10199004
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10199004

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
298

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACQAAEAAAAAAHDwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-isopropyl-5-methyl-cyclohexoxy)-4-oxo-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(5-methyl-2-propan-2-yl-cyclohexyl)oxy-4-oxidanylidene-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-isopropyl-5-methyl-cyclohexoxy)-4-keto-butyric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)

>  <PUBCHEM_IUPAC_INCHIKEY>
BLILOGGUTRWFNI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
256.167459

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
256.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.167459

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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
5  11  3
8  12  3

$$$$
