7909617
  -OEChem-05092407222D

 50 52  0     0  0  0  0  0  0999 V2000
    8.1667   -0.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7909617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzhmAYyBILABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiICOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-2-(2-furyl)-1-(2-phenylethylcarbamoyl)vinyl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-1-(furan-2-yl)-3-oxidanylidene-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-2-(2-furyl)-1-(phenethylcarbamoyl)vinyl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O3/c1-17-9-11-19(12-10-17)22(26)25-21(16-20-8-5-15-28-20)23(27)24-14-13-18-6-3-2-4-7-18/h2-12,15-16H,13-14H2,1H3,(H,24,27)(H,25,26)/b21-16-

> <PUBCHEM_IUPAC_INCHIKEY>
LULDXDOUXVAEPB-PGMHBOJBSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
374.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.16304257

> <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>
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  24  8
1  28  8
11  15  8
12  16  8
13  20  8
13  21  8
15  19  8
16  19  8
18  22  8
18  23  8
20  22  8
21  23  8
24  26  8
26  27  8
27  28  8
8  11  8
8  12  8

$$$$