126816819
  -OEChem-06192423262D

 41 42  0     0  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126816819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAACAThkAYwBoMABACIACFSEACCCAAgIAAIiAEOCMgMZiaEMRqWOCCm5hGIqIeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenoxy-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1-oxoprop-2-enyl)-1-piperazinyl]-3-phenoxy-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenoxy-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-phenoxy-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenoxy-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-acryloylpiperazino)-3-phenoxy-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O3/c1-2-15(19)17-9-11-18(12-10-17)16(20)8-13-21-14-6-4-3-5-7-14/h2-7H,1,8-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
PKQSHDJAFDAXFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
288.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCN(CC1)C(=O)CCOC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCN(CC1)C(=O)CCOC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$
