ContaminantDB: Showing structure for CHEM006692: 1-(4-METHOXYPHENYL)-4-METHYL-1-PENTEN-3-ONE

5373780
  -OEChem-09042103153D

31 31  0     0  0  0  0  0  0999 V2000
   -3.3551    1.5044    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.7327   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -0.6006   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    0.3852    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -1.4561    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910    0.1337   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -0.0960   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.3247    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.7023    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -1.0161    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    1.3186    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -0.3842   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3731   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.9616    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    0.3286   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -1.2487   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -2.1835    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -2.0086    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.8389    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672    0.7762   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.7704   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411   -0.5769   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.0983   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    1.7098    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.8193    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.3712    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -2.4232   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    1.7799   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871   -0.1298   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    0.9117    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.9570   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  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
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  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 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5373780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
17
16
3
5
9
12
4
18
14
6
2
10
7
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.28
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.06
4 0.49
7 -0.14
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051FF5400000001

> <PUBCHEM_MMFF94_ENERGY>
45.175

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18040437732572802604
11471102 20 18409728469732292132
11806522 49 18411420600921144456
12236239 1 17847061073229072212
12500047 106 8502367811254098353
13862211 1 18412822465615169838
14123238 8 18060137643642105356
1420 363 18411705399801823490
14251718 22 17894351107031366370
14252887 29 17489314062001074918
14576447 43 18342450452392341878
15196674 1 18340488868040479378
15242439 84 18259980479434686933
17834072 33 18271805748197391436
17834076 25 14056716842494846541
18186145 218 17894907430256477449
200 152 18201997729443690457
20279233 1 17168147823407650163
20645477 70 18339357466059419999
21267235 1 18341902899854374639
221490 88 18191874628491439347
22485316 2 17895189987470040107
22646028 1 17989203759378392445
23402539 116 16298103194027022727
23402655 69 18410007711173008725
23557571 272 18187643562077760677
23559900 14 18337383941756510089
26918003 58 18409728474111590587
2871803 45 18334572417161397143
29717793 49 17917711283973075205
3545911 37 18334293163368483317
4214541 1 18411419484345964857
42788 4 18412262831128243444
474229 33 18411138047902750998
4990 188 18059583468686639244
5104073 3 18342175518782413266
542803 24 14418130708338514151
77779 3 18411420600857899393

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
12.32
1.37
0.74
1.68
0.07
-0.02
1.38
-1.5
0.16
0.17
0.6
0.03
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.289

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006692: 1-(4-METHOXYPHENYL)-4-METHYL-1-PENTEN-3-ONE

Structure for CHEM006692: 1-(4-METHOXYPHENYL)-4-METHYL-1-PENTEN-3-ONE