575179
  -OEChem-05082406542D

 42 44  0     0  0  0  0  0  0999 V2000
    2.8660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    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
    6.3580    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
575179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzhmAYwAIPABACIAqRSQACCAAAkAgAIiIEIBMgKIDKA1RGHIQhgkACYiccciYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(4-morpholinyl)propylamino]naphthalene-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-morpholin-4-ylpropylamino)naphthalene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
4-(3-morpholin-4-ylpropylamino)naphthalene-1,2-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O3/c20-16-12-15(13-4-1-2-5-14(13)17(16)21)18-6-3-7-19-8-10-22-11-9-19/h1-2,4-5,12,18H,3,6-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
XRARWNTZXFRFCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
300.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCCNC2=CC(=O)C(=O)C3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCCNC2=CC(=O)C(=O)C3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  15  8
14  17  8
15  20  8
17  21  8
20  22  8
21  22  8

$$$$