Cannabis Compound Database: Showing structure for CDB005516 (2-Dimethylaminopyrimidine)

521717
  -OEChem-12282221113D

18 18  0     0  0  0  0  0  0999 V2000
    1.6440    0.0000   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    1.2049    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -1.2049   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.0000   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.2499   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.2498    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.1679    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.1680   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.0000    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.0914   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.8345    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    1.8466   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -1.0913    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -1.8501   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.8307    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.1356    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -2.1357   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.0001    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  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>
521717

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.84
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.72
5 0.37
6 0.37
7 0.16
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 1 2 3 4 cation
6 2 3 4 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>
0007F5F500000001

> <PUBCHEM_MMFF94_ENERGY>
31.7162

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266169728702285113
12897270 3 18339082708569373980
14325111 11 18410575067726043201
14390081 3 18342455997321708456
19973954 147 18411420596378413192
21040471 1 18338517439191161889
23552423 10 18333170574348792846
2748010 2 18410012134746587543
29004967 10 18189621703322255115
369184 2 18411697690477698617
5084963 1 18272366417238160033

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
3.67
1.56
0.59
0.85
0
0
0
0
0.25
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.616

> <PUBCHEM_SHAPE_VOLUME>
98.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005516 (2-Dimethylaminopyrimidine)

Structure for CDB005516 (2-Dimethylaminopyrimidine)