ContaminantDB: Showing structure for CHEM040726: Glutarate semialdehyde

439963
  -OEChem-09042100263D

16 15  0     0  0  0  0  0  0999 V2000
    3.2405   -0.4901   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    1.3764    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    0.9806   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.0241    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.7898   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.9705   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    0.1569   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -0.2393   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.5893    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.6747   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -1.3980   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4429    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.5901   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -1.6347    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.8905   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.1351   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  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
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439963

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
13
4
9
6
11
16
2
3
12
8
5
7
14
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
15 0.06
16 0.5
2 -0.57
3 -0.57
5 0.06
6 0.06
7 0.66
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B69B00000001

> <PUBCHEM_MMFF94_ENERGY>
3.22

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13758354466418989283
12932764 1 17774162443011385799
14325111 11 18410575123344249283
14390081 3 18411697712142510625
19973954 147 18264211477092394657
29004967 10 9367353634473760750
3248919 1 17749947889784937602
5460574 1 9223235143610258635

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
5.27
1.11
0.58
0.59
0.19
0
0.63
0.03
0
0
0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
270.632

> <PUBCHEM_SHAPE_VOLUME>
92.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM040726: Glutarate semialdehyde

Structure for CHEM040726: Glutarate semialdehyde