60815
  -OEChem-04242403532D

 55 56  0     0  0  0  0  0  0999 V2000
    2.7660    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    3.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    4.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -4.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    1.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484   -0.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -2.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    3.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    3.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    5.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    4.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    2.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    0.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    3.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    2.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -4.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -5.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -4.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADIjBkAYyyIMABACIACXSWACCAAAhAgAIiAGIZIgKIDrA0bGFIAhmhADYyAc0AAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 1-(3-methoxy-3-oxo-propyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methoxy-3-oxopropyl)-4-[N-(1-oxopropyl)anilino]-4-piperidinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 1-(3-methoxy-3-oxopropyl)-4-(<I>N</I>-propanoylanilino)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1-(3-methoxy-3-oxidanylidene-propyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-keto-3-methoxy-propyl)-4-(N-propionylanilino)isonipecotic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTVQQQVZCWLTDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
376.19982200

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.19982200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  19  8
15  20  8
19  24  8
20  25  8
24  26  8
25  26  8

$$$$