ContaminantDB: Showing structure for CHEM059501: Methyl (4-phenyl-4-piperidyl) ketone

101521
  -OEChem-09182616073D

32 33  0     0  0  0  0  0  0999 V2000
    1.5144    2.1614   -0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -1.2856   -0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.0156    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.9696    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.2847   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -0.9589    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.3251   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -0.1451   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.4049    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    0.6707   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.0773    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    1.8448    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.5535   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.1945    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.3791   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -2.0041    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.7584    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.4664   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -1.2489   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    0.0104    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.7074    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.6307   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.6613   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -1.2798   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.4079   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.7288    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    1.5936    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    1.4126    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    2.9346    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    1.1895   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -1.9186    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -0.4696   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
11
14
5
9
13
7
10
6
8
3
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 -0.15
2 -0.9
24 0.36
25 0.15
26 0.15
3 0.2
30 0.15
31 0.15
32 0.15
6 0.27
7 0.27
8 -0.14
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 2 3 4 5 6 7 rings
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00018C9100000001

> <PUBCHEM_MMFF94_ENERGY>
37.2051

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343306946380795329
10219947 1 17561354080689988006
10465860 250 18335970979151880378
12326174 3 18129941290319487504
12491281 212 16443641090072296374
12932764 1 18261394494290486287
13134695 92 17988627597699796200
14115302 16 17968096382772404359
14181834 199 17916002720223517156
15219456 202 18335135457472726909
15375462 478 12535341260252600554
16945 1 18260827047057672899
1813 80 16772698554015486700
20233049 118 18041547032140941340
20339313 130 17703519860292909257
20361792 2 17775568619641131765
20671657 53 18336270054809494468
20711985 327 16988842774063845632
20711985 344 17841440228249185016
21501502 16 18197772417716540903
21524375 3 17335329919125820280
22802520 49 18041006175805154939
23419403 2 17769049576788682720
23559900 14 18261946333522306682
25 1 14057007079009798534
2748010 2 18115580595045930511
276578 36 11025799794927213780
31174 14 18127132102999162203
3286 77 18271800263882798543
528886 8 16587746429909656406
7364860 26 18261954166756554004
74978 22 18410293635909963187
77492 1 15430026678197347405
8030462 33 17676480679418139535
81228 2 17842287960262203464
9981440 41 15868608835760933820

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
5.28
1.68
1.44
2.36
0.78
-0.04
-1.9
0.89
-0.59
-0.54
-0.44
0.19
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.449

> <PUBCHEM_SHAPE_VOLUME>
166.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059501: Methyl (4-phenyl-4-piperidyl) ketone

Structure for CHEM059501: Methyl (4-phenyl-4-piperidyl) ketone