Cannabis Compound Database: Showing structure for CDB005854 (Methoxynaphthold)

10997535
  -OEChem-12282221563D

23 24  0     0  0  0  0  0  0999 V2000
   -3.0074   -0.4789   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -2.2715    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.4724   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.0321    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -1.3643   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    1.3378    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.8895   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    0.5090   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    2.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -2.4425   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    2.4473   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    2.0953    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -1.5895   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.8493   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -2.7583    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929   -0.0228   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113    1.1180   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    1.1174    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10997535

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.45
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 3 4 5 6 7 10 rings
6 3 4 8 9 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
00A7CF1F00000003

> <PUBCHEM_MMFF94_ENERGY>
49.5223

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411421696048082169
10608611 8 18409725175102408205
10967382 1 18410573980888164838
11132069 177 18342450448023248658
11471102 20 18410288099422844621
12032990 46 18409737252676700811
12382932 28 18340485685416835922
12423570 1 12180106718344629368
13380535 76 18412262852329124126
13897977 150 18267580397810228648
14144814 61 18411420596235845672
14325111 11 18410573981036085249
14911166 2 18411424998941217158
14993402 34 18412265034187977581
15536298 74 18272088284078431816
15775835 57 18412267254596496148
16945 1 18410575102138470628
17844478 74 17967536761597991981
18186145 218 18411420575024811781
193761 8 17762337311466179713
20201158 50 18410293601186240898
20510252 161 18201156546834604976
20588541 1 18411984680181880790
20645476 183 17823437048152231862
20645477 70 18339357466475930575
21267235 1 18410865347143214983
21501502 16 18265892656109335086
2334 1 17834395996531308872
23402539 116 18271232863699622110
23402655 69 18341887468511751053
23463225 33 18408604734167180772
23552423 10 18117278262368551668
23559900 14 18270688692483240924
2748010 2 18193835942571390428
5084963 1 18129941174323683130
528886 8 18411695525935572306
53812653 166 18271239534058405728
63268167 104 18413110571588609281
69090 78 18342451556293817455
7364860 26 18272088275863082590
8809292 202 18261116296126045850

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.33
1.88
0.6
2.1
0.22
0
-0.2
0
-0.18
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.025

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005854 (Methoxynaphthold)

Structure for CDB005854 (Methoxynaphthold)