ContaminantDB: Showing structure for CHEM021865: N-Acetylcadaverine

189087
  -OEChem-09032120243D

26 25  0     0  0  0  0  0  0999 V2000
   -3.1106    0.1187   -1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    0.1355    0.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -0.7436   -0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.3737    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.2672   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.2634   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.4083    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.6593    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -0.4051   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -1.7588    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.7799    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -0.6318    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.8475   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    2.2622   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    1.2625   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.1190   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    2.0734   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.8415    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -1.6640    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.2853    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -0.3915    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    0.1890   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -1.0807   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -2.0419   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -2.4987    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -1.7367    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189087

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
84
5
91
31
57
85
71
26
28
89
73
78
74
2
60
92
83
77
17
7
40
90
81
87
38
9
86
1
68
19
69
33
67
42
29
14
41
30
88
82
45
8
51
34
44
39
12
65
63
15
52
58
37
46
27
36
32
49
16
79
62
18
75
6
66
55
43
72
53
35
50
70
13
64
48
56
59
11
10
80
47
23
61
25
22
54
21
4
76
24
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
2 -0.73
21 0.37
22 0.36
23 0.36
3 -0.99
7 0.3
8 0.27
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002E29F00000003

> <PUBCHEM_MMFF94_ENERGY>
-0.9263

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9007056881144559482
11127187 94 18187643613596008831
12932764 1 17313093168527343601
14251710 61 18337958998911560811
14390081 3 9006795184703074627
177051 138 18343021103522558218
18186145 218 11891326513707229984
20211469 16 18412547638672508761
20211469 26 18060695078715230228
20281407 28 18412261722973907720
20671657 53 18334861627664585708
21061003 4 16702300148302988048
21119208 17 17385438808562071495
22485316 2 18335135384690164154
23403322 49 18409729555953193378
42627469 27 9223228551025337380

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
7.56
1.45
0.85
5.56
0.11
0.07
4.13
1.04
-0.81
-0.14
-0.31
-0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.349

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021865: N-Acetylcadaverine

Structure for CHEM021865: N-Acetylcadaverine