ContaminantDB: Showing structure for CHEM005257: 2-CYCLOPENTYLCYCLOPENTANONE

21003
  -OEChem-10091915233D

27 28  0     1  0  0  0  0  0999 V2000
   -1.1753    2.0259   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -0.1669    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.2956   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7619   -1.2858   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.0814   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -1.5001    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.7361    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    0.7877    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    0.8443   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -1.1093   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.3547    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.1419    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.3317   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.4832   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -2.2236    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.9955    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.2272   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -1.6684    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -2.4195   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -1.0868   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.0708    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.1896    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    1.2497   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.7328    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -1.2110   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    0.4562    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.9001   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
3 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000520B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7142

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412258424291707952
10857977 72 18339635758559744665
12032990 46 18336552710971179483
12696612 119 18335707156385306636
12897270 3 18410855498898964046
12932764 1 17676483913211807362
13024252 1 17530964679136902235
14144814 61 18410292497485153986
14325111 11 18411700988880719600
15775835 57 18343027708966040264
16945 1 18410013212772861710
17844478 74 18261684717825240401
19973954 147 18411420579282881612
20201158 50 18411417314891588714
20871998 184 18201442523142692079
21501502 16 18411983550631914170
23402539 116 18340753901602799927
23463225 33 18409449201999454550
23552423 10 18260550051684470142
2748010 2 17978230456764768845
3248919 1 18342450435254534134
369184 2 18410009935913300851
5084963 1 18272369741527100875

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.97
1.66
0.65
0.99
0.23
0
-0.41
0.36
-0.29
-0.03
0
-0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.408

> <PUBCHEM_SHAPE_VOLUME>
129.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005257: 2-CYCLOPENTYLCYCLOPENTANONE

Structure for CHEM005257: 2-CYCLOPENTYLCYCLOPENTANONE