28358
 OpenBabel05082101102D

 40 40  0  0  1  0  0  0  0  0999 V2000
    4.5981    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28358

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
237

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABEAIAAAACAAAEAAADAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-isopropyl-5-methyl-cyclohexyl) 2-hydroxypropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanoic acid (5-methyl-2-propan-2-ylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxypropanoate

>  <PUBCHEM_IUPAC_NAME>
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxypropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-methyl-2-propan-2-yl-cyclohexyl) 2-oxidanylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxypropionic acid (2-isopropyl-5-methyl-cyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UJNOLBSYLSYIBM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
228.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
228.33

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
5  1  3
15  3  3
4  10  3
7  11  3

$$$$
