90472067
  -OEChem-04292400292D

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    3.8317    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    6.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    4.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3426    6.6177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6106    6.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    7.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    7.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    6.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    6.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026    5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    5.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    6.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    7.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    5.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    5.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    4.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    7.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    4.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    3.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    5.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    6.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90472067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgBQAAAHgAQAAAADQThmAcwDoLABACAAiBCAAACCAAgIAAIiIAOiIgdJyKEsRqmOCKn0BWOqAfQ8O4OgQAACAAAQAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-phenyl-piperidine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-phenylpiperidine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>R</I>)-3-(1,3-benzodioxol-5-yloxymethyl)-4-phenylpiperidine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-phenylpiperidine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-phenyl-piperidine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-phenyl-piperidine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO3.ClH/c1-2-4-14(5-3-1)17-8-9-20-11-15(17)12-21-16-6-7-18-19(10-16)23-13-22-18;/h1-7,10,15,17,20H,8-9,11-13H2;1H/t15-,17-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLYKTAGGMBYJOB-NBLXOJGSSA-N

> <PUBCHEM_EXACT_MASS>
347.1288213

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC(C1C2=CC=CC=C2)COC3=CC4=C(C=C3)OCO4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC[C@H]([C@@H]1C2=CC=CC=C2)COC3=CC4=C(C=C3)OCO4.Cl

> <PUBCHEM_CACTVS_TPSA>
39.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.1288213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  18  8
16  18  8
17  19  8
17  20  8
19  21  8
20  23  8
21  22  8
22  23  8
6  12  6
7  11  5

$$$$
