49724662
  -OEChem-05062416272D

 46 48  0     1  0  0  0  0  0999 V2000
    8.9282    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49724662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAzhmAYyxoPABACIAiVSUACCCAAlIgAIiIGOfMgMZjbEtbuWOWjm9hHI6YeYyCCOAAAAAAAIACAAAAAAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-N-[2-(3-oxopiperazin-1-yl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-N-[2-(3-oxo-1-piperazinyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-<I>N</I>-[2-(3-oxopiperazin-1-yl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-ethoxy-N-[2-(3-oxopiperazin-1-yl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-N-[2-(3-oxidanylidenepiperazin-1-yl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-N-[2-(3-ketopiperazino)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O3/c1-2-25-17-10-6-3-7-14(17)19(24)21-15-8-4-5-9-16(15)22-12-11-20-18(23)13-22/h3-10H,2,11-13H2,1H3,(H,20,23)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
AGQYGSJSAGBYGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
339.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2N3CCNC(=O)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2N3CCNC(=O)C3

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$