11615984
 OpenBabel05082101102D

 46 46  0  0  1  0  0  0  0  0999 V2000
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  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  6  0  0  0
  6  9  1  0  0  0  0
  6 12  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 13  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 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 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
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11615984

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
315

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAADQDhgAYCCALABAAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAHAAAAFgCQAAEYiMCOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanecarbonyl]amino]acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxomethyl]amino]acetic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[(1<I>R</I>,2<I>S</I>,5<I>R</I>)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]acetate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]carbonylamino]ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanecarbonyl]amino]acetic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H27NO3/c1-5-19-14(17)9-16-15(18)13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,16,18)/t11-,12+,13-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GWRCTWAPTXBPHW-FRRDWIJNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
269.199094

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H27NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
269.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CNC(=O)C1CC(CCC1C(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CNC(=O)[C@@H]1C[C@@H](CC[C@H]1C(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
55.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.199094

>  <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>
5  11  5
6  12  6
8  13  6

$$$$
