ContaminantDB: Showing structure for CHEM044546: 2,3-Dihydro-2,6-dimethyl-1H-inden-1-one

11593477
  -OEChem-10101915503D

24 25  0     1  0  0  0  0  0999 V2000
    1.6439   -2.0997    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2338    0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5108    1.5149    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    1.0089    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.3780    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -0.9112    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    0.1481   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    1.7615    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.0661   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -0.3100   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    1.0940   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.9962   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.1861    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    2.0869   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    2.1563    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    1.0002   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -0.7693   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    0.1343   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.8459    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -2.1504   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.6783   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.9943    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.4328    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.0967   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11593477

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.14
11 -0.15
12 0.14
19 0.15
2 0.06
20 0.15
21 0.15
3 0.14
4 -0.14
5 0.09
6 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00B0E70500000002

> <PUBCHEM_MMFF94_ENERGY>
29.8914

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408885126764829389
11471102 20 18338510949848966685
12032990 46 18339367473528014955
12897270 3 18409728482200443132
12932764 1 17703779323651944163
13380535 21 18267314135607466097
14325111 11 18410855451607084824
15775835 57 18337399231560365801
161256 15 18341326781510228696
16945 1 18410569608611509585
17844478 74 18114189648454541017
193761 8 18050566244482428337
19973954 147 18339077077756459537
20201158 50 18335417997680500331
21501502 16 18265615390058000243
2334 1 17689714581283755339
23402655 69 18267569248898081133
23463225 33 18262513694074591154
23552423 10 18189053088301955346
23559900 14 17983856684621085966
2748010 2 18267298729512146765
3312278 4 18411139121491295473
5084963 1 18202286939202983136
528886 8 18338512057575995738
57177213 63 18187090524792449630
63268167 104 18337955571532647657
8030462 33 18410288095038063639
8809292 202 18115591585588127747

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.9
1.8
0.67
0.65
0.01
0.03
-0.87
0.75
0.02
-0.09
-0.17
0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.511

> <PUBCHEM_SHAPE_VOLUME>
136.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044546: 2,3-Dihydro-2,6-dimethyl-1H-inden-1-one

Structure for CHEM044546: 2,3-Dihydro-2,6-dimethyl-1H-inden-1-one