11362835
  -OEChem-04262414442D

 63 66  0     0  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    4.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    4.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 19 26  2  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 32  1  0  0  0  0
 28 54  1  0  0  0  0
 29 33  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  2  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11362835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAzBmAQyAIMAAACIAqVSUACCAAAkAAAIiAGIBMgIYDKAlTGUIQhghgCIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)-1,4-dioxo-2-naphthyl]-N-methyl-acetamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-benzylpiperazin-1-yl)-<I>N</I>-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzylpiperazino)-N-[3-(dimethylamino)-1,4-diketo-2-naphthyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N4O3/c1-27(2)23-24(26(33)21-12-8-7-11-20(21)25(23)32)28(3)22(31)18-30-15-13-29(14-16-30)17-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LZTDQKSPDRUZAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
446.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=C(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)CN3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=C(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)CN3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
64.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  18  8
15  19  8
18  25  8
19  26  8
22  23  8
22  28  8
23  29  8
25  27  8
26  27  8
28  32  8
29  33  8
32  33  8

$$$$