ContaminantDB: Showing structure for CHEM045451: (S)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde

90969
  -OEChem-10101916253D

27 27  0     1  0  0  0  0  0999 V2000
    3.8353    0.3637    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -0.6648    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -0.0526   -0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3931    1.4178    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    0.5716   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.6974   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -0.7603    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.7449   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.2524    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    0.5050    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.0805   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -0.0501   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.0592   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    1.5793    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    2.6960    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.7949    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -1.7916   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.5616   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -2.1789   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.3399   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -1.5716    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -2.1334    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -0.5238    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    1.5045    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.0510    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.0122   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.0138   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  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
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90969

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.45
15 0.15
2 0.14
27 0.06
4 0.14
5 -0.28
6 -0.29
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001635900000005

> <PUBCHEM_MMFF94_ENERGY>
24.2754

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9405734634809817875
12524768 44 18340495452156766094
13024252 1 17603587430361627007
14325111 11 18267022764947055669
14993402 34 18343576331193340445
15310529 11 14346065425997935480
16945 1 18341883074422427869
17846911 113 18412257307642220760
193761 8 17907858753650205741
20653085 51 17771921432102690296
20871998 184 18272939353106959591
21501502 16 18195809797729200365
23235685 24 18260827077080323817
23402539 116 18201425948594611669
23402655 69 18122608472151544269
23552423 10 18118683455171536740
2748010 2 18194964281893082541
369184 2 15430039868010258420
5084963 1 17898581877472207813
528862 383 17096076961952170043
528886 8 18272926099064431855
6333449 129 18272364286997704214
68250623 7 18125159591833903775

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.45
1.65
0.93
3.37
0
0.17
0.61
0
-0.69
-0.06
-0.21
-0.4
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.453

> <PUBCHEM_SHAPE_VOLUME>
133.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045451: (S)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde

Structure for CHEM045451: (S)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde