Cannabis Compound Database: Showing structure for CDB005514 (5-(N-ethyl)aminopyrimidine)

69472207
  -OEChem-12282221113D

18 18  0     0  0  0  0  0  0999 V2000
   -1.4456    0.5143   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.0316    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -1.3338    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.5136   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.2469   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    0.1077    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    1.2529   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.0399   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -0.2660    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -1.1389   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -1.1564    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.4879   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    0.7268    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    0.7446   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -0.6710    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    2.3001   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -1.9161   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -0.4729    0.0062 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 12  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69472207

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.87
12 0.4
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.37
5 0.1
7 0.16
8 0.16
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
3 2 3 9 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>
04240FCF00000001

> <PUBCHEM_MMFF94_ENERGY>
25.2547

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17967533471679202541
12897270 3 18408885144118511717
12932764 1 17313094255327902315
14325111 11 18410856602948191141
20201158 50 18334858299043747867
20645477 70 18338511950877507879
20871998 22 17983298132002142670
21040471 1 18194401319434398436
23402655 69 18340476803957477757
23552333 60 18343021068877944666
23552423 10 18189341169064831294
29004967 10 18335703831895814784

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.91
1.24
0.59
4.41
0.03
0
0.05
0.02
-0.65
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.825

> <PUBCHEM_SHAPE_VOLUME>
97.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005514 (5-(N-ethyl)aminopyrimidine)

Structure for CDB005514 (5-(N-ethyl)aminopyrimidine)