9805944
  -OEChem-04242420432D

 64 67  0     0  0  0  0  0  0999 V2000
    7.8660    5.4820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.0179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -2.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0000    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3660    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5000   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7320   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426    1.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7880   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -1.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    2.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    2.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    5.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -5.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -5.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -6.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -1.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2 46  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
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  7 35  1  0  0  0  0
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  8 37  1  0  0  0  0
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  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
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 14 19  1  0  0  0  0
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 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
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 29 58  1  0  0  0  0
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 31 60  1  0  0  0  0
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 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9805944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgIQCAAADkbBmCQyAIPAAgCIAiFSEAACAAAgBQAIiIEICogIJjKBlxGEcAAmwgGImAecyOCPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N-methyl-2,2-diphenyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-N-methyl-2,2-diphenylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-<I>N</I>-methyl-2,2-diphenylbutanamide

> <PUBCHEM_IUPAC_NAME>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-N-methyl-2,2-diphenyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-N-methyl-2,2-diphenyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMOPTLXEYOVARP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
462.2074059

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.2074059

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  18  8
14  19  8
15  20  8
15  22  8
16  21  8
16  23  8
18  24  8
19  25  8
20  27  8
21  28  8
22  29  8
23  30  8
24  26  8
25  26  8
27  31  8
28  32  8
29  31  8
30  32  8

$$$$