53454783
  -OEChem-04242410362D

 54 56  0     0  0  0  0  0  0999 V2000
    9.0622    3.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7306    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    2.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9545    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    4.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796    3.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0371    2.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    4.7710    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 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  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 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 43  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53454783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgOZjKEtTuXOSjk1hGYqceYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O4/c1-16-4-6-17(7-5-16)20(25)23-19(15-18-3-2-12-28-18)21(26)22-8-9-24-10-13-27-14-11-24/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,26)(H,23,25)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
USBSUIGFIXPBPL-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
384.19233132

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N3O4+

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC[NH+]3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC[NH+]3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.19233132

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
15  16  1
18  23  8
19  20  8
19  21  8
20  24  8
21  25  8
22  24  8
22  25  8
23  26  8
26  28  8
3  18  8
3  28  8

$$$$