44564050
  -OEChem-05062416522D

 52 55  0     0  0  0  0  0  0999 V2000
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -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
    2.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    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
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    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
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    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
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.2847    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    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
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  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 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44564050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBQAAAHgAQAAAADQyBmAIyBoLABACIAqVSUAACCAAkIAAIiAGGCMgMJjKEtTuEMSAk1BGIqceZyeCOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-methoxyphenyl)-1,4-dioxo-2-naphthyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(4-methoxyphenyl)-1,4-dioxo-2-naphthalenyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-methoxyphenyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1,4-diketo-3-(4-methoxyphenyl)-2-naphthyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23NO4/c1-29-17-13-11-15(12-14-17)20-21(25-24(28)16-7-3-2-4-8-16)23(27)19-10-6-5-9-18(19)22(20)26/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FFFQFJFPOSJSQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
389.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
72.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
16  18  8
16  20  8
18  21  8
19  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8

$$$$