SynCED: Showing structure for CHEM009280: Isobutyl vinyl ether

7992
  -OEChem-10091909483D

19 18  0     0  0  0  0  0  0999 V2000
    0.8808   -0.0993   -0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -0.0125   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.6212    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.4618    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.8074    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.4216    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.2766    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -0.0259   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    1.6625   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    0.6177    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.9034   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.5242    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -2.0780   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    0.3768   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    1.8366   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.8418    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.4900    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2148    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -1.3459    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 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>
7992

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
17 0.15
18 0.15
19 0.15
3 0.28
6 -0.07
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 4 5 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>
00001F3800000001

> <PUBCHEM_MMFF94_ENERGY>
11.9472

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16559028272792447537
12932764 1 17385996278490728748
14325111 11 18411136952627607020
14390081 3 17632855308806502201
16714656 1 18261110755628503989
23552423 10 18114462382824553662
29004967 10 17561089128536750642
3248919 1 18342172280466807004
5460574 1 8646769997481386388

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.71
1.11
0.65
2.42
0.34
-0.01
-0.12
-0.35
-0.71
-0.08
-0.03
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.976

> <PUBCHEM_SHAPE_VOLUME>
91.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM009280: Isobutyl vinyl ether

Structure for CHEM009280: Isobutyl vinyl ether