SynCED: Showing structure for CHEM004044: Isobutyraldehyde

6561
  -OEChem-10042217443D

13 12  0     0  0  0  0  0  0999 V2000
   -1.8077   -0.0099    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -0.0067   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    0.8778    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -1.4431    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.5819   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.0031   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    1.9047   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    0.5036    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.9185    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.8636   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -2.0773   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -1.5031    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    1.6104   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6561

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
2 0.06
5 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000019A100000001

> <PUBCHEM_MMFF94_ENERGY>
2.3755

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9653559800949512614
16714656 1 18189907589573465044
20096714 4 18130786793260186360
21015797 1 9006473018831739740
21040471 1 18338519767110915660
24536 1 17458636566346478573
5943 1 9503810449199931382

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.88
1.27
0.68
0.47
0.45
-0.02
-0.42
0.25
-0.42
0.06
-0.03
-0.02
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
168.106

> <PUBCHEM_SHAPE_VOLUME>
65.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM004044: Isobutyraldehyde

Structure for CHEM004044: Isobutyraldehyde