56951832
  -OEChem-05062403202D

 54 57  0     0  0  0  0  0  0999 V2000
    2.0000    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   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
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    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
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    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
    6.3301   -0.2500    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
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   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
    4.8101    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3700    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 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  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 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAzhmAYwwIPABACIAqRSQACCAAAlAgAIiIGIZMgKIDLA1bGHIQhgkADYyccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O3/c27-22-18-9-4-5-10-19(18)23(28)21(25-17-7-2-1-3-8-17)20(22)24-11-6-12-26-13-15-29-16-14-26/h1-5,7-10,24-25H,6,11-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
DJGMZBPMABRJTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
391.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCCNC2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCCNC2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$