ContaminantDB: Showing structure for CHEM045443: N-ethylpropylamine

7019643
  -OEChem-10101916253D

20 19  0     0  0  0  0  0  0999 V2000
    0.6378   -0.3029   -0.0404 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6424    0.4440   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.5563    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.5460    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.3227    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    0.1714    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.8862   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.9596    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    1.0870   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    1.0609    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    1.1960   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    1.1702    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.2035   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.1863    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.2936    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.9742    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.9552   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.5547    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    0.8142    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.7928   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
7019643

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
6
15
13
11
2
17
14
4
3
7
8
9
12
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.91
2 0.5
3 0.5
7 0.45
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
006B1C7B00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.47

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18341894095139697817
12932764 1 15647043906410137985
14325111 11 18410855485903285794
14390081 3 18273212010642288489
16714656 1 18407758144710571333
5460574 1 9223234043850542117

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
5.24
0.78
0.6
0.17
0.01
0
-0.25
0.04
0.03
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
196.229

> <PUBCHEM_SHAPE_VOLUME>
82.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045443: N-ethylpropylamine

Structure for CHEM045443: N-ethylpropylamine