69599141
  -OEChem-04262410372D

 48 50  0     0  0  0  0  0  0999 V2000
    5.6244   -1.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    2.5307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -4.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    0.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -1.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    2.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498    2.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    3.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -2.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -2.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982    4.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    3.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -4.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -4.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -5.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    5.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016    4.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 48  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  3  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69599141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQCAAADAzhmAYwBILABkCIAqVSUACCCAAkIgAIiIGODMgOdjKEtTuWOSjk1hGYqceYyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O4/c25-14-13-23-22(27)19(24-21(26)17-9-5-2-6-10-17)15-18-11-12-20(28-18)16-7-3-1-4-8-16/h1-12,15,25H,13-14H2,(H,23,27)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QOXLBFCCSFRYKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
376.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(O2)C=C(C(=O)NCCO)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  8  8
10  16  8
10  17  8
12  13  8
16  21  8
17  22  8
19  24  8
19  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
7  12  8
8  13  8
9  11  1

$$$$