109140
 OpenBabel05082101102D

 44 45  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.4239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    2.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    3.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  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  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  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  0  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
 15 17  1  0  0  0  0
 15 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
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109140

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
353

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAAAAAAAHgAQAAAADTzhgAYCCALABAAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAHAAAEFgCQAAGc1/AOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-isopropyl-5-methyl-cyclohexyl) 5-oxopyrrolidine-2-carboxylate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5-methyl-2-propan-2-ylcyclohexyl) 5-oxopyrrolidine-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
(5-methyl-2-propan-2-ylcyclohexyl) 5-oxopyrrolidine-2-carboxylate

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17)

>  <PUBCHEM_IUPAC_INCHIKEY>
SLHPMAOXNSLXEH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
267.183444

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H25NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)OC(=O)C2CCC(=O)N2)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C(C1)OC(=O)C2CCC(=O)N2)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
55.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.183444

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
6  1  3
15  16  3
5  11  3
8  12  3

$$$$
