651792
  -OEChem-05082413272D

 51 51  0     0  0  0  0  0  0999 V2000
    3.2087    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    5.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    6.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    8.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    8.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    8.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 25  1  0  0  0  0
  2 50  1  0  0  0  0
  3 26  1  0  0  0  0
  3 51  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  2  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
651792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAAHgAACAAACADBkgQ/mJcIEgCoADH3fAKAgCkRAqAJUCD4ZBCBSIBASWAUBAgIBgLBACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;oxalic acid

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamide;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-diethyl-2-[4-(2-pyrimidyl)piperazino]acetamide;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23N5O.C2H2O4/c1-3-18(4-2)13(20)12-17-8-10-19(11-9-17)14-15-6-5-7-16-14;3-1(4)2(5)6/h5-7H,3-4,8-12H2,1-2H3;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
DFXMUFBCXLMKDX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
367.18556891

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
367.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)CN1CCN(CC1)C2=NC=CC=N2.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)CN1CCN(CC1)C2=NC=CC=N2.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.18556891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  23  8
22  24  8
23  24  8
9  17  8
9  22  8

$$$$