ContaminantDB: Showing structure for CHEM015364: Ethanol, 2-[2-[(1,1-dimethylethyl)amino]ethoxy]-

13643664
  -OEChem-10101915573D

30 29  0     0  0  0  0  0  0999 V2000
    1.9540   -0.1350    0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    1.2316   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.6485   -0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.1211    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.0097    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733   -0.5967   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    0.1973    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.5311   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -0.8035   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.8297   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.0580    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.7298   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.0596    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    1.0030   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -1.6135   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882   -0.0617   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -0.6714   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.8899    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.7879    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    0.5626    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.5058   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    2.0456   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.1720   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.8806   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.8149    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.8338    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.9118   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -0.5701    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.0859    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    1.1070   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  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
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13643664

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
26
13
16
8
22
14
7
31
29
5
17
12
23
15
21
27
35
4
34
18
33
6
9
30
3
25
19
2
11
32
24
20
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.28
11 0.28
12 0.36
2 -0.68
3 -0.9
30 0.4
4 0.27
5 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
4 4 6 7 8 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>
00D02F9000000001

> <PUBCHEM_MMFF94_ENERGY>
14.0123

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334583425136267975
11062470 55 18259702294023246742
124424 183 12035446142758294335
12932764 1 18341887472310780931
14123238 8 18273214218128741566
14325111 11 18411417276405629726
14577589 140 12035451631868689619
18186145 218 18130233661955431686
190213 19 16805606958119190130
1986462 14 13901908903501291417
20279233 1 15285357293111212979
20645477 56 18188776011941507197
20645477 70 18338511920564979310
20828058 21 16343705434710180358
20828058 44 15213300833107941106
22485316 2 12035449454225344254
23402539 116 17749103401242725127
3248919 1 16950576436665225871

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
9.24
1.13
0.93
7.27
0.33
0.32
1.16
0
-0.05
-0.22
-0.79
0.07
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.038

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015364: Ethanol, 2-[2-[(1,1-dimethylethyl)amino]ethoxy]-

Structure for CHEM015364: Ethanol, 2-[2-[(1,1-dimethylethyl)amino]ethoxy]-