ContaminantDB: Showing structure for CHEM044556: 4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine

53256681
  -OEChem-10101915523D

24 25  0     0  0  0  0  0  0999 V2000
   -4.8022    0.0001    0.7086 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.0007   -0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.0007    0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.0003   -1.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.0006    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.2589   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -1.2592   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    1.2096    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -1.2091    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.0010    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.0001    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    0.0009   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -0.0011    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.1525    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    1.3583   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -1.3578   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.1536    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.0867   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.2608    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -1.2612    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.0854   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.0012   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -0.0018    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.0018   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53256681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.03
10 -0.3
11 0.03
12 0.14
2 -0.9
22 0.36
23 0.15
24 0.15
3 0.31
4 -0.71
5 0.26
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 cation
1 2 donor
1 4 acceptor
5 3 4 10 11 12 rings
6 2 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
032CA1E900000001

> <PUBCHEM_MMFF94_ENERGY>
5.773

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18335706069705748772
11062470 55 10952050048267639139
11471102 20 18409728460825859400
12032990 46 16950288403621328059
12932764 1 18410844469322675759
13581323 91 15357692002707470865
14252887 29 17603875498366267025
14943859 89 16415764137065967919
15219456 202 18040427776643386317
15342168 16 18119251911284113756
15775835 57 17775004621620933032
17834072 33 18271523187079264431
17844478 74 17894911810811954557
18175812 5 17895199938787939131
18186145 218 18343297085077835396
19026448 4 18187081741890251821
19026448 5 18201999945720687663
19422 9 17846213392840454127
20201158 50 18113617867747756842
20279233 1 17603304855767819819
20645476 183 17418092169672224285
20645477 70 18337381644001897135
20871998 22 18056201263614535142
22485316 2 17821729429648848611
23048698 100 18130793360381064425
23402539 116 15791726434312989579
23557571 272 16950282875481525239
449060 50 18260834842782206105
474 4 17914322730965551880
522135 26 18342178851481874738
69090 78 18187645838542328515
77492 1 17703785929179692206
8272917 22 18129672885350531023

> <PUBCHEM_SHAPE_MULTIPOLES>
243.95
7.96
1.14
1.01
4.6
0
0.19
0
-1.51
-1.14
-0.08
0.72
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.62

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044556: 4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine

Structure for CHEM044556: 4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine