ContaminantDB: Showing structure for CHEM016079: Methylazoxymethanol acetate

5363199
  -OEChem-10091911153D

17 16  0     0  0  0  0  0  0999 V2000
   -1.3215   -0.8498    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.9854    0.3696 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.0886   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.1779    0.1058 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9089    0.2824    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -0.8337   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.1698   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.0250   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    0.0044    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -0.8941   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -1.7835    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -1.0211   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -1.9409   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.9782   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.9378    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.0315    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    0.8261   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
5363199

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.63
3 -0.57
4 0.74
5 -0.45
6 0.53
7 0.66
8 0.1
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 anion
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051D5FF00000003

> <PUBCHEM_MMFF94_ENERGY>
26.6517

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749395883919694641
11062470 55 11097858497304132795
12932764 1 18334575711406782791
14325111 11 18342739615544985611
14390081 3 18334853900822909933
15310529 11 17132115723527173805
3248919 1 17704066274680471175
5460574 1 10087641502764247779

> <PUBCHEM_SHAPE_MULTIPOLES>
157.65
5.36
1.07
0.75
0.59
0.03
-0.09
-0.65
0.2
-0.46
-0.08
0.07
-0.04
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.864

> <PUBCHEM_SHAPE_VOLUME>
99.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016079: Methylazoxymethanol acetate

Structure for CHEM016079: Methylazoxymethanol acetate