56951847
  -OEChem-05102408522D

 52 55  0     0  0  0  0  0  0999 V2000
    2.0000   -3.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   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
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    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
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2708    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
    4.5981   -2.2500    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   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgBQAAABrAzBmAQyAIPAAACIAqVSUACCAAAkAAQIiAGIBOgIYDKAlTGUIQhghACIi9cZiYCOggAAAAAQAAAEAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]benzamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-N-[3-(4-ethylpiperazin-1-yl)-1,4-bis(oxidanylidene)naphthalen-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N-[3-(4-ethylpiperazino)-1,4-diketo-2-naphthyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22BrN3O3/c1-2-26-11-13-27(14-12-26)20-19(25-23(30)15-7-9-16(24)10-8-15)21(28)17-5-3-4-6-18(17)22(20)29/h3-10H,2,11-14H2,1H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
GVPQBINOACMFMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
467.08445

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
468.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.08445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$