Cannabis Compound Database: Showing structure for CDB005760 (Methylthiazolopyrimidine)

592016
  -OEChem-12282221493D

15 16  0     0  0  0  0  0  0999 V2000
   -1.8071   -1.6015   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.1618   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.1453   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    0.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.1940   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -0.6641    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.1650    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.6821    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.5343   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.0895    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -1.7219    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -0.2000    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
592016

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
10 0.23
11 0.15
15 0.15
2 -0.57
3 -0.62
4 -0.57
5 0.23
6 0.3
7 0.48
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
3 2 3 7 cation
5 1 4 5 6 10 rings
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0009089000000001

> <PUBCHEM_MMFF94_ENERGY>
16.0445

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.466

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340475733903797018
12032990 46 18411145722655816098
14128692 85 18339365265730013726
14325111 11 18410856581209753476
15310529 11 16588302735437654130
16945 1 18410575058924936645
18185500 45 18409728447893465259
193761 8 17834394901261907366
19973954 147 18337955721940801337
20201158 50 18412261718357479295
21040471 1 18410575041850698913
23402655 69 18051111628911828837
23552423 10 18188772893225278014
2748010 2 18266739258445311932
29004967 10 18412547608533871714
369184 2 18411697694661961123
5084963 1 18271807955620573579
528886 8 18411413977749238803

> <PUBCHEM_SHAPE_MULTIPOLES>
194.7
3.92
1.63
0.6
1.02
0.1
0
-0.9
0
-0.19
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.416

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005760 (Methylthiazolopyrimidine)

Structure for CDB005760 (Methylthiazolopyrimidine)