6111166
  -OEChem-05201300432D

 55 56  0     0  0  0  0  0  0999 V2000
    4.5981   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 22  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6111166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAzBmAYyBoLiBACoAyFyEACSCAAkIAAaiIG+jNgNZ7KEtTuUMSpl3hWKqYe6/J7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazino]-2-oxo-ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxidanylidene-ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-2-[(N'E)-N'-[1-(4-methoxyphenyl)ethylidene]hydrazino]ethyl]-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O6/c1-13(14-6-8-16(27-2)9-7-14)23-24-19(25)12-22-21(26)15-10-17(28-3)20(30-5)18(11-15)29-4/h6-11H,12H2,1-5H3,(H,22,26)(H,24,25)/b23-13+

> <PUBCHEM_IUPAC_INCHIKEY>
QNVVQDCRMKQMPB-YDZHTSKRSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
415.174336

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
415.4397

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)CNC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)CNC(=O)C1=CC(=C(C(=C1)OC)OC)OC)/C2=CC=C(C=C2)OC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.174336

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
11  12  8
11  13  8
12  14  8
13  15  8
18  20  8
18  21  8
20  24  8
21  25  8
23  24  8
23  25  8

$$$$