCCC1.N.N

> <PUBCHEM_CACTVS_TPSA>
56.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$