4694338
  -OEChem-05132401372D

 46 49  0     0  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  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 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  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
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4694338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACBAAAAHgAAAAAADAzhmAYwAIMABACIAqRSQAACAAAkAAAIiAGIAMgKIDKAlTGHIQAggACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-morpholin-4-yl-3-piperidin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-morpholin-4-yl-3-piperidin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-morpholin-4-yl-3-piperidin-1-yl-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-morpholino-3-piperidino-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O3/c22-18-14-6-2-3-7-15(14)19(23)17(21-10-12-24-13-11-21)16(18)20-8-4-1-5-9-20/h2-3,6-7H,1,4-5,8-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
IOIOAINSEALILH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
326.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
17  20  8
17  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$