ContaminantDB: Showing structure for CHEM009269: N-Methylmorpholine

7972
  -OEChem-10091909483D

18 18  0     0  0  0  0  0  0999 V2000
    1.7787    0.0003    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.0000   -0.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -1.2041    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    1.2039    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.1756   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    1.1757   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.0001    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -2.1040   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.2573    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    1.2564    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    2.1039   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.0414    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -1.2160   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    1.2154   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    2.0418    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -0.0003    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -0.8790   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.8788   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7972

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
2 -0.81
3 0.27
4 0.27
5 0.28
6 0.28
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
6 1 2 3 4 5 6 rings

> <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>
00001F2400000001

> <PUBCHEM_MMFF94_ENERGY>
9.4645

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410862061841029524
18185500 45 18341889684313721439
20096714 4 18338797934814998358
21040471 1 18194682789715306124
23552423 10 17757284686386100750
29004967 10 18335424547405153185

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.39
1.47
0.64
1.04
0
0
0
0.03
-0.37
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
251.863

> <PUBCHEM_SHAPE_VOLUME>
83.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009269: N-Methylmorpholine

Structure for CHEM009269: N-Methylmorpholine