53454782
  -OEChem-05032416392D

 51 53  0     0  0  0  0  0  0999 V2000
   10.0000    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -3.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    1.9564    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0000    0.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340    2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055   -2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100    1.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    1.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4766    2.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    1.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923    0.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826    0.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4766    3.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    4.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    4.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    1.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -0.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -2.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -3.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -4.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53454782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmAYwBIPABECIAq1S0ACCCAAkIgAIiIGODMgOZjKEtTuXOSjk1hGYqceYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-furyl)-1-(2-morpholin-4-ium-4-ylethylcarbamoyl)vinyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2-furanyl)-3-[2-(4-morpholin-4-iumyl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxidanylidene-prop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-furyl)-1-(2-morpholin-4-ium-4-ylethylcarbamoyl)vinyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O4/c24-19(16-5-2-1-3-6-16)22-18(15-17-7-4-12-27-17)20(25)21-8-9-23-10-13-26-14-11-23/h1-7,12,15H,8-11,13-14H2,(H,21,25)(H,22,24)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FDFYRGMLZUTYCS-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
370.17668126

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N3O4+

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC[NH+]1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC[NH+]1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.17668126

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  16  1
17  20  8
19  21  8
19  22  8
20  23  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
3  17  8
3  24  8

$$$$