ContaminantDB: Showing structure for CHEM042817: 1-(4-nitrobenzoyl)-piperidine

225468
  -OEChem-10101914443D

31 32  0     0  0  0  0  0  0999 V2000
    1.4540   -2.4009   -0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.1578   -0.9410 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7694    0.2951    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -0.4181    0.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.5324    0.0373 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1790    1.7535    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    0.3712   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    2.0063    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -0.7189    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    0.8793    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.2723   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -0.8068   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -0.1125   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -1.0601    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    0.3312   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.6165    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    0.0792   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860    2.5259   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.8275    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804    0.1762   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.3533   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    2.0865   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.9620    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.7929    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.6910   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.1109    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    0.8487    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    0.0896   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.6007    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    0.8706   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -0.8304    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
225468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.3
11 0.54
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.13
2 -0.52
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 -0.66
5 0.91
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
6 12 13 14 15 16 17 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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_CONFORMER_ID>
000370BC00000001

> <PUBCHEM_MMFF94_ENERGY>
45.5215

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14836119987733405561
11031198 65 18343302556861038670
11132069 177 17676486176659520583
11471102 20 18341611499630047638
12119455 92 18410288107838855263
12236239 1 17132113524625432446
12251169 10 17313105288682083029
12596602 18 14562817672067174972
12633257 1 17895181217120234162
13214271 11 18260547857309713791
13581323 91 15863788391589186779
13675066 3 15936410013949682379
13760787 19 17561078099535806855
14115302 16 14045738261582856092
14993402 34 16630525133085165235
15219456 202 18333169479063502186
15342168 16 18265054811211843948
15775835 57 18060418057799031556
17834072 33 18272080622152214255
1813 80 17127909937233646774
18175812 5 18187085087247983686
18186145 218 18272366507981125428
19862831 5 16845573131936136998
20645476 183 17060333037598235095
21119208 17 16558751217300018160
22485316 2 8718827582950407393
22854114 59 18333449854417717781
231179 274 18408604768795957560
23402539 116 17821722845379633175
23402655 69 17989207083693843380
23403322 49 10807674284621315716
23532345 42 16950568791755048013
23557571 272 17895772788519808035
23559900 14 17458632142462104942
25 1 18413668024184293082
293599 30 18339928229296700884
3060560 45 18130788936955386734
449060 50 18410016524614763455
474 4 18342175587333207520
633830 44 18131071558403255868
8272917 22 18129952173671942959
83771 10 8358262535672409930
90316 7 15213293098040620631

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
8.93
1.73
1.09
2.61
0.11
-0.04
-4.15
0.43
-1.37
-0.1
0.68
0.03
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.293

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042817: 1-(4-nitrobenzoyl)-piperidine

Structure for CHEM042817: 1-(4-nitrobenzoyl)-piperidine