ContaminantDB: Showing structure for CHEM006724: 3-METHYL-5-PROPYL-2-CYCLOHEXEN-1-ONE

3782139
  -OEChem-09042104063D

27 27  0     1  0  0  0  0  0999 V2000
   -2.6868    1.9689    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.4004    0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1655   -1.0087   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987    0.7219   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    1.4406   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.2979   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -0.2882    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.0977    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -0.3327    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -2.7492   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    0.0472   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    0.4292    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.7501    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -1.1573   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.7289    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.7315   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    1.5091   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    2.4248    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -1.2986   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -0.3101    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -0.5559    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -3.2624    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -3.2328   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -2.8899    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.0397   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.0362    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.6874    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 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>
3782139

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
21 0.15
3 0.14
5 0.06
6 -0.28
8 0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
6 2 3 5 6 8 9 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>
8

> <PUBCHEM_CONFORMER_ID>
0039B5FB00000001

> <PUBCHEM_MMFF94_ENERGY>
8.9306

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18340480085016949488
12716758 59 18341607122715494928
12932764 1 17603575319070998852
13024252 1 14851603271778934149
13380535 76 18341891836097767567
14325111 11 18411136896888198576
15669948 3 18409162229860399746
15775835 57 18261957340969429440
16945 1 18411707616184101463
20510252 161 18272654515118082777
20524608 308 18342738515822465246
20645464 45 18131356284448676116
20711985 365 18337953514222109783
20871998 184 18200878486193195278
20871998 22 17762337311593092243
21040471 1 18339083692159082701
21501502 16 18265900335764334212
23235685 24 18268985401792713265
23402539 116 18342728637914422135
23552423 10 17971472046731044996
23559900 14 18272087159614476434
241688 4 15745005573845147219
257057 1 17837482325702462599
2748010 2 18194135018582516975
3071541 12 17331683444789001725
366044 4 18337952286309972873
6333449 129 18412260623151160372
75552 356 18410574002605626948

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.35
2.2
0.65
6.81
0.76
0.01
-0.04
-0.31
-2.39
0.04
0.05
0
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.658

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006724: 3-METHYL-5-PROPYL-2-CYCLOHEXEN-1-ONE

Structure for CHEM006724: 3-METHYL-5-PROPYL-2-CYCLOHEXEN-1-ONE