1802442
  -OEChem-05052413002D

 57 59  0     0  0  0  0  0  0999 V2000
    4.0000    4.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2266    1.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -0.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    1.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    1.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -0.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -3.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -4.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -4.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -5.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -5.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -5.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    0.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    5.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    5.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    4.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189    2.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036    3.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009    3.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1802442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzhmAYyBoLABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqce4yOCOwAACAAAYAACAAAQAADAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O4/c1-17-10-11-20(15-18(17)2)24(28)27-22(16-21-8-6-14-31-21)25(29)26-13-12-19-7-4-5-9-23(19)30-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28)/b22-16+

> <PUBCHEM_IUPAC_INCHIKEY>
DHNBIESSXINVPW-CJLVFECKSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
418.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=CC=C3OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCCC3=CC=CC=C3OC)C

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  19  8
11  14  8
11  17  8
12  22  8
13  17  8
13  18  8
14  20  8
18  20  8
19  23  8
22  23  8
27  29  8
29  30  8
3  27  8
3  31  8
30  31  8
9  10  8
9  12  8

$$$$