46863690
  -OEChem-05032419472D

 47 48  0     0  0  0  0  0  0999 V2000
    3.8926    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.0812    3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    6.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    6.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    4.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    4.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    5.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    4.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    4.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    4.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    8.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    6.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    6.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    7.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    7.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.6547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    2.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    5.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    2.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    5.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    4.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    7.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    8.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    8.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    8.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    7.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
46863690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB9AAAHgAACAAADAThmAYyDsMABkCIAqDSCACCCAAkIAAIiAEODMgMJzaOtRuGeWjn4BEIuYf//f7OgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-benzofuran-3-carboxylate;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-3-benzofurancarboxylic acid ethyl ester;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;chloride

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(dimethylamino)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO4.ClH/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13;/h5-11,22H,4,12H2,1-3H3;1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
OBTUDMCEULZBKV-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
374.1159108

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClNO4-

> <PUBCHEM_MOLECULAR_WEIGHT>
374.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)C3=CC=CC=C3.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)C3=CC=CC=C3.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
62.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.1159108

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  15  8
14  15  8
16  20  8
16  21  8
2  10  8
2  12  8
20  22  8
21  23  8
22  24  8
23  24  8
7  10  8
7  8  8
7  9  8
8  13  8
9  12  8

$$$$