Cannabis Compound Database: Showing structure for CDB005427 (4-Butylpyridine )

138459
  -OEChem-12282220553D

23 23  0     0  0  0  0  0  0999 V2000
   -3.0977    0.0235    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -0.0246    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -0.0351   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -0.0091   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.0145   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.0423    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -1.2075   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    1.1972   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -1.1348    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    1.1624    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -0.9049    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.8559    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.9214   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.8286   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.9039   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    0.8604   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -0.8293    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.9444    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.0510    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -2.1684   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    2.1442   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -2.0364    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.0802    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  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
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
20 0.15
21 0.15
22 0.15
23 0.15
3 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00021CDB00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3812

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342179994127837189
12251169 10 18409730677266328500
12932764 1 17632854235597324254
13024252 1 14417851428127047461
14325111 11 18412827954261270078
15219456 202 17916875616512823742
20645464 45 17989210338788307063
20871998 184 18200882884514168959
21119208 17 10735878374345095096
22485316 2 15357694202062996816
23402539 116 18271798030584123005
3248919 1 18408603665063189846
369184 2 18342176661254275599
75552 356 18408888451027071231

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.47
1.18
0.84
6.75
0.01
-0.03
0.07
1.93
-1.01
0.02
0.31
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.847

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005427 (4-Butylpyridine )

Structure for CDB005427 (4-Butylpyridine )