67626631
  -OEChem-04262414322D

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    8.9282    2.5507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4642    2.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302   -0.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    2.7436    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67626631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABUAAAHgIAAAAADEbhmCYyCIMABACIAiHSGACCAAAkBQAIikEIDsgLJjKBtxmPMQhmxgGaqYe42OKOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-benzoyl-3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidyl)oxy]-4-phenyl-4-piperidyl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [1-benzoyl-3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidinyl)oxy]-4-phenyl-4-piperidinyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-benzoyl-3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl)oxy-4-phenylpiperidin-4-yl] propanoate

> <PUBCHEM_IUPAC_NAME>
[1-benzoyl-3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl)oxy-4-phenylpiperidin-4-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl)oxy-4-phenyl-1-(phenylcarbonyl)piperidin-4-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [1-benzoyl-3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidyl)oxy]-4-phenyl-4-piperidyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H38Cl2N2O4/c1-3-31(39)42-33(26-15-9-6-10-16-26)20-22-38(32(40)25-13-7-5-8-14-25)24-34(33,27-18-19-28(35)29(36)23-27)41-30-17-11-12-21-37(30)4-2/h5-10,13-16,18-19,23,30H,3-4,11-12,17,20-22,24H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHQBETPPQFHYLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
608.2208631

> <PUBCHEM_MOLECULAR_FORMULA>
C34H38Cl2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
609.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1(CCN(CC1(C2=CC(=C(C=C2)Cl)Cl)OC3CCCCN3CC)C(=O)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1(CCN(CC1(C2=CC(=C(C=C2)Cl)Cl)OC3CCCCN3CC)C(=O)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
608.2208631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
15  22  8
15  23  8
16  25  8
16  26  8
22  28  8
23  29  8
25  31  8
26  32  8
28  34  8
29  34  8
14  3  3
9  3  3
30  37  8
30  38  8
31  36  8
32  36  8
37  40  8
38  41  8
10  4  3
40  42  8
41  42  8

$$$$