Cannabis Compound Database: Showing structure for CDB006118 (4-Butylquinoline)

14641784
  -OEChem-12282222343D

29 30  0     0  0  0  0  0  0999 V2000
   -2.1182    1.6989    0.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.2854   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.0415    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.7444   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   -0.4721   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.1483   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    0.3791    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    2.1049   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -0.7586    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.5314   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    2.5268    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.5082    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -2.3960   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -1.8833    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.5550   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.0836   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.8392    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.8368    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.3701   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.3151   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    2.8228   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -1.5631    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    0.1312    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -1.0664    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.9802   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    3.5784    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -0.1318    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -3.4645   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -2.5507    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  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  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  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 13  1  0  0  0  0
 10 25  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>
14641784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
5
6
7
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 -0.15
14 -0.15
2 0.14
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 -0.14
7 0.31
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 4 6 7 8 11 rings
6 6 7 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00DF6A7800000002

> <PUBCHEM_MMFF94_ENERGY>
33.9014

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343028752490014798
11357001 24 18409166588851135792
12553582 1 18196101147031150430
13024252 1 14996289076277530901
13140716 1 18268721674121594721
14420673 8 17833829366567401626
15042514 8 18409174277064206683
15375462 189 18046363077780463818
16945 1 18341349845895779197
17780758 139 18119787146741606170
17804303 29 18343026601070082634
18186145 218 12179845000765794846
19049666 15 17701269018763417910
193761 8 17762349011442267359
19422 9 18186525397612388518
20510252 161 18201159832494862960
20871998 184 18272934916452981790
21650355 55 18411414003740906944
22959321 94 18407755945967170042
2297311 6 18271539641183222358
232386 152 18337116768936226358
2334 1 17908714173807255407
23402539 116 18272360967457457135
23419403 2 17487027172320743489
23463225 33 18337115660781929310
23552423 10 17545048559773828341
23559900 14 18127988420999783358
257057 1 18053657259557691647
2748010 2 18125166180482729293
3086196 2 18411975867199100824
43471831 8 18263083210659039858
5706482 22 18268425737594443673
58807428 26 18122638158089125115
7364860 26 17765721603898430805
77492 1 17822025198250132332
81228 2 18340222811711544229
90316 7 18335703806353351376

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.39
2.53
0.81
9.42
0.61
0
-3.14
1.85
-2
0.03
0.35
-0.04
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.591

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006118 (4-Butylquinoline)

Structure for CDB006118 (4-Butylquinoline)