ContaminantDB: Showing structure for CHEM016226: 6-Aminocaproic acid

564
  -OEChem-09032120113D

22 21  0     0  0  0  0  0  0999 V2000
   -3.9002   -0.7200   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    1.3278   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    0.4169   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.5537    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.2499    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.3228    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -0.6705    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.4816   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    0.1085   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -1.2109    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -1.2047   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.8712    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.9359   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.9418    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.0120   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -1.2906   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -1.3216    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.0852   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -1.1674    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.9906    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0668   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -0.2210   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
564

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
7 0.06
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000023400000001

> <PUBCHEM_MMFF94_ENERGY>
-1.3271

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411138035017420362
12932764 1 17274808143372227087
14123238 8 18272369797625393710
14325111 11 18410573963845562642
190213 19 17167865261719869266
20645477 70 17703799063912857806
20719005 15 18410575093622376074
20828058 44 8646768889543393300
21293036 1 17846780715112650586
23402539 116 18411411830798451423

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
8.23
0.94
0.59
3.82
0.11
0
0.45
-0.27
-0.48
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.614

> <PUBCHEM_SHAPE_VOLUME>
108.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016226: 6-Aminocaproic acid

Structure for CHEM016226: 6-Aminocaproic acid