67910810
  -OEChem-05221318062D

 46 47  0     0  0  0  0  0  0999 V2000
    7.7331   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    4.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  3  0  0  0
 12 33  1  0  0  0  0
 13 21  3  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67910810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABADICiFSEACCCAAgIAAIiAAOiMgNZyKEMRqQMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-ethynyl-1-piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME>
1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-ethynylpiperazino)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O4/c1-5-19-8-10-20(11-9-19)17(21)7-6-14-12-15(22-2)18(24-4)16(13-14)23-3/h1,6-7,12-13H,8-11H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
QQOMHNINYUEBPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
330.157957

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.37828

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)C#C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.157957

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  1
15  16  8
15  17  8
16  19  8
17  18  8
18  20  8
19  20  8

$$$$