60414415
  -OEChem-05042420112D

 58 60  0     1  0  0  0  0  0999 V2000
    4.5981    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564    2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  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 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60414415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADSzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOjMgNJyKEsRuEMCplxhWKqYfQ4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-benzyl-N-(1-cyclopropylethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(1-cyclopropylethyl)-N-(phenylmethyl)-3-(2,4,5-trimethoxyphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-benzyl-<I>N</I>-(1-cyclopropylethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-benzyl-N-(1-cyclopropylethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(1-cyclopropylethyl)-N-(phenylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-asaryl-N-benzyl-N-(1-cyclopropylethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29NO4/c1-17(19-10-11-19)25(16-18-8-6-5-7-9-18)24(26)13-12-20-14-22(28-3)23(29-4)15-21(20)27-2/h5-9,12-15,17,19H,10-11,16H2,1-4H3/b13-12+

> <PUBCHEM_IUPAC_INCHIKEY>
SZIOBCIPKNHWGW-OUKQBFOZSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
395.20965841

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CC1)N(CC2=CC=CC=C2)C(=O)C=CC3=CC(=C(C=C3OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CC1)N(CC2=CC=CC=C2)C(=O)/C=C/C3=CC(=C(C=C3OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.20965841

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  25  8
23  24  8
24  26  8
25  26  8
9  10  3

$$$$