5321825
  -OEChem-04232403082D

 60 61  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5 27  1  0  0  0  0
  5 53  1  0  0  0  0
  6 28  1  0  0  0  0
  6 54  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 41  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 43  1  0  0  0  0
 16 20  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  2  0  0  0  0
 23 49  1  0  0  0  0
 24 30  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADATBmAYyBoLABgCIAiFSEACCCAAgIAAIiIAOiMgNJiKGsRqEcCMk1hGLuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]butyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enyl]amino]butyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)-<I>N</I>-[4-[[(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3-methoxy-4-oxidanyl-phenyl)-N-[4-[[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]butyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)-N-[4-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]amino]butyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
CHEMZHJQHCVLFI-MKICQXMISA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
440.19473662

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)NCCCCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.19473662

> <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>
2

> <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>
17  21  8
17  23  8
18  22  8
18  24  8
21  25  8
22  26  8
23  29  8
24  30  8
25  27  8
26  28  8
27  29  8
28  30  8

$$$$
