55834397
  -OEChem-05082409242D

 59 61  0     0  0  0  0  0  0999 V2000
    9.7942    1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    2.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556    5.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    4.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918    3.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785    4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    5.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853    5.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  1  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55834397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAGOiMgNZzKEsTqUMCIlxjWKqYeF4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-oxo-2-[4-[(E)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]ethyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-oxo-2-[4-[(<I>E</I>)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-oxidanylidene-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-keto-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]ethyl]pyrrolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O7/c1-30-16-12-15(13-17(31-2)22(16)32-3)4-5-18(26)23-8-10-24(11-9-23)21(29)14-25-19(27)6-7-20(25)28/h4-5,12-13H,6-11,14H2,1-3H3/b5-4+

> <PUBCHEM_IUPAC_INCHIKEY>
QODGDTCDOPCHBD-SNAWJCMRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
445.18490021

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)C(=O)CN3C(=O)CCC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)C(=O)CN3C(=O)CCC3=O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.18490021

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

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

$$$$