44786235
  -OEChem-05102422182D

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    3.8924    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    5.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704    6.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    6.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    7.4842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8919    5.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    4.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    7.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    4.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8679    6.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    6.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    7.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    4.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    5.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    5.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8924    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
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  4 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44786235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB9AAAHgAACAAADCzhmAYyDsMABkCIAqDSCACCCAAkIAAIiAEODMgMJzaOtRuGeWjn4BGIuYf//f7OgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[(2,6-dimethyl-1-piperidyl)methyl]-5-hydroxy-2-phenyl-benzofuran-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2,6-dimethyl-1-piperidinyl)methyl]-5-hydroxy-2-phenyl-3-benzofurancarboxylic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2,6-dimethylpiperidino)methyl]-5-hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29NO4.ClH/c1-4-29-25(28)23-22-19(15-26-16(2)9-8-10-17(26)3)20(27)13-14-21(22)30-24(23)18-11-6-5-7-12-18;/h5-7,11-14,16-17,27H,4,8-10,15H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
NCURIVXYBHYFGC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
443.1863361

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
444.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN3C(CCCC3C)C)C4=CC=CC=C4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN3C(CCCC3C)C)C4=CC=CC=C4.Cl

> <PUBCHEM_CACTVS_TPSA>
62.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.1863361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
15  16  8
15  17  8
16  18  8
16  19  8
17  20  8
18  22  8
19  21  8
2  18  8
2  21  8
20  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  30  8
28  30  8
7  13  3
8  14  3

$$$$