ContaminantDB: Showing structure for CHEM017750: Clopidol

18087
  -OEChem-09292112563D

18 18  0     0  0  0  0  0  0999 V2000
    2.7385   -1.3301   -0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -1.3303   -0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4256    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.5770    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.9298    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.9297    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -0.4163   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.1979    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.8400   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    1.8399    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.5906    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    1.3098   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    2.4824    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    2.4821   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    2.4823    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    1.3098    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    2.4822   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18087

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
11 0.14
12 0.4
2 -0.14
3 -0.57
4 -0.6
5 -0.04
6 -0.04
7 0.15
8 0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 cation
1 4 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000046A700000001

> <PUBCHEM_MMFF94_ENERGY>
23.7456

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408889511989664263
12423570 1 14295932510514312303
161256 15 18339934825733101086
16945 1 18410855455833460835
18185500 45 17978508637491091651
193761 8 18410575088958065701
19973954 147 18410855460128304708
20588541 1 18050852418074291515
21040471 1 18410855507568299172
21501502 16 18410577287986732421
2334 1 18410575119023090125
23526114 1 18410013221584628300
23552423 10 18334295366000884422
23559900 14 18126571116400358870
241688 4 18408885105231853568
2748010 2 18410012134715107909
5084963 1 18202283601897447034
528886 8 18194959643328233994
66348 1 18409448076659981199

> <PUBCHEM_SHAPE_MULTIPOLES>
219.26
3.83
2.51
0.61
0
0.06
0
-0.09
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.735

> <PUBCHEM_SHAPE_VOLUME>
133.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017750: Clopidol

Structure for CHEM017750: Clopidol