Cannabis Compound Database: Showing structure for CDB006008 (2,4,6-Trimethylquinoline)

75247
  -OEChem-10081906203D

26 27  0     0  0  0  0  0  0999 V2000
    1.3894    1.3631    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -0.4652    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.3734    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.9130   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.0241   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.9127    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.4536    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    1.8148   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    1.3830   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -2.8548   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   -0.4407    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.9950   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -1.9582    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -1.5947    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    2.8849    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    2.1218    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -3.1645   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -3.4047   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -3.1657    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -0.6715    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453    0.3215   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -1.3372   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.0899    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    0.6592    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.6603   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75247

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.14
12 0.14
13 0.14
14 0.15
15 0.15
16 0.15
17 0.15
3 -0.14
4 0.31
5 -0.15
6 -0.14
7 -0.15
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 7 8 rings
6 2 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000125EF00000001

> <PUBCHEM_MMFF94_ENERGY>
38.2248

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336824169846831029
108231 29 18200877412435521105
10967382 1 18410574006636876102
11132069 177 18341045315181189160
11471102 20 18410569570410439157
13380535 21 18195256520258400849
13380535 76 18408040731889009666
14251717 144 18411695517567398175
14325111 11 18410855438743320896
14576447 43 18056741330119347423
14614273 12 18260822661975503581
14648413 74 17977947882286966785
15219456 202 18335419007119056229
15536298 74 18271807874327509142
15775835 57 18273216421320298829
16945 1 18410856533928034053
17990270 104 18122342376349777027
19021347 11 18409728439303686546
193761 8 18050568430578713856
19973954 147 18123189004756036553
20201158 50 18335138691799313755
20510252 161 18272653449998082224
20588541 1 18408608088747609635
20645476 183 17678473067496709390
20645477 70 18341044104649596279
21501502 16 18266740173484433481
2334 1 17762337320050768109
23402539 116 18270108136656428950
23402655 69 18341038641535500909
23463225 33 18334571296628464226
23552423 10 18192153694044185759
2748010 2 18265895744069365300
43471831 8 18336262366834235730
528886 8 18339356465247150194
53812653 166 18271522099951437368
54173680 148 18048880994174517346
7364860 26 18197778795743150710

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.18
2.23
0.61
0.81
1.07
0
-1.02
0
-0.53
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.525

> <PUBCHEM_SHAPE_VOLUME>
145.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006008 (2,4,6-Trimethylquinoline)

Structure for CDB006008 (2,4,6-Trimethylquinoline)