1566799
  -OEChem-05211318222D

 60 61  0     0  0  0  0  0  0999 V2000
    4.6783    2.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.0490    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -0.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695   -0.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    0.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400    0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2385    1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400   -1.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2385   -0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   -0.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -1.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758   -0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958   -3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819   -1.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 18  2  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  2  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  CHG  2   2   1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1566799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgAAAAAADATBmAQyBsMABECIAqBSAACCCAAkIAAIiAGODMgOZjKEtTuXOSjkwBGYqYeY2aKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzofuran-2-ylmethyl-diethyl-[2-(triethylammonio)ethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-benzofuranylmethyl-diethyl-[2-(triethylammonio)ethyl]ammonium

> <PUBCHEM_IUPAC_NAME>
1-benzofuran-2-ylmethyl-diethyl-[2-(triethylazaniumyl)ethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-benzofuran-2-ylmethyl-diethyl-[2-(triethylazaniumyl)ethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzofuran-2-ylmethyl-diethyl-[2-(triethylammonio)ethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36N2O/c1-6-22(7-2,8-3)15-16-23(9-4,10-5)18-20-17-19-13-11-12-14-21(19)24-20/h11-14,17H,6-10,15-16,18H2,1-5H3/q+2

> <PUBCHEM_IUPAC_INCHIKEY>
LESUFLMAUSSDPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
332.282764

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36N2O+2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.52334

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](CC)(CC)CC[N+](CC)(CC)CC1=CC2=CC=CC=C2O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](CC)(CC)CC[N+](CC)(CC)CC1=CC2=CC=CC=C2O1

> <PUBCHEM_CACTVS_TPSA>
13.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.282764

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  12  8
1  20  8
12  18  8
18  19  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$