56932096
  -OEChem-04252416522D

 47 49  0     0  0  0  0  0  0999 V2000
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    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
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    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
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5208    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
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.8100    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  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqRSQACCAAAkAAAIiIGIAMgIYDKAlTGUIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethyl-1-piperazinyl)-3-(prop-2-enylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene-1,4-dione

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O2/c1-3-9-20-16-17(22-12-10-21(4-2)11-13-22)19(24)15-8-6-5-7-14(15)18(16)23/h3,5-8,20H,1,4,9-13H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NIVLKRJYIVBLIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
325.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NCC=C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  17  8
14  18  8
17  19  8
18  21  8
19  22  8
21  22  8

$$$$