11836772
  -OEChem-05072407262D

 61 64  0     0  0  0  0  0  0999 V2000
    5.3597   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -1.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4937    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -3.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -3.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 24  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
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 15 27  1  0  0  0  0
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 15 37  1  0  0  0  0
 16 28  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
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 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11836772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAzBmAQywIPAAACIAqVSUACCAAAlAgAIiAGIZMgIIDLAlbGEIQhglADIyccZiYCOgACAAAAQAAAAAQAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27N3O3/c1-4-30(5-2)21-17-15-20(16-18-21)29-25-26(31(19(3)32)22-11-7-6-8-12-22)28(34)24-14-10-9-13-23(24)27(25)33/h6-18,29H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PCVGNMSGWJDBME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
453.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N(C4=CC=CC=C4)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N(C4=CC=CC=C4)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  23  8
13  17  8
13  18  8
14  19  8
14  20  8
17  19  8
18  20  8
21  29  8
21  30  8
22  25  8
23  26  8
25  26  8
29  32  8
30  33  8
32  34  8
33  34  8
9  10  8
9  22  8

$$$$