ContaminantDB: Showing structure for CHEM009211: Aldol

7897
  -OEChem-10091909473D

14 13  0     1  0  0  0  0  0999 V2000
   -0.6446    1.3007    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    0.5096   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    0.0657   -0.3183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1474   -0.9607    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.3839   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -0.5315    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.2385   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.9230   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -1.1117    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.3661   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.3353   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.4959    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -1.2417    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.9464   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7897

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
13 0.06
14 0.4
2 -0.57
3 0.28
4 0.06
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001ED900000002

> <PUBCHEM_MMFF94_ENERGY>
3.4255

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8358261466431184079
16714656 1 18131351925083283495
20096714 4 18264491689374847208
21040471 1 18408318916978611850
24536 1 18196358230692959734
29004967 10 18412546543609004539
5460574 1 10159703499080454543

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.69
1.08
0.66
0.14
0.14
0
-0.1
0.25
0.01
-0.12
0.01
0.01
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
197.965

> <PUBCHEM_SHAPE_VOLUME>
72.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009211: Aldol

Structure for CHEM009211: Aldol