ContaminantDB: Showing structure for CHEM059842: N1-Methyl-2-cyano-3-(dimethylamino)acrylamide

2799778
  -OEChem-09182622443D

22 21  0     0  0  0  0  0  0999 V2000
   -1.6328   -1.8004   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.5113   -0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.3220    0.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    2.5806    0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -0.8007   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.7597   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.3353    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.0298   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -0.5871   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.0934    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    1.4362    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.8758   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.1288   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.6349   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.5119    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -1.3765    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -2.3661    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -0.9200    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.3170    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    0.7392    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.9564    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.3678   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  3  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2799778

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
8
6
2
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.3
11 0.49
12 0.15
19 0.37
2 -0.84
3 -0.73
4 -0.56
5 -0.05
6 0.37
7 0.37
8 0.08
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002AB8A200000001

> <PUBCHEM_MMFF94_ENERGY>
25.9105

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335699425159213826
10219947 1 18343586226618759031
11062470 55 17132112433577132235
12032990 46 18411144597543209095
14325111 11 18407761439066707263
14648413 74 18193275423727759721
14993402 34 18343868822613439735
18619055 16 18334856112746904798
193761 8 17835519697372821375
20711985 344 17912393968521390236
20711985 365 18265051332245746172
207724 885 18411141337815655193
21501502 16 18195809798151037623
22082395 3 18409449154707438971
23402539 116 18200861877834009103
23552423 10 18049441744851027317
2748010 2 17979635959269603117
53812654 25 18343576335119094358

> <PUBCHEM_SHAPE_MULTIPOLES>
205.56
5.31
1.89
0.67
1.72
0.94
0
-1.54
-0.14
-0.45
-0.18
-0.22
-0.01
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.437

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059842: N1-Methyl-2-cyano-3-(dimethylamino)acrylamide

Structure for CHEM059842: N1-Methyl-2-cyano-3-(dimethylamino)acrylamide