70570426
  -OEChem-04242407042D

 63 64  0     0  0  0  0  0  0999 V2000
    4.5981   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5950    0.0000 N   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
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    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1181    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.4873    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
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    9.1403    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    4.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    5.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    4.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -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
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  7 26  2  0  0  0  0
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  8 15  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
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 10 19  1  0  0  0  0
 10 43  1  0  0  0  0
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 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 28 29  2  0  0  0  0
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 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
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 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70570426

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-[4-[(E)-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)/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
NJGAGGDBMGBXBH-VOTSOKGWSA-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=C/C(=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>
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>
23  24  8
23  25  8
24  28  8
25  27  8
27  29  8
28  29  8

$$$$