ContaminantDB: Showing structure for CHEM063374: Morpholinium, 4-(cyanomethyl)-4-methyl-, sulfate (1:1)

10933547
  -OEChem-09212611243D

23 23  0     0  0  0  0  0  0999 V2000
    2.5669   -0.6129    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    0.4021   -0.0553 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3892   -0.6821   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -1.0654    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    1.2755    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    0.8214    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.5994   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -1.4625   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    0.7416   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.0171    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -1.6992   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -1.1580    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    1.2364    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.3025    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.7141    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    1.8793    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.4237   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.1132   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    1.6295   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -2.4850    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.4501   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.8240   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    1.3269    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  3  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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 10  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
10933547

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
10
7
3
4
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.36
2 -1.01
3 -0.56
4 0.5
5 0.5
6 0.7
7 0.5
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 3 acceptor
6 1 2 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00A6D52B00000001

> <PUBCHEM_MMFF94_ENERGY>
27.5515

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967534614019281437
10857977 72 18271515416713150082
11062470 55 17167860880963964685
14325111 11 18412265055673532433
16945 1 18411989086702282066
20201158 50 18335138674340097219
20711985 344 16589704552586365805
21040471 1 18267588081828195360
23235685 24 18340481266111980352
23552423 10 18264498294828924179
29004967 10 18341047411257098440
5084963 1 18113898243223285072
528862 383 18409724097381744880
68250623 7 17629223527610871118

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.94
1.37
0.95
1.98
0.18
-0.36
0.66
0.35
-0.53
0.06
0.12
-0.19
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.783

> <PUBCHEM_SHAPE_VOLUME>
114.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063374: Morpholinium, 4-(cyanomethyl)-4-methyl-, sulfate (1:1)

Structure for CHEM063374: Morpholinium, 4-(cyanomethyl)-4-methyl-, sulfate (1:1)