Cannabis Compound Database: Showing structure for CDB005970 (4-(Methylamino)pyrimidine)

519971
  -OEChem-12282222103D

15 15  0     0  0  0  0  0  0999 V2000
    1.8853   -0.5827    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    1.0475    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.3439   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -0.2532    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.2972    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.4060   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -0.9353   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    1.2709    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.5407   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.3376    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    1.0433    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0360   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.0773    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.6866   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.3068    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519971

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.87
10 0.15
14 0.15
15 0.15
2 -0.62
3 -0.62
4 0.41
5 -0.15
6 0.37
7 0.16
8 0.47
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0007EF2300000001

> <PUBCHEM_MMFF94_ENERGY>
26.2934

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.433

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339633563841999514
14390081 3 18343016705465608160
16714656 1 18411420613399844974
21040471 1 18266459797839950465
23552423 10 18261115127968794094
29004967 10 18336272326615215458
369184 2 16153422861485598552

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
3.27
1.35
0.58
2.13
0.05
0
0.22
0
-0.45
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.404

> <PUBCHEM_SHAPE_VOLUME>
84.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005970 (4-(Methylamino)pyrimidine)

Structure for CDB005970 (4-(Methylamino)pyrimidine)