ContaminantDB: Showing structure for CHEM059822: Diethyl 2-{[(2-{[3-(trifluoromethyl)-2-pyridyl]amino}ethyl)amino]methylidene}malonate

2795612
  -OEChem-09182622243D

46 46  0     0  0  0  0  0  0999 V2000
    3.7231    2.2565    2.0970 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.6071    0.9903 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.2896    2.4685 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -0.0820    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    0.9937   -1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -2.3310    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    1.1246   -0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.1066   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.5873   -0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -1.0937   -1.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -2.2593   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -2.6644   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.5424   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    0.5765    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -1.6625    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    1.1395    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    1.1716    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923   -0.7638   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    0.5872   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.5192   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -1.1785    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.5557   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582   -0.3294    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    2.2458   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475    0.9830    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544    2.5890   -2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -2.0306   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -3.1028   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -2.9272    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.5526   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -0.5440    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.7344   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -2.6245    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    2.0073    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    1.0092   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -0.9874   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -1.0132    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6155   -0.7821    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    2.1678   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    3.0266   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5334    0.8309    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923    1.4565    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    1.6841    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000    3.5436   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    1.8084   -3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398    2.6509   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2795612

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
51
54
49
61
35
20
78
28
56
66
37
7
67
45
62
60
43
26
22
46
24
34
58
63
68
73
55
53
8
70
52
59
4
71
74
40
21
15
19
39
17
32
57
11
38
9
31
75
48
64
10
72
30
41
36
42
18
27
29
25
23
6
33
69
13
77
44
76
47
2
65
16
14
5
12
79
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 -0.62
11 0.37
12 0.37
13 0.41
14 -0.14
15 -0.05
16 -0.15
17 1.16
18 0.03
19 -0.15
2 -0.34
20 0.16
21 0.71
22 0.71
23 0.28
24 0.28
3 -0.34
31 0.4
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.43
5 -0.43
6 -0.57
7 -0.57
8 -0.87
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
6 10 13 14 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002AA85C00000001

> <PUBCHEM_MMFF94_ENERGY>
53.3058

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335414643522032484
11578080 2 18191024500752164537
11595378 159 17240194417860454487
12403259 415 18411134740587665468
13402501 40 18341901813565343318
13540713 4 17825393981977737103
13726171 33 18186807963327105300
14341114 328 16153426134598779756
19377110 9 15791739576912863285
21033648 29 18339067259614364228
22122407 14 17274280386987673739
221357 26 17846788386293460986
341906 21 17821998796680027374
4371632 12 17414397836584158489
46194498 28 18266462186496368996
497634 4 17632290216519066431
508706 21 18335972160025319943
5104073 3 17823136718221579891
57724786 102 17845936346165430040
633830 44 17561078128988576507

> <PUBCHEM_SHAPE_MULTIPOLES>
474.83
16.31
2.68
2.08
1.82
0.28
-0.71
4.77
-2.46
2.56
1.32
0.67
1.4
3.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.956

> <PUBCHEM_SHAPE_VOLUME>
275.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059822: Diethyl 2-{[(2-{[3-(trifluoromethyl)-2-pyridyl]amino}ethyl)amino]methylidene}malonate

Structure for CHEM059822: Diethyl 2-{[(2-{[3-(trifluoromethyl)-2-pyridyl]amino}ethyl)amino]methylidene}malonate