Cannabis Compound Database: Showing structure for CDB005604 (2-butylquinoline)

459597
  -OEChem-12282221253D

29 30  0     0  0  0  0  0  0999 V2000
   -0.0345   -0.6536   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -0.1218    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    0.2410   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910   -0.3627   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.4404   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    0.7331    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.5122   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    1.6982   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -0.7609    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.8408    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.8444    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -1.6123   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.2723    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -1.5021    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    0.6826    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.0221    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    1.1415   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.5607   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.5450   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -1.1553   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    2.5526   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521    0.0238    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839   -1.6852    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847   -0.9267    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.8210    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.8024    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.5868   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -0.1826    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.3786    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  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 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
459597

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
7
9
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
5 0.17
7 0.31
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 5 6 7 8 10 rings
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0007034D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4381

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18412536626339581572
11543360 7 15936417727484066758
11796584 16 16951112981186176659
12032990 46 18337952294662322854
12251169 10 18201719574329065127
13140716 1 18125146389183784640
13675066 3 18342171168218165137
14252887 29 18272375243422684302
15375462 189 18271799125051813738
15885798 251 18334580131492593857
16945 1 18271225180604645980
17844478 74 18334287639434119860
18785283 64 18044376264538478220
200 152 18059280025274151413
20432913 95 18409172121328305851
20645477 70 18270102531766591895
20724930 31 18113620092577596315
20871998 22 18200319801184276102
21267235 1 18412549778104545694
212847 35 11887677273169107210
21501925 9 18410571777675553981
23402539 116 14490464266667674903
23557571 272 16950274100884718148
25610 137 18410290290030355804
26918003 58 18410012152728290635
2748010 2 18054774110311430508
276578 36 14979958055702587828
33824 294 18408601457181389970
42 15 18411140234246371809
4990 188 12035448320158786657
5104073 3 18269264661140936264
83771 10 18408040693376423405

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
8.93
1.63
0.85
10.76
0.25
-0.03
-3.58
-2.77
-1.08
-0.03
0.47
-0.04
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.791

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005604 (2-butylquinoline)

Structure for CDB005604 (2-butylquinoline)