Cannabis Compound Database: Showing structure for CDB005379 (Ethyl-isothiazole)

207282
  -OEChem-12282220473D

14 14  0     0  0  0  0  0  0999 V2000
    2.2090    0.4945    0.2693 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -1.0659   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.4540   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    0.2308   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095   -0.2784    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    1.2127    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.0477    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    1.5252   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    0.1192   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -1.3625    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.0646    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.0385    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    2.2830    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -1.9526    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  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
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
207282

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
13 0.15
14 0.15
2 -0.57
3 0.18
4 0.05
6 -0.11
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
5 1 2 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000329B200000001

> <PUBCHEM_MMFF94_ENERGY>
1.3238

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18260260884468798801
20096714 4 18270675480203261612
21040471 1 18340482391208633076
23552423 10 18043255634793312878
29004967 10 18335702719383292544
5460574 1 9727637210779890261

> <PUBCHEM_SHAPE_MULTIPOLES>
142.93
3.25
1.2
0.71
1.23
0.06
0.03
0.02
0.55
-0.4
-0.02
0.12
-0.02
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.809

> <PUBCHEM_SHAPE_VOLUME>
90.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005379 (Ethyl-isothiazole)

Structure for CDB005379 (Ethyl-isothiazole)