ContaminantDB: Showing structure for CHEM012429: Ethanol, 2- (1,1-Dimethylethyl)Amino -

78361
  -OEChem-10091910223D

23 22  0     0  0  0  0  0  0999 V2000
    3.4230   -0.3419   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.7315    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.0124    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.9909    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.8394   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.9357    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.1808   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    0.5879    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.3060    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.6711   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.4789    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.6013    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -1.7206   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.2364   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -1.2231   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.3996    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -1.3372    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -1.8076    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -0.7906   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.8692    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.1913    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    1.2449   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    0.1744    0.0153 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  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  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>
78361

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.9
23 0.4
3 0.27
7 0.27
8 0.28
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
4 3 4 5 6 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>
0001321900000001

> <PUBCHEM_MMFF94_ENERGY>
7.4409

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17677324043296001676
12932764 1 18060143188719327496
14390081 3 18413384345610038176
20653085 51 18130791139946535569
23235685 24 17895189982805664776
24536 1 18041553775250229989
29004967 10 18409456911671466296
3248919 1 18113893905575354412
369184 2 17846778533074013992

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
4.21
1.05
1.02
3.76
0.03
-0.06
0.36
0.03
-0.48
0.04
-0.59
-0.36
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
275.733

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012429: Ethanol, 2- (1,1-Dimethylethyl)Amino -

Structure for CHEM012429: Ethanol, 2- (1,1-Dimethylethyl)Amino -