67740698
  -OEChem-04252409552D

 80 84  0     1  0  0  0  0  0999 V2000
    2.0000   -7.0490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.0490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    6.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    6.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    6.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    6.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    7.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    7.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5490    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
    3.7320   -4.0490    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
    2.8660   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    5.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5422   -1.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8722    5.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    8.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6822    7.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    7.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    7.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4422    7.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -3.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -6.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 42  1  0  0  0  0
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  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  1  0  0  0  0
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 22 26  1  0  0  0  0
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 23 65  1  0  0  0  0
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 26 29  2  0  0  0  0
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 39 41  2  0  0  0  0
 39 79  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67740698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
876

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAGAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAAABUAAAHgIAAAAADFbhmCYyCIMABACIAiHSGACCAAAkBQAIikEIDsgKJjKBtxmHMQhmxgGYqYe4yOCOhAACIAAAAAQIAARAAAAACAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[2-[1-[3-(3,4-dichlorophenyl)phenyl]carbonylpiperidin-3-yl]oxyethyl]-4-phenyl-piperidin-4-yl] propanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H38Cl2N2O4/c1-2-32(39)42-34(28-10-4-3-5-11-28)15-18-37(19-16-34)20-21-41-29-12-7-17-38(24-29)33(40)27-9-6-8-25(22-27)26-13-14-30(35)31(36)23-26/h3-6,8-11,13-14,22-23,29H,2,7,12,15-21,24H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BUGYHRHIWFBNRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
608.2208631

> <PUBCHEM_MOLECULAR_FORMULA>
C34H38Cl2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
609.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1(CCN(CC1)CCOC2CCCN(C2)C(=O)C3=CC=CC(=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1(CCN(CC1)CCOC2CCCN(C2)C(=O)C3=CC=CC(=C3)C4=CC(=C(C=C4)Cl)Cl)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>
1

> <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
22  26  8
23  27  8
26  29  8
27  29  8
30  32  8
30  33  8
32  34  8
33  35  8
34  36  8
35  36  8
37  38  8
37  39  8
38  40  8
39  41  8
16  4  3
40  42  8
41  42  8

$$$$