57646531
  -OEChem-05082400472D

 51 53  0     0  0  0  0  0  0999 V2000
    6.9484   -1.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    0.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    2.5307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9905    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -4.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9850    2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    4.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5728    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    2.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    3.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    4.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836    3.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437    0.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    3.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -1.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -2.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -2.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -4.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -4.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -5.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    4.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    2.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9193    5.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894    3.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5305    5.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 48  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57646531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQCAAADAzhmAYwBILABkCIAqVSUACCCAAkIgAIiIGODMgMdjKEtTuWeSjm1hGIqceYyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1-(3-hydroxypropylcarbamoyl)-2-(5-phenyl-2-furyl)vinyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(5-phenyl-2-furanyl)prop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-3-(3-hydroxypropylamino)-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-3-oxidanylidene-3-(3-oxidanylpropylamino)-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-1-(3-hydroxypropylcarbamoyl)-2-(5-phenyl-2-furyl)vinyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O4/c26-15-7-14-24-23(28)20(25-22(27)18-10-5-2-6-11-18)16-19-12-13-21(29-19)17-8-3-1-4-9-17/h1-6,8-13,16,26H,7,14-15H2,(H,24,28)(H,25,27)/b20-16+

> <PUBCHEM_IUPAC_INCHIKEY>
DTHCNMYNIHHBSF-CAPFRKAQSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
390.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=C(O2)C=C(C(=O)NCCCO)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(O2)/C=C(\C(=O)NCCCO)/NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.15795719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  10  8
1  11  8
10  16  8
11  17  8
15  19  8
15  20  8
16  17  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$