ContaminantDB: Showing structure for CHEM011632: 2-Propanol, 1-(1-methyl-2-propoxyethoxy)-

121752
  -OEChem-10091912313D

32 31  0     1  0  0  0  0  0999 V2000
   -1.0330    0.3324   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.2328    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -1.0117    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.4612    0.3309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0819    1.4493   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.2638    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -0.9683   -0.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0840    2.7272   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.1745   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -1.1439    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -2.2463    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.2709   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.3674    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.5035   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    2.3013    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.1278   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.2234    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -0.9022   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    2.8879    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    3.6102    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    2.6992   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    1.0133    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.2474   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.2298    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -1.9778   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -3.1225   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -2.2768   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.3511    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.4686    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -2.2271    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -1.2258   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.7907   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  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
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121752

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
3 -0.68
32 0.4
4 0.28
5 0.28
6 0.28
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001DB9800000003

> <PUBCHEM_MMFF94_ENERGY>
19.789

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
12757275 245 18338237068300530238
14123260 362 9943515358538270706
14251710 61 18412265025909513078
14916288 52 18048883192886991322
177051 138 18412262831228463718
17834072 8 18260539005745880029
18342897 69 18409444752687597112
20281475 54 18339646736322365529
20645477 70 18191296285728663391
20671657 53 18409734001323414221
20711985 365 18409449167888038861
20724930 33 18411699876663739444
20871998 184 18130784512711654348
20871998 22 18339637957456932273
20871999 31 18113613448052375052
21061003 4 16988836164383549048
22485316 2 18339921614281862172
22959321 94 18408877426210266426
23403322 49 18409446972943401198
23559900 14 18411972564580786072
328317 168 9007059050092546491
4416823 128 18412262843849647504

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
8.51
2.52
0.64
7.13
0.76
0
-6.59
-0.22
-1.45
-0.02
0.02
0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.69

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011632: 2-Propanol, 1-(1-methyl-2-propoxyethoxy)-

Structure for CHEM011632: 2-Propanol, 1-(1-methyl-2-propoxyethoxy)-