59467587
  -OEChem-05092401242D

 53 54  0     0  0  0  0  0  0999 V2000
    8.0622    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    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   -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
    4.5981   -4.5000    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
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    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
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59467587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAqFSEACCCAAgIAAIiAAOiMgNZyKEMRqQMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,5E)-1-(4-methyl-1-piperazinyl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,5<I>E</I>)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
(2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,5E)-1-(4-methylpiperazino)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O5/c1-21-9-11-22(12-10-21)19(24)8-7-16(23)6-5-15-13-17(25-2)20(27-4)18(14-15)26-3/h5-8,13-14H,9-12H2,1-4H3/b6-5+,8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
JVEJWGKOGHNWBV-BSWSSELBSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
374.18417193

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)/C=C/C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.18417193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  20  8
17  21  8
20  24  8
21  23  8
22  23  8
22  24  8

$$$$