3705251
  -OEChem-04232419182D

 49 52  0     0  0  0  0  0  0999 V2000
    2.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    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
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    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
    4.5981    0.2500    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
    2.8660    1.2500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    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
    7.2241   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3705251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBAAAAHgAQAAAADCzhmAYwAIPABACIAqRSQAACAAAkAAAIiIGIAMgKIDKAlTGHIQAgkACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(cyclohexylamino)-3-morpholino-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(cyclohexylamino)-3-(4-morpholinyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclohexylamino)-3-morpholin-4-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(cyclohexylamino)-3-morpholin-4-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(cyclohexylamino)-3-morpholin-4-yl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexylamino)-3-morpholino-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O3/c23-19-15-8-4-5-9-16(15)20(24)18(22-10-12-25-13-11-22)17(19)21-14-6-2-1-3-7-14/h4-5,8-9,14,21H,1-3,6-7,10-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
DHYLABQSWCLGSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
340.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
18  21  8
18  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$