ContaminantDB: Showing structure for CHEM019102: Idramantone

64184
  -OEChem-10091913543D

26 28  0     1  0  0  0  0  0999 V2000
   -2.6413    1.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    1.1754   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.4605   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -1.7585    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.1892   -1.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7809    0.2023    1.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5455   -1.0678    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.8794   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    0.8922    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -1.3358   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -1.3228    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    0.5902   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -2.8464    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.4999   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    0.5220    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -1.3860   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.3750    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    1.9708   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.6255   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.6475    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.9836    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.6716   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.8234   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.8105    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -1.6493    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    0.8143   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  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  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64184

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.45
2 -0.57
26 0.4
3 0.28
5 0.06
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
6 3 4 5 7 8 10 rings
6 3 4 6 7 9 11 rings
6 3 5 6 8 9 12 rings
6 4 5 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000FAB800000001

> <PUBCHEM_MMFF94_ENERGY>
28.9296

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.172

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18188760755784817034
12423570 1 11415227997059643575
13024252 1 14925045241303571572
137420 1 12191016218781103915
14817 1 8681215858417600166
15557651 10 18198885045847462545
16945 1 18122344846055939106
369184 2 18195805400125651504
5084963 1 18335142028798914180
528886 8 15841558470004749529
68250623 7 18409442605088346258

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.27
1.63
1.44
0.25
0.54
0
-1
0
0.03
0
-0.23
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.523

> <PUBCHEM_SHAPE_VOLUME>
121.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019102: Idramantone

Structure for CHEM019102: Idramantone