ContaminantDB: Showing structure for CHEM035655: N4-Acetylaminobutanal

440850
  -OEChem-09032120483D

20 19  0     0  0  0  0  0  0999 V2000
    2.3650    0.5358    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1514    0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.1264   -0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.7887    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    1.1994   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -0.3508   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -0.1167    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -0.7151   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -1.3164   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.4874    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    1.6614    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    2.0429   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.5226   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -0.0726   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.2556   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.4878   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -1.5508   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -1.3302    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -2.2279    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -1.2764   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440850

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
41
29
19
42
24
17
35
34
9
22
12
7
13
33
14
32
27
8
5
15
20
23
16
39
25
38
18
4
30
40
10
6
26
3
37
21
31
28
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.37
17 0.06
2 -0.57
3 -0.73
5 0.3
6 0.06
7 0.57
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006BA1200000001

> <PUBCHEM_MMFF94_ENERGY>
3.4532

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 13840273588757136534
12932764 1 17988918981171112636
14390081 3 10879996860866293295
15310529 11 14995996649023335135
177051 138 18410576210308786703
20281407 28 18334011696506901663
20653085 51 10809613762860401599
20711985 344 17606105200220176309
21028194 46 12031790283459186853
21293036 1 16226057686396272326

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
5.62
1.16
0.97
1.49
0.02
-0.14
-2.34
-1.2
-0.37
0.13
-0.06
0.08
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.913

> <PUBCHEM_SHAPE_VOLUME>
106.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035655: N4-Acetylaminobutanal

Structure for CHEM035655: N4-Acetylaminobutanal