ContaminantDB: Showing structure for CHEM009033: 3-(Dibutylamino)propylamine

1626
  -OEChem-10091916573D

39 38  0     0  0  0  0  0  0999 V2000
   -0.0318   -0.0129    0.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    3.3020   -1.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.8819    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -1.3820    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.4465    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    0.4319    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -2.3135    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    1.8517    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    0.4549   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -2.3412   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.9451   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -0.0256   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -3.2388   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.9204    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    1.9069    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.4367    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.7882    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.4372    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.1786    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.1442    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.5364    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.1073    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -3.3269    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.1066    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    2.6104    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -0.1873   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    1.4725   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.7001   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -1.3385   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    1.2505   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    1.6816   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.0067   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -1.0563   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.6068   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -3.2510   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -2.8821   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -4.2674   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    3.3614   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    3.9523   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1626

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
53
111
132
125
48
94
135
119
107
26
21
92
65
29
141
83
133
7
28
93
128
99
144
102
105
54
129
62
108
68
27
78
137
87
5
114
85
124
15
146
35
127
75
82
64
24
67
30
136
143
34
103
39
145
81
80
4
115
131
50
98
139
91
134
10
6
77
112
120
126
56
60
51
57
142
88
101
130
1
71
45
74
70
123
42
89
118
17
97
140
37
32
90
46
113
49
110
100
72
43
40
73
138
117
38
11
116
104
44
55
69
25
63
76
58
8
96
109
59
18
47
61
79
86
31
66
95
12
2
84
16
121
9
13
52
19
20
106
22
14
122
23
36
41
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
11 0.27
2 -0.99
3 0.27
38 0.36
39 0.36
4 0.27
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 12 hydrophobe
1 13 hydrophobe
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000065A00000003

> <PUBCHEM_MMFF94_ENERGY>
4.0939

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265876086025176601
12138202 97 17907584983760674948
13931106 250 17480023433628211716
14004458 79 16969969953267766094
14817 1 9174333672232378887
20645477 70 18127382637416847943
20671657 53 18049143494069973803
20711985 344 17114097223276451658
21421566 26 17408541540953571286
21524375 3 18044643437421409577
22889148 1 17547288264484854293
23402539 116 17761789364119230526
23418878 81 18410855494487906695
23419403 2 16744596183117284114
23598291 2 17984705519965399753
3060560 45 18263624290569963572
4175511 335 17842803794709016349
4175511 376 18334295344547445991
58051976 378 18189596376654536511
81228 2 17257933693533604659

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
4.09
3.75
1.65
2.44
3.65
0.14
-4.09
2.06
-2.4
1.92
0.02
0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.986

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009033: 3-(Dibutylamino)propylamine

Structure for CHEM009033: 3-(Dibutylamino)propylamine