422098
  -OEChem-05102418162D

 39 41  0     0  0  0  0  0  0999 V2000
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
422098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqVSUAACAAAkAAAIiIGIAMgIYDKAlTGUIQAglACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,4-dioxo-3-piperazin-1-yl-2-naphthyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1,4-dioxo-3-(1-piperazinyl)-2-naphthalenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,4-dioxo-3-piperazin-1-ylnaphthalen-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,4-dioxo-3-piperazin-1-ylnaphthalen-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-piperazin-1-yl-naphthalen-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,4-diketo-3-piperazino-2-naphthyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O3/c1-10(20)18-13-14(19-8-6-17-7-9-19)16(22)12-5-3-2-4-11(12)15(13)21/h2-5,17H,6-9H2,1H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XKNKNFCVUQGVBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
299.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
299.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCNCC3

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  15  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8

$$$$