ContaminantDB: Showing structure for CHEM010067: Cyclopentanone, 2-heptyl-

8710
  -OEChem-10091913043D

35 35  0     1  0  0  0  0  0999 V2000
    3.5289   -1.9590    0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.0290    0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787    1.4055   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.5883   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    1.5459   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    0.1746   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.7398    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    0.1918    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.4146   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.3455    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -0.2627   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    0.4526    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6825   -0.1805   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    0.0865    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    2.2079    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.4534   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.6384   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -1.6255    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    1.7793    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.3394   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -0.0490    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.0787   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.1942    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    1.2369    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -0.3953   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -1.4658    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    1.3888   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.3638    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -1.3187    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -0.2411   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778    1.5093   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    0.4161    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211   -0.1309   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -1.2311    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    0.3450    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8710

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
74
9
70
14
59
7
65
8
77
71
40
17
19
10
62
13
53
25
75
3
68
18
38
21
57
2
33
51
39
45
16
26
23
11
43
20
29
27
64
69
31
5
76
58
34
37
60
73
6
35
67
24
61
49
12
52
41
28
30
4
56
66
22
36
44
63
48
50
15
47
55
72
32
42
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.06
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
3 10 11 12 hydrophobe
3 4 8 9 hydrophobe
5 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000220600000001

> <PUBCHEM_MMFF94_ENERGY>
4.2555

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410294726462462652
10912923 1 18060140934035512251
11287383 113 18260832626747730683
11471102 20 18409450297785859640
13081056 2 18259982665378128237
13167372 99 18270404884938316513
13167823 11 18413666916172791359
13533116 47 18409166571808852075
14123238 8 18412263939477706165
1420 363 17822016415427075323
15242433 33 18342457062589590463
17834072 33 18342736338843615487
17834076 25 16008748013633359225
20281389 69 18335985273462918033
20645477 70 18410575037666923742
212847 35 18131349708843235633
220451 1 17988927786555728295
23402539 116 17775562031815602821
23402655 69 18341613754392919662
23532345 1 18335424612130537816
23557571 272 16732981964842591655
29717793 49 17632584833499480068
300161 21 18201712981337929367
3545911 37 18335703861881529412
4047638 21 18259985994030270216
42788 4 18410856560288662017
522135 26 18410855451896981826
5374978 207 18334851719069415536
542803 24 18411138030980980961
57483677 66 18413668028753839871
77779 3 18410293614350594219
8272917 22 18342179934093656654

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
14.04
1.29
0.68
20.56
0.08
0
-0.75
-0.99
-1.9
0
0.03
-0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.6

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010067: Cyclopentanone, 2-heptyl-

Structure for CHEM010067: Cyclopentanone, 2-heptyl-