Cannabis Compound Database: Showing structure for CDB005488 (2-(Aminomethyl)pyrimidine)

4658047
  -OEChem-12282221053D

15 15  0     0  0  0  0  0  0999 V2000
   -0.1004    1.2049    0.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -1.2049    0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    0.0000   -0.6921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.0002    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    0.0001    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    1.1678   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -1.1680   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.0001   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    0.8755    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -0.8845    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    2.1355   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -2.1357   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.0002   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.0011   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.8677   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4658047

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
11 0.15
12 0.15
13 0.15
14 0.36
15 0.36
2 -0.62
3 -0.99
4 0.41
5 0.48
6 0.16
7 0.16
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 cation
1 3 donor
3 1 2 5 cation
6 1 2 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>
0047137F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.8652

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16732976518396505929
16714656 1 18410576184216904733
21040471 1 18266730282085099521
23552423 10 18188206477439412450
29004967 10 16271924926224048114

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
3.12
1.26
0.7
1.58
0
0.02
0
0.5
-0.54
-0.02
0.2
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.93

> <PUBCHEM_SHAPE_VOLUME>
87.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005488 (2-(Aminomethyl)pyrimidine)

Structure for CDB005488 (2-(Aminomethyl)pyrimidine)