ContaminantDB: Showing structure for CHEM006132: ISOAMYL ALCOHOL

31260
  -OEChem-09032121113D

18 17  0     0  0  0  0  0  0999 V2000
   -2.6099    0.0328   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.0081    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.0457    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.2781   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    1.2211   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -0.0297   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.0071    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.9598    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.7807    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.3911   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -1.2808   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.1585    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.2312   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    1.2184   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    2.1523    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    0.7969   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.9718   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.8868    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  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  7  1  0  0  0  0
  3  6  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31260

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 4 5 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>
00007A1C00000001

> <PUBCHEM_MMFF94_ENERGY>
4.571

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11386671597132774042
20096714 4 18041557065284894996
21040471 1 18197210567168985888
23552449 11 18261660489893709186
24536 1 18409438185503272873
29004967 10 18410572847106580106
5460574 1 9007062378728922681
5943 1 11667049459044593922

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.79
1.15
0.82
1.75
0.05
0.06
-0.09
-0.36
-0.81
-0.18
-0.02
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
202.316

> <PUBCHEM_SHAPE_VOLUME>
79.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006132: ISOAMYL ALCOHOL

Structure for CHEM006132: ISOAMYL ALCOHOL