60260210
  -OEChem-04232408232D

 57 58  0     1  0  0  0  0  0999 V2000
    4.5981    2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    3.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    3.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    3.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  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
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60260210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADSzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEsRqEMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-cyclopropyl-<I>N</I>-(3-methylpentan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-cyclopropyl-N-(1,2-dimethylbutyl)-3-(3,4,5-trimethoxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31NO4/c1-7-14(2)15(3)22(17-9-10-17)20(23)11-8-16-12-18(24-4)21(26-6)19(13-16)25-5/h8,11-15,17H,7,9-10H2,1-6H3/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
BZZBMSAGGPDNMM-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
361.22530847

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(C)N(C1CC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.22530847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  14  3
18  19  8
18  20  8
19  22  8
20  21  8
21  23  8
22  23  8
9  11  3

$$$$