ContaminantDB: Showing structure for CHEM010870: Dipentylamine

16316
  -OEChem-10201900013D

34 33  0     0  0  0  0  0  0999 V2000
    0.0009   -0.4089    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -0.4613    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -0.4619   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.4180    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.4171    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    0.3871   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    0.3868    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754   -0.4886    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -0.4883   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    0.3498   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    0.3502    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1221   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -1.1042    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -1.1261    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -1.1015   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    1.0658    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    1.0613   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.0608   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.0650    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.0650    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    1.0113   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    1.0685   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    1.0071    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.0158    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -1.1812   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -1.0950    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -1.1846    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -1.0908   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258   -0.2962   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.0333    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821    0.9432   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256   -0.2954   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    1.0375   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889    0.9395    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16316

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
24 0.36
4 0.27
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 10 hydrophobe
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00003FBC00000001

> <PUBCHEM_MMFF94_ENERGY>
-9.3066

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18334576846100711419
12815109 37 18410856559639789572
13533116 47 18341609266479799346
14123238 8 18410855460128181302
1420 363 18187089450834425803
14251718 22 18410575093258294763
14251764 46 18410572889934829650
17834072 33 18272650190101599252
17834076 25 18410292514469707778
187816 3 15864072065900525745
20645477 70 18201160932370851486
20719005 15 18410856559639789568
20767249 213 18410856572524710964
23402539 116 18273209807724739085
23521765 1 18341894095129024869
366044 4 18333732424806690226
42788 4 18410575084663104901
4463277 17 18410855460128551553
8209 1 18410855460128168308

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
16.42
0.79
0.61
0
0.01
0
-0.74
-0.1
0
0
0
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.112

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010870: Dipentylamine

Structure for CHEM010870: Dipentylamine