ContaminantDB: Showing structure for CHEM017495: Diketometribuzin

41909
  -OEChem-10091912363D

25 25  0     0  0  0  0  0  0999 V2000
   -0.3093   -2.0091   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    0.8745   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    1.5144   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.6371   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    1.6680   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.7247   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.1179   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.3178   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -0.6664    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.6689   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    1.4866    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -0.9152   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.6421   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.2544    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -0.6122    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -1.7317    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -1.7305   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.2483   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -0.6277   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    2.0751   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    2.0757    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.3757    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    2.6341   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -2.2922    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.2931   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41909

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.63
13 0.69
2 -0.57
23 0.37
24 0.36
25 0.36
3 -0.51
4 -0.11
5 -0.37
6 -0.73
7 0.06
8 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
4 7 9 10 11 hydrophobe
6 3 4 5 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000A3B500000001

> <PUBCHEM_MMFF94_ENERGY>
39.0876

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18190482586799167793
12138202 97 17459172127451929551
12423570 1 9030261146567853681
12932764 1 17917712426286559065
14325111 11 18410855451575338852
15219456 202 18261399918654566961
15775835 57 18202284710278525577
16945 1 18338516477055151584
17844478 74 18042136482364293569
193761 8 17257934222046930340
20201158 50 18334010613953564499
21040471 1 18338797917798776388
2334 1 18410575063314992400
23402655 69 18268697343485888613
23552423 10 18336543820008808806
25 1 17971743377338076021
2748010 2 18410014290825483852
3248919 1 18040150733978128917
369184 2 18342458140626141321
5084963 1 17988357182463936313
528886 8 18410569574420680289
63268167 104 18343582923588396481

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
4.5
1.82
0.85
1.04
0.11
0
-0.52
0.01
0.33
0
-0.7
0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.448

> <PUBCHEM_SHAPE_VOLUME>
135.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017495: Diketometribuzin

Structure for CHEM017495: Diketometribuzin