24752885
 OpenBabel05082101102D

 45 45  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 C   0  0  1  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
    4.5981   -3.9050    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
    6.3301   -3.9050    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
    2.8660   -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
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.3800    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
    6.0201   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.3681    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
    1.4631   -2.7150    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
    3.4860   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  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 20  1  6  0  0  0
  6  1  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  1  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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 24  1  1  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24752885

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
311

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACQAAEAAAAAAGI5vgOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(1<I>R</I>,2<I>S</I>,5<I>R</I>)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-5-oxidanylidene-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-5-keto-valeric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)/t11-,12+,13-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CTMTYSVTTGVYAW-FRRDWIJNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
270.183109

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
270.36

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCCC(=O)O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.183109

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  1  6
5  11  5
8  12  6

$$$$
