70522714
  -OEChem-05082404592D

 60 61  0     1  0  0  0  0  0999 V2000
    8.0622    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  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
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADSzBmAYyBoNABACIAiFSEACCCAAgIAAIiAGOiMgNZzKEsTqUMCIl1hWKqYeA4DwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-[4-[(E)-1-oxo-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-[4-[(<I>E</I>)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)acryloyl]piperazino]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31N3O5/c1-14(2)18(21(22)26)24-12-10-23(11-13-24)17(25)9-7-15-6-8-16(27-3)20(29-5)19(15)28-4/h6-9,14,18H,10-13H2,1-5H3,(H2,22,26)/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
DTLIVWMSZLQKJM-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
405.22637110

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N)N1CCN(CC1)C(=O)C=CC2=C(C(=C(C=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N)N1CCN(CC1)C(=O)/C=C/C2=C(C(=C(C=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.22637110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  12  3

$$$$