ContaminantDB: Showing structure for CHEM044037: N,N-dibutylformamide

12975
  -OEChem-10101915263D

30 29  0     0  0  0  0  0  0999 V2000
   -0.8676    2.8500    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.6996   -0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.0225    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.0635   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.4535   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.2289    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -1.1992    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.0042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.5631   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -1.1013    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    2.0867   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.8901    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    0.6253    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.0380   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.4689   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.0927   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.4309   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.7433    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.7614    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -0.5754    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -2.1118    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.5080   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -2.0128   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.2102   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -2.0968    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589   -0.6665   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -1.6176    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -1.6605    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -0.1070    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.4754   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12975

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
11 0.57
2 -0.66
3 0.3
30 0.06
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000032AF00000001

> <PUBCHEM_MMFF94_ENERGY>
1.1939

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 8286204958998889632
204376 136 9799695900340420799
20645477 70 18120086436926356623
20671657 53 18338239370482089711
20711985 327 18272658982084192399
20871998 184 18201438013231391294
20871998 22 18339074994570921969
21119208 17 15574711408674908935
21296965 67 18410572902920003797
23402539 116 18410569561340742455
3086196 2 18339077090873411616
58734987 33 18272090551694739329
81228 2 18193575392601635737

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
7.86
2.2
0.79
1.91
2.1
0
-7.09
0.32
-0.93
0.06
0.04
-0.09
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.255

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044037: N,N-dibutylformamide

Structure for CHEM044037: N,N-dibutylformamide