24790240
  -OEChem-04242411582D

 52 54  0     1  0  0  0  0  0999 V2000
    7.1391   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5411   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    1.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    1.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -2.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    2.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    5.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -6.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    5.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    6.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24790240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAAAAAADQTBmAQyBIMABECIAqFSEACCCAAkIAAIiAGODMgOJjqE9TuHOSjkxhGYqYeYk4IOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-N-[(5-methyl-2-furyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-[(5-methyl-2-furanyl)methyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-<I>N</I>-[(5-methylfuran-2-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxidanylidene-1-(2-phenylethyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-N-methyl-N-[(5-methyl-2-furyl)methyl]-1-phenethyl-nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3/c1-16-8-10-19(26-16)15-22(2)21(25)18-9-11-20(24)23(14-18)13-12-17-6-4-3-5-7-17/h3-8,10,18H,9,11-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XLRCDPCJDCWAEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
354.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)CN(C)C(=O)C2CCC(=O)N(C2)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)CN(C)C(=O)C2CCC(=O)N(C2)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  18  8
15  19  8
17  20  8
18  21  8
19  22  8
20  24  8
21  25  8
22  25  8
23  24  8
3  17  8
3  23  8
6  12  3

$$$$