Cannabis Compound Database: Showing structure for CDB006097 (4-Butyl-2-methoxyphenol )

3017158
  -OEChem-12282222313D

29 29  0     0  0  0  0  0  0999 V2000
   -2.5870   -1.4987   -0.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.8884    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.3714   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.1487    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.5059   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -0.2466   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -0.5684   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.7022    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.7242    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.4435   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    1.8271    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.7542    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -2.4191    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -0.3004   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    1.3440   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -1.1345    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    0.5189    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -0.9390   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.7328   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -1.5031   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    2.5426    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -1.7156    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -0.0334    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -0.7885    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    2.7656    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    1.7827    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -1.9146    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -2.8896    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -3.1970    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3017158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
17
16
14
22
3
21
12
15
23
6
11
19
8
18
10
2
4
5
7
20
9
13
24
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 -0.15
12 0.08
13 0.28
2 -0.53
20 0.15
21 0.15
25 0.15
26 0.45
3 0.14
5 -0.14
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 5 7 8 10 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>
002E09C600000001

> <PUBCHEM_MMFF94_ENERGY>
33.6478

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18271810090398719636
11357001 24 18411143532512262473
11769659 78 18187645872474460950
12251169 10 18341051830915901216
12824470 246 17895187869729656922
13024252 1 15357704050280913061
13214271 11 18060133241406265180
13380535 76 18271813367675038063
14123260 362 12175329358134561282
15375462 189 18040714753800225090
16945 1 18269573683864160213
18186145 218 12396297067333336598
19050596 39 18410572886367882128
19422 9 18261115209746862918
20281475 54 18187644691996809934
20510252 161 17915182308234257800
20645464 45 17418374670951127908
20828058 44 18412540994996489746
20871998 184 18131636689899402719
21339142 126 17968090868087300004
21501502 16 18268157637315094157
21650355 55 18412259536645961736
232386 152 18410301345017414252
23402539 116 18271799091357084261
23559900 14 18129678391772509126
2748010 2 18128822030812256557
3086196 2 18342172284693169922
5493415 88 18267583683449348833
57265010 4 18202001001844819040
5902787 121 18410857702507480112
75552 356 18413390933973481364

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.52
1.92
0.9
9.84
0.51
0.01
2.88
-2.2
-2.12
-0.37
0.27
0.06
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.894

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006097 (4-Butyl-2-methoxyphenol )

Structure for CDB006097 (4-Butyl-2-methoxyphenol )