3955
  -OEChem-05112411022D

 67 70  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
    6.9397   -2.8241    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
    5.0000    1.5180    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
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    5.0000   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    3.7500    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
    3.5000   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5000   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0000   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    1.4103    0.0000 H   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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    7.3426    0.6256    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
    7.6760    2.3470    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
    3.5970   -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
    6.4030   -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
    8.4860    3.7500    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
    3.5970   -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
    6.4030   -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
    8.1043   -2.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -1.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -1.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -3.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -4.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -3.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3800   -2.4820    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 47  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 31  1  0  0  0  0
  5 32  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 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
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 11 43  1  0  0  0  0
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 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 19  1  0  0  0  0
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 15 22  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 19 25  2  0  0  0  0
 19 49  1  0  0  0  0
 20 27  1  0  0  0  0
 20 50  1  0  0  0  0
 21 28  1  0  0  0  0
 21 51  1  0  0  0  0
 22 29  2  0  0  0  0
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 23 30  2  0  0  0  0
 23 53  1  0  0  0  0
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 27 56  1  0  0  0  0
 28 34  2  0  0  0  0
 28 57  1  0  0  0  0
 29 33  1  0  0  0  0
 29 58  1  0  0  0  0
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 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
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 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgIACAAADkbBmCQyAIMAAgCIAiFSEAACAAAgBQAIiAEICogIJjKBlxGEcAAmwgGImAecyOCPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RDOIQAHITMMDAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
476.2230560

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
477.0

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

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

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.2230560

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  33  8
28  34  8
29  33  8
30  34  8

$$$$