ContaminantDB: Showing structure for CHEM044053: 4-Amino-5-chloro-2,6-dimethylpyrimidine

593843
  -OEChem-10101915273D

18 18  0     0  0  0  0  0  0999 V2000
   -2.8111   -0.0344   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.2072    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -1.2023    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -2.4334   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    1.1521   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.0255    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.0105    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.1834    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    2.4787   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.0305   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    2.5942    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    3.2964   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    2.5941   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -0.8542   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.9169   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    0.0445    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -2.6014    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -2.6014   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
593843

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.14
17 0.4
18 0.4
2 -0.62
3 -0.62
4 -0.9
5 0.17
6 0.18
7 0.48
8 0.41
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 donor
3 2 3 7 cation
3 3 4 8 cation
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00090FB300000001

> <PUBCHEM_MMFF94_ENERGY>
38.1775

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.434

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17180799663016421616
16945 1 18410573989604693476
18185500 45 18265615579062986946
193761 8 17762338011651311527
20871998 184 18200879585910512366
21040471 1 18266459802425107072
23402655 69 18195508317792084989
23552423 10 17974857163754792846
2748010 2 18051692436499794660
5084963 1 18130787798213760552

> <PUBCHEM_SHAPE_MULTIPOLES>
192.72
3.32
2.25
0.6
1.15
0.04
0
0.11
0
-0.98
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.879

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044053: 4-Amino-5-chloro-2,6-dimethylpyrimidine

Structure for CHEM044053: 4-Amino-5-chloro-2,6-dimethylpyrimidine