5455620
  -OEChem-04252407542D

 54 56  0     0  0  0  0  0  0999 V2000
    3.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -3.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    3.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0685    3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9345    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -4.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -4.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -4.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -4.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    0.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    5.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    5.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189    3.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0036    4.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5455620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzhmAYyBoLABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjmxhGIqceYyOCOwAACAAAYAACAAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-2-(2-furyl)-1-[(2-methoxyphenyl)methylcarbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(2-furanyl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-2-(2-furyl)-1-(o-anisylcarbamoyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O4/c1-16-10-11-18(13-17(16)2)23(27)26-21(14-20-8-6-12-30-20)24(28)25-15-19-7-4-5-9-22(19)29-3/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27)/b21-14+

> <PUBCHEM_IUPAC_INCHIKEY>
JBIWNZDZVDTKLQ-KGENOOAVSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
404.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=CC=CC=C3OC)C

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.17360725

> <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>
11  17  8
11  20  8
13  14  8
17  23  8
2  26  8
2  30  8
20  24  8
23  25  8
24  25  8
26  27  8
27  28  8
28  30  8
7  12  8
7  8  8
8  13  8
9  12  8
9  14  8

$$$$