Cannabis Compound Database: Showing structure for CDB005394 (Thiazole, 5-(1-methylethyl)-)

18736806
  -OEChem-12282220483D

17 17  0     0  0  0  0  0  0999 V2000
    1.0366    1.4632    0.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -0.9262   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568    0.3810    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    0.1430    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -0.1871    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.1806   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -1.0424   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.3491    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.4637    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.2763    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    0.0472    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.2369    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -1.2695   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    0.2481   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    0.0537   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -2.0300   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    0.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18736806

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
16 0.15
17 0.15
2 -0.57
3 0.18
4 -0.14
7 0.08
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
5 1 2 4 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>
011DE6A600000001

> <PUBCHEM_MMFF94_ENERGY>
4.8914

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17241052127203469849
12932741 1 17676203584885772359
18185500 45 18059850658101054125
21040471 1 18266740375532564576
24536 1 18040151816462926781
29004967 10 18334300842221382512
5084963 1 18131059472059296893

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.46
1.19
1.02
0.34
0.15
0
-0.13
0
-0.6
0
0.88
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.473

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005394 (Thiazole, 5-(1-methylethyl)-)

Structure for CDB005394 (Thiazole, 5-(1-methylethyl)-)