ContaminantDB: Showing structure for CHEM010492: Ethanol, 2-(propylamino)-

85382
  -OEChem-10091910043D

20 19  0     0  0  0  0  0  0999 V2000
    3.6097    0.3504   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -0.4503    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.3779    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313   -0.4995    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.3740    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -0.4938   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    0.3413   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    1.0200    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    1.0274   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -1.1600   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.1409    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.9984    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    1.0601   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.0526   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.1041   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -1.1606    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.9917    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.9692   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -0.3049   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.8645    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85382

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
14 0.36
2 -0.9
20 0.4
3 0.27
5 0.27
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00014D8600000001

> <PUBCHEM_MMFF94_ENERGY>
-5.0231

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575084710616645
14325111 11 18410573985225453579
14390081 3 18411416202742862049
5460574 1 9223231844843117322

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
6.42
0.77
0.59
0.12
0.02
0
-0.45
0.07
-0.03
0
-0.05
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
227.34

> <PUBCHEM_SHAPE_VOLUME>
90.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010492: Ethanol, 2-(propylamino)-

Structure for CHEM010492: Ethanol, 2-(propylamino)-