ContaminantDB: Showing structure for CHEM044308: 4,6-dichloropyrimidine

70943
  -OEChem-10101915403D

10 10  0     0  0  0  0  0  0999 V2000
   -2.7024   -1.0636   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -1.0639   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    1.0512   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0324    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.6526    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.1158    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.7356    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70943

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.18
10 0.15
2 -0.18
3 -0.62
4 -0.62
5 -0.15
6 0.49
7 0.49
8 0.47
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001151F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5363

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340473500663357858
14128692 85 18411143549497069662
16714656 1 18194967335846730614
21040471 1 17113538675569842209
23552423 10 18188216377555145054
241688 4 18409166580203367497
29004967 10 18263645241562650275

> <PUBCHEM_SHAPE_MULTIPOLES>
158.41
3.32
1.65
0.61
0
0.51
0
-1.79
0
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.67

> <PUBCHEM_SHAPE_VOLUME>
97.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044308: 4,6-dichloropyrimidine

Structure for CHEM044308: 4,6-dichloropyrimidine