ContaminantDB: Showing structure for CHEM009457: 2-Methyl-3-butyn-2-ol

8258
  -OEChem-10091909533D

14 13  0     0  0  0  0  0  0999 V2000
   -0.8853    0.0931    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.0034    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.2113   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -1.2957   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.0028   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.0025   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.2418   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    2.1446   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    1.2097   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.3197   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -2.1725   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.4128   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -0.7036    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.0021   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  3  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8258

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.4
14 0.18
2 0.48
5 -0.2
6 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 2 3 4 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>
0000204200000001

> <PUBCHEM_MMFF94_ENERGY>
6.8014

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10810437326949922774
16714656 1 18409720768644817159
20096714 4 17751912528269893740
21040471 1 18193542377214249252
24536 1 17346597469805837792
29004967 10 17899974129744464667
5943 1 13036635218693551117

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.14
1.15
0.98
1.56
0.02
-0.28
0.01
0.17
-0.57
0.32
-0.33
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.257

> <PUBCHEM_SHAPE_VOLUME>
75.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009457: 2-Methyl-3-butyn-2-ol

Structure for CHEM009457: 2-Methyl-3-butyn-2-ol