Cannabis Compound Database: Showing structure for CDB005517 (N-Methyl-2-pyrimidinemethanamine)

20607228
  -OEChem-12282221113D

18 18  0     0  0  0  0  0  0999 V2000
   -2.3140    0.0040   -0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.2043    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.2054    0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    0.0032    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    0.0012    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.0047   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.1692   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    1.1666   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -0.0023   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.8814    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    0.8819    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.8401   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.9026    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.0077   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    0.8810    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -2.1376   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    2.1336   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -0.0036   -0.5332 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 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20607228

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.9
12 0.36
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.41
5 0.48
6 0.27
7 0.16
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
3 2 3 5 cation
6 2 3 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
013A70FC00000001

> <PUBCHEM_MMFF94_ENERGY>
16.3095

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16774077375539542305
12897270 3 18409448098419660837
12932764 1 17561075921760371769
14325111 11 18409449228069880137
14390081 3 17822005406945944997
20201158 50 18334014973466923091
21040471 1 18193843867086575848
21293036 1 18409739473369803012
23402655 69 18411131416747364581
29004967 10 18335991899758068698

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.75
1.18
0.7
4.32
0
0.02
0.01
-0.83
-0.77
0.01
0.13
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
339.854

> <PUBCHEM_SHAPE_VOLUME>
101.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005517 (N-Methyl-2-pyrimidinemethanamine)

Structure for CDB005517 (N-Methyl-2-pyrimidinemethanamine)