9883933
  -OEChem-04182419282D

 50 50  0     1  0  0  0  0  0999 V2000
    2.6200    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6200    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -2.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -3.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -3.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -2.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -3.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -3.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -0.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2400    2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569    2.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    3.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    3.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9883933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQCAAADwDxgAcCCALABgAIAACQGAAAAAAAAAAAAIEIAAEQABIAgAAuQAAEBgAEAAG8yOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[[[1-(2-methyl-1-oxopropoxy)ethoxy-oxomethyl]amino]methyl]cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[(1-isobutyryloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
TZDUHAJSIBHXDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
329.18383758

> <PUBCHEM_MOLECULAR_FORMULA>
C16H27NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
329.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.18383758

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  19  3

$$$$