55588093
  -OEChem-04192410342D

 60 62  0     0  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    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
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    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
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    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
    6.9290    2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    3.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    4.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    3.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 30  1  0  0  0  0
  6 27  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
55588093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADCzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOjMgNJyKEsRuEMCpnxhWKqYfw4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-cyclopropyl-<I>N</I>-[(2,5-dimethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-cyclopropyl-N-(2,5-dimethoxybenzyl)-3-(3,4,5-trimethoxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29NO6/c1-27-19-9-10-20(28-2)17(14-19)15-25(18-7-8-18)23(26)11-6-16-12-21(29-3)24(31-5)22(13-16)30-4/h6,9-14,18H,7-8,15H2,1-5H3/b11-6+

> <PUBCHEM_IUPAC_INCHIKEY>
IJTYDNVYOCKQCE-IZZDOVSWSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
427.19948764

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)CN(C2CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)CN(C2CC2)C(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.19948764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  15  8
13  16  8
15  19  8
16  18  8
18  20  8
19  20  8
21  23  8
21  24  8
23  26  8
24  25  8
25  27  8
26  27  8

$$$$