646328
  -OEChem-05102411182D

 35 36  0     0  0  0  0  0  0999 V2000
    5.3147    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgAAAAAADQThkAYyDIMABECIAKnSmAKCCAAkIAAIiAHODMgOJjKEtT+HGSjkxhGYqYa8FwIKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-furanyl(oxo)methyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-(furan-2-ylcarbonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furoyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17NO4/c1-2-17-13(16)10-5-7-14(8-6-10)12(15)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GZBGPLYWYCOXHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
251.11575802

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
251.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)C(=O)C2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)C(=O)C2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
59.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.11575802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  15  8
15  17  8
17  18  8
4  13  8
4  18  8

$$$$