56932098
  -OEChem-05142409522D

 52 53  0     0  0  0  0  0  0999 V2000
    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
    5.4641   -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
    2.8660   -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
    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
    2.0000   -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
   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
    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
    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
    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
    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
    7.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.5369    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 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqRSQACCAAAkAAAIiIGIAMgIIDKA1TGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(allylamino)-3-[3-(diethylamino)propylamino]naphthalene-1,4-dione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(allylamino)-3-[3-(diethylamino)propylamino]-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O2/c1-4-12-21-17-18(22-13-9-14-23(5-2)6-3)20(25)16-11-8-7-10-15(16)19(17)24/h4,7-8,10-11,21-22H,1,5-6,9,12-14H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FIWSWDYMUYNQOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
341.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  19  8
15  20  8
19  22  8
20  23  8
22  23  8

$$$$