Cannabis Compound Database: Showing structure for CDB005581 (4-amino-5-butyl-pyridine)

130279260
  -OEChem-12282221213D

29 29  0     0  0  0  0  0  0999 V2000
   -2.9055   -1.4941   -0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.0799   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.1726    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.2401    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.0335   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -0.2262    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.9565    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -0.1633   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -1.4145    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    0.9154   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    2.2763    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.3240   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.8768   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -0.8592   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    0.6134    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -1.1355    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    0.5262    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -1.1905    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    0.9392   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.8044   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -1.1402    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -0.0593   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    0.6123    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.3717    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    1.8160   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    2.3879    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    2.4177   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    3.1008    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.4104   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130279260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
26
22
7
25
2
27
15
23
19
9
11
21
14
5
24
3
18
4
13
10
17
16
6
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 -0.15
11 0.14
12 0.16
24 0.15
25 0.15
29 0.15
4 0.14
6 -0.14
7 -0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
4 2 3 4 5 hydrophobe
6 1 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
8

> <PUBCHEM_CONFORMER_ID>
07C3E75C00000001

> <PUBCHEM_MMFF94_ENERGY>
19.8205

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 13984658161687755138
124424 183 12829489259825011470
13024252 1 17458068162095697747
14911166 2 18409718574396589789
15775835 57 17603865559506066676
17134986 127 17328020967188462557
17870717 6 18200328640749301846
187816 3 18259982686779007611
19422 9 12535338030521304192
1986462 14 18342179947204878950
200 152 18334574663772158390
20300324 65 18410013238933146484
20645476 183 17749383784786338507
20645477 56 18339083679015990776
20871999 31 18336816546775252925
21061003 4 16702301269210214042
21119208 17 18187364333236712726
23380061 127 18410854339632379476
23402539 116 18411694374704969612
23557571 272 18201726128391415812
23559900 14 18341607110569123272
2748010 2 18048015661643768569
4175511 318 18261106357407822575
449060 50 7997971280376094842
528716 315 18408042918085125611
573450 72 18262226725982382850

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
8.32
1.54
0.81
12.06
0.56
0.03
-1.07
-2.09
-1.51
0.08
0.11
-0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.689

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005581 (4-amino-5-butyl-pyridine)

Structure for CDB005581 (4-amino-5-butyl-pyridine)