ContaminantDB: Showing structure for CHEM011805: Propanenitrile, 3,3'-(1,2-ethanediyldiimino)bis-

76685
  -OEChem-10101916193D

26 25  0     0  0  0  0  0  0999 V2000
    1.7910    0.5427   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.4903   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -0.5628    0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    0.4778    0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.3355   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.4275    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.2058    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    0.2208    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.7393   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.7581   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    0.0105    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -0.0662    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -0.9600   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -1.0129    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    1.0550    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.0944   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    1.1678    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -1.1218    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -0.8789   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -0.8292    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    0.8970   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    0.8378    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    1.3656   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    1.4176    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -1.3779   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -1.4397    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  3  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76685

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.2
11 0.36
12 0.36
17 0.36
18 0.36
2 -0.9
3 -0.56
4 -0.56
5 0.27
6 0.27
7 0.27
8 0.27
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00012B8D00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.2152

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18187083958346545171
13533116 47 16732970999917549312
1420 363 17385445418632764954
14251764 46 18409446990049073051
17834076 25 18410011035219135339
187816 3 15719110262244965109
20621476 8 18337392643433799373
20645477 70 18129666292570704230
20767249 213 10519983772915403658
220451 1 15502372339643933497
23218964 4 18410855464428403845
23402539 116 18131064961470541685
23521765 1 18341894090834051077
42788 4 18410292523318189677
57583515 80 17988926665331607851
8209 1 18410855460133443068

> <PUBCHEM_SHAPE_MULTIPOLES>
227.03
17.44
0.8
0.59
0.05
0
0
0.39
0.14
-0.03
0
0
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.966

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011805: Propanenitrile, 3,3'-(1,2-ethanediyldiimino)bis-

Structure for CHEM011805: Propanenitrile, 3,3'-(1,2-ethanediyldiimino)bis-