53457221
  -OEChem-05062414372D

 49 50  0     0  0  0  0  0  0999 V2000
    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
    7.1962    1.2306    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
    8.9282    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.8646    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   -1.2694    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   -3.2694    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
    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
    2.0570    3.3184    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
    2.3660    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
    7.7522    2.2675    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
    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
    9.2382    1.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    0.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    0.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    1.1746    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
    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
    1.4674    3.1268    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
    2.0016    4.7710    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  2  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  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
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
53457221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[3-(2-furyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]ethyl-dimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(2-furanyl)-2-[[(4-methylphenyl)-oxomethyl]amino]-1-oxoprop-2-enyl]amino]ethyl-dimethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[3-(furan-2-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]ethyl-dimethylazanium

> <PUBCHEM_IUPAC_NAME>
2-[[3-(furan-2-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]ethyl-dimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[3-(furan-2-yl)-2-[(4-methylphenyl)carbonylamino]prop-2-enoyl]amino]ethyl-dimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[3-(2-furyl)-2-(p-toluoylamino)acryloyl]amino]ethyl-dimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O3/c1-14-6-8-15(9-7-14)18(23)21-17(13-16-5-4-12-25-16)19(24)20-10-11-22(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,20,24)(H,21,23)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWRSERZCZBTUSP-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
342.18176664

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N3O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

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

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

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.18176664

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  13  1
14  18  8
14  19  8
16  22  8
17  20  8
17  21  8
18  20  8
19  21  8
2  16  8
2  25  8
22  24  8
24  25  8

$$$$