ContaminantDB: Showing structure for CHEM009354: 2-(N-Butylamino)ethanol

8132
  -OEChem-10091909503D

23 22  0     0  0  0  0  0  0999 V2000
   -4.2418   -0.2620   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.4092    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    0.3711    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -0.4611   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -0.5235    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.3718    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    0.2975   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    0.5406   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    1.0172    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    1.0286   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -1.0940   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -1.1195    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.1844   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -1.1630    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.0276   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.0133    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.0391   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -0.3619   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    0.9232   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    0.9488    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    1.1742   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    1.1796    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    0.3443   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8132

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
15 0.36
2 -0.9
23 0.4
4 0.27
6 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001FC400000001

> <PUBCHEM_MMFF94_ENERGY>
-5.423

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575084874088480
14325111 11 18410575063325502922
190213 19 14996285803396133840
20719005 15 18410293614181847594
5460574 1 9223228546297671498

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
8.31
0.77
0.59
0.4
0
0
-0.35
-0.07
-0.05
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.246

> <PUBCHEM_SHAPE_VOLUME>
103.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009354: 2-(N-Butylamino)ethanol

Structure for CHEM009354: 2-(N-Butylamino)ethanol