ContaminantDB: Showing structure for CHEM057004: (1-Bromocyclopentyl)(2-chlorophenyl)methanone

81224
  -OEChem-09172602553D

27 28  0     0  0  0  0  0  0999 V2000
    2.2914    1.9761    0.4079 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    2.3441    1.0224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    1.2903   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.2620   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -0.5922    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.5666   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -1.2764    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.3175    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.5990   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    0.0787   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.7957    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.1671   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.2617    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.7011   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -0.9867    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -1.4048    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.0312    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.0241   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.2964   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -2.2786    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -0.6991    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.8361    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -2.3470   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -1.7329   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.8054    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -2.6731   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -1.4027    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81224

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
6
3
2
9
7
8
4
11
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.09
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.18
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.29
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00013D4800000001

> <PUBCHEM_MMFF94_ENERGY>
49.4676

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18188751925317122717
11769659 78 18335416880888795971
12202030 40 15575011562548370721
12251169 10 18272087184366363506
12326174 3 16516526762579788316
12932764 1 18333733515638296749
13296908 3 17749097907309523631
13299463 15 13984666914583171330
13538477 17 18412549803483796873
13571099 22 18187077378061145495
13581323 91 18272938206355790615
14787075 74 17331113313465469820
14817 1 12008720918985647405
15076042 46 18271810090319533369
15375462 189 18260547775842530914
15653759 3 17489870401657157058
16945 1 18271526381812129263
17804303 29 18200887170664469038
19049666 15 16914547532182311334
19422 9 18189629258555038838
20361792 2 17821442452296798814
20559304 39 18343871021552299032
20711985 344 15430862199454586012
21524375 3 10519990382701416710
21731516 1 17896027767990923730
22112679 90 18263945279166754101
22445834 79 18335985285376823923
232386 152 18342181076333099343
23402539 116 17845643739060508949
23419403 2 17259840586267856325
23559900 14 17917437484223949342
23598294 1 18201175294466760289
34934 24 18128816537438204497
7364860 26 18271809085487246008
74978 22 18339354180329907821
77492 1 18334024890604191455

> <PUBCHEM_SHAPE_MULTIPOLES>
310.64
5.24
2.13
1.37
0.53
0.95
0.18
-1.92
-1.18
-0.05
-0.3
-0.42
0.04
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.43

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM057004: (1-Bromocyclopentyl)(2-chlorophenyl)methanone

Structure for CHEM057004: (1-Bromocyclopentyl)(2-chlorophenyl)methanone