56932090
  -OEChem-04262413142D

 51 53  0     0  0  0  0  0  0999 V2000
    2.0000   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzhmAYwAIPABACIAqRSQACCAAAkAAAIiIGIAMgKIDKA1TGHIQAgkACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O3/c1-2-8-21-17-18(22-9-5-10-23-11-13-26-14-12-23)20(25)16-7-4-3-6-15(16)19(17)24/h2-4,6-7,21-22H,1,5,8-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
QYIDOZBENITZRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
355.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCN3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCN3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
17  20  8
18  21  8
20  23  8
21  24  8
23  24  8

$$$$