70570431
  -OEChem-05102422482D

 63 64  0     0  0  0  0  0  0999 V2000
    9.7942    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
  6 54  1  0  0  0  0
  7 26  2  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 43  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 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  2  3  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70570431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQCAAADATBmAYyDoPABgCIAiHSGACCCAAgIAAIiIGOiMgNZzKEsTqUcCIl1hWKqYek4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetyl]amino]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-oxo-2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]ethyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetyl]amino]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethanoylamino]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]acetyl]amino]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N3O7/c1-30-17-13-16(14-18(31-2)22(17)32-3)6-7-20(27)25-11-9-24(10-12-25)15-19(26)23-8-4-5-21(28)29/h6-7,13-14H,4-5,8-12,15H2,1-3H3,(H,23,26)(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
NJGAGGDBMGBXBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
449.21620034

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
449.5

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.21620034

> <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>
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>
18  21  1
23  24  8
23  25  8
24  28  8
25  27  8
27  29  8
28  29  8

$$$$