56951845
  -OEChem-05082410492D

 53 54  0     0  0  0  0  0  0999 V2000
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqVSUAACAAAkAAAIiIGIAMgIIDKA1TGEIQAglgCIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[3-(diethylamino)propylamino]-1,4-dioxo-2-naphthyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[3-(diethylamino)propylamino]-1,4-dioxo-2-naphthalenyl]-N-methylacetamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O3/c1-5-23(6-2)13-9-12-21-17-18(22(4)14(3)24)20(26)16-11-8-7-10-15(16)19(17)25/h7-8,10-11,21H,5-6,9,12-13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BFRXUYUSNFNDHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
357.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
15  20  8
16  21  8
20  24  8
21  25  8
24  25  8

$$$$