Cannabis Compound Database: Showing structure for CDB000537 (4-Methyl guaiacol)

7144
  -OEChem-09042104203D

20 20  0     0  0  0  0  0  0999 V2000
   -2.0141   -0.7623   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    2.0029    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.4404    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.1935    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.0107    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    0.9472   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    1.7644   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -1.3145   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.1873   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -2.0947   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    1.4052   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    2.8439   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -2.1262    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -1.7460   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.7571    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -2.6092    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -2.6099   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -2.4660   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    2.9310   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7144

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.53
20 0.45
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 4 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>
3

> <PUBCHEM_CONFORMER_ID>
00001BE800000003

> <PUBCHEM_MMFF94_ENERGY>
33.0706

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18410301332443858958
161256 15 18269279139143478292
16945 1 18194401087237249540
18185500 45 17981324808876607510
193761 8 18410856589852617476
20871998 184 18201154356438038198
21040471 1 18050567335483470116
23552423 10 18260552246676411550
241688 4 18408603656156861024
2748010 2 18411695482986003252
29004967 10 18048597311257146755

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.21
2.34
0.6
0.34
0.3
0
-1.69
0
-0.7
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.678

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000537 (4-Methyl guaiacol)

Structure for CDB000537 (4-Methyl guaiacol)