9164934
  -OEChem-04162414512D

 56 58  0     0  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
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  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 13  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
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
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 16 18  1  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9164934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgAQAAAADQjhkAYzyIPABACIACVSWACCAAAhAgAIiAEIZIiIYDLAkZGcIAholgLIyCcUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-[anilino(oxo)methyl]-4-piperidinyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[1-(phenylcarbamoyl)piperidin-4-yl]carbonylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(phenylcarbamoyl)isonipecotoyl]piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N4O4/c1-2-28-20(27)24-14-12-22(13-15-24)18(25)16-8-10-23(11-9-16)19(26)21-17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZNHBKUWMFWCIIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
388.21105539

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)C(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)C(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
82.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.21105539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
21  23  8
21  24  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$