Cannabis Compound Database: Showing structure for CDB005997 (2-Amino-4-butylpyridine)

10820723
  -OEChem-12282222143D

25 25  0     0  0  0  0  0  0999 V2000
   -2.7871   -0.4706    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.8796    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.0389    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -0.2158   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    0.1633   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -0.3049   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.4569    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.8403   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.5313   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    0.7046    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.5609    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -0.7770    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.9584    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.1422   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    0.5834   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -0.7652   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    0.9673   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -0.3431    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    1.3983    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    0.5402    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    1.8062   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -2.4411   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -2.4932    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.7766    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    2.7663    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10820723

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 0.41
11 0.16
2 -0.9
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
4 0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 7 hydrophobe
3 1 2 10 cation
6 1 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00A51C7300000001

> <PUBCHEM_MMFF94_ENERGY>
24.626

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18272369750370541680
12251169 10 18334015016595814172
124424 183 18060133220216109170
12897270 3 9439406813353743726
12932764 1 17703790349239331094
13024252 1 13479125796543690127
14325111 11 18411140203833545142
14577589 140 12901545754066416705
15219456 202 18130233666150237382
15775835 57 18261112933023916472
16945 1 18336564792798423367
18186145 218 16200439095903004364
20645464 45 18201725054353958926
20871998 184 18270689786766172879
21040471 1 18191323593246639607
23402539 116 18340197583743684423
23403322 49 11242236438816094800
23500284 214 18200882781292314609
2748010 2 18119550747014006847
3086196 2 18264205979370881523
369184 2 18343585148429058407
6333449 129 18413388739477314711
75552 356 18335423495048494718
90316 7 17822003186358682804

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
6.75
1.47
0.83
7.84
0.01
-0.04
1.8
1.85
-1.63
0.11
0.36
-0.02
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.477

> <PUBCHEM_SHAPE_VOLUME>
126.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005997 (2-Amino-4-butylpyridine)

Structure for CDB005997 (2-Amino-4-butylpyridine)