ContaminantDB: Showing structure for CHEM045328: N,N-diethyl-3-oxobutyramide

16699
  -OEChem-10101916183D

26 25  0     0  0  0  0  0  0999 V2000
    0.1964    1.5511    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    1.1242    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -0.1000   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -1.4419   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    0.7224    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    0.4111    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -0.5235   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -2.4084    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    1.5371   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.0219   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -0.8940   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.4154   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -1.7867   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    0.0882    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    1.4022    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -1.4284    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -0.7793   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -2.4470    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -2.1234    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -3.4182    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    2.1912   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.8913   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    2.1644   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.3805   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -1.1703   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -1.7878    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16699

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
71
4
18
75
12
42
38
56
39
64
44
27
3
70
8
19
33
74
68
41
13
30
32
31
29
25
76
17
62
28
40
51
21
67
7
16
54
26
36
72
10
2
34
5
65
73
22
24
37
52
49
53
47
60
15
6
50
55
45
9
23
61
48
46
20
11
58
57
43
14
69
59
35
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.45
11 0.06
2 -0.57
3 -0.66
4 0.3
5 0.3
6 0.57
7 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000413B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.3462

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.235

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18409729538941889231
12500047 106 18334572413177640390
12716758 59 18409727352639849163
12932764 1 17530958086246019380
13380535 76 18269553853588749942
14325111 11 18413108385629499484
18186145 218 18268987596732024229
20201158 50 18059295353453358918
20645476 183 17968106278271695719
20645477 56 18334855026057317060
20711985 344 18189598614132245507
20715346 28 18131068294259674578
20871998 184 18271533112316441863
23402539 116 18200583697202956405
23552423 10 18334860566875923446
23559900 14 18342177727324277190
2748010 2 18272369827748154596
3248919 1 18263072366045263878
6333449 129 18412825789444759039
81228 2 18190737738248492003
8809292 202 18411426098395140658

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.29
2.02
0.81
3.33
0.91
0.04
-0.55
0.83
-1.5
-0.23
-0.18
0
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.45

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045328: N,N-diethyl-3-oxobutyramide

Structure for CHEM045328: N,N-diethyl-3-oxobutyramide