60618657
  -OEChem-05052418052D

 57 59  0     0  0  0  0  0  0999 V2000
    4.5981    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    6.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    5.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  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 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
60618657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgAAAAAADATBmAYyBsMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEsRuEMCIlxhWKqYeQ4NwOoAADCAAQQABAAAYQACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-methyl-N-[2-(1-naphthyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-methyl-N-[2-(1-naphthalenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-methyl-<I>N</I>-(2-naphthalen-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-methyl-N-(2-naphthalen-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-methyl-N-(2-naphthalen-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-methyl-N-[2-(1-naphthyl)ethyl]-3-(3,4,5-trimethoxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27NO4/c1-26(15-14-20-10-7-9-19-8-5-6-11-21(19)20)24(27)13-12-18-16-22(28-2)25(30-4)23(17-18)29-3/h5-13,16-17H,14-15H2,1-4H3/b13-12+

> <PUBCHEM_IUPAC_INCHIKEY>
PMAYAWDFKYIEIE-OUKQBFOZSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
405.19400834

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC1=CC=CC2=CC=CC=C21)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC1=CC=CC2=CC=CC=C21)C(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.19400834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  13  8
10  15  8
11  14  8
12  18  8
13  14  8
15  19  8
18  19  8
21  23  8
21  24  8
23  26  8
24  25  8
25  27  8
26  27  8
7  11  8
7  9  8
9  10  8
9  12  8

$$$$