53456120
  -OEChem-05092413572D

 49 50  0     0  0  0  0  0  0999 V2000
    4.5981    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7306    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651    1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    2.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    1.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 39  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  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  9  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
 10 33  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
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  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
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
53456120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKE9TuWOSjk1hGIqceYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-benzamido-3-(2-furyl)prop-2-enoyl]amino]propyl-dimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-benzamido-3-(2-furanyl)-1-oxoprop-2-enyl]amino]propyl-dimethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]propyl-dimethylazanium

> <PUBCHEM_IUPAC_NAME>
3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]propyl-dimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]propyl-dimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-benzamido-3-(2-furyl)acryloyl]amino]propyl-dimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O3/c1-22(2)12-7-11-20-19(24)17(14-16-10-6-13-25-16)21-18(23)15-8-4-3-5-9-15/h3-6,8-10,13-14H,7,11-12H2,1-2H3,(H,20,24)(H,21,23)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FYDDWZTVFJOTCN-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>
C[NH+](C)CCCNC(=O)C(=CC1=CC=CO1)NC(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+](C)CCCNC(=O)C(=CC1=CC=CO1)NC(=O)C2=CC=CC=C2

> <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>
13  14  1
15  18  8
17  19  8
17  20  8
18  21  8
19  22  8
2  15  8
2  24  8
20  23  8
21  24  8
22  25  8
23  25  8

$$$$