7230457
  -OEChem-05112423252D

 53 56  0     0  0  0  0  0  0999 V2000
    8.4641   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    3.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    3.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.9510    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1301    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1301    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -1.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -1.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -0.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675    1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2169   -0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2169    2.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6659    0.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6659    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    4.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    3.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    3.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 28  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
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
7230457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAzBmAQyAIPAAACIAqVSUACCAAAkAAAIiIGIBMgIYDKAlTGUIQhglACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-benzylpiperazin-4-ium-1-yl)-1,4-diketo-2-naphthyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O3/c1-16(27)24-20-21(23(29)19-10-6-5-9-18(19)22(20)28)26-13-11-25(12-14-26)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,24,27)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FTWCUMNNYGYTJJ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
390.18176664

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N3O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CC[NH+](CC3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CC[NH+](CC3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.18176664

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  17  8
13  18  8
16  20  8
16  23  8
17  21  8
18  22  8
20  24  8
21  25  8
22  25  8
23  26  8
24  27  8
26  27  8

$$$$