72695663
  -OEChem-04162415522D

 54 56  0     0  0  0  0  0  0999 V2000
    6.3301   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    3.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 30  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 37  1  0  0  0  0
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 15 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
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 21 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
72695663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzhmAYyAIPABACIAqVSUAACAAAkAAAIiIGIAMgKYDKAlTGVIQAglgCYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methoxyethyl)-<I>N</I>-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-2-piperazin-1-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methoxyethyl)-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]-2-piperazin-1-ylacetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N4O4/c1-21-17-18(20(27)15-6-4-3-5-14(15)19(17)26)24(11-12-28-2)16(25)13-23-9-7-22-8-10-23/h3-6,21-22H,7-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PELJWJGHMSAEBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
386.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C(C(=O)C2=CC=CC=C2C1=O)N(CCOC)C(=O)CN3CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C(C(=O)C2=CC=CC=C2C1=O)N(CCOC)C(=O)CN3CCNCC3

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.19540532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
19  20  8
19  23  8
20  24  8
23  25  8
24  26  8
25  26  8

$$$$