10083174
  -OEChem-05072417442D

 31 33  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    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
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  ISO  1  27   2
M  END
> <PUBCHEM_COMPOUND_CID>
10083174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAAAAAADAzhmAYwAIMABACIAqRSQAACAAAkAgAIiAGIAMgKIDKAlTGHIQAggACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-deuterio-3-morpholino-naphthalene-1,4-dione

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO3/c16-13-9-12(15-5-7-18-8-6-15)14(17)11-4-2-1-3-10(11)13/h1-4,9H,5-8H2/i9D

> <PUBCHEM_IUPAC_INCHIKEY>
VEHBXPMGNIAHNU-QOWOAITPSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
244.09582002

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C(C(=O)C2=CC=CC=C2C1=O)N3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.09582002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  15  8
13  16  8
15  17  8
16  18  8
17  18  8

$$$$