33731271
  -OEChem-05042421072D

 43 44  0     0  0  0  0  0  0999 V2000
    7.2266    2.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    0.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -3.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -1.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -3.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    4.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    3.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33731271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBILABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-2-(2-furyl)-1-(isopropylcarbamoyl)vinyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(2-furanyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-2-(2-furyl)-1-(isopropylcarbamoyl)vinyl]-2-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O3/c1-12(2)19-18(22)16(11-14-8-6-10-23-14)20-17(21)15-9-5-4-7-13(15)3/h4-12H,1-3H3,(H,19,22)(H,20,21)/b16-11+

> <PUBCHEM_IUPAC_INCHIKEY>
DPYIPTKRLRJAGJ-LFIBNONCSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
312.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(=O)NC(=CC2=CC=CO2)C(=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(=O)N/C(=C/C2=CC=CO2)/C(=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
1  23  8
11  12  8
11  15  8
12  16  8
15  19  8
16  20  8
17  21  8
19  20  8
21  22  8
22  23  8

$$$$