Cannabis Compound Database: Showing structure for CDB005580 (3-amino-6-butyl-pyridine)

13860731
  -OEChem-12282221213D

28 28  0     0  0  0  0  0  0999 V2000
    1.1741   -1.1510   -0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -0.1707    0.7405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.0636    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.0348   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.1195   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -0.0468    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.0735   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -0.1147    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.2586   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.1811    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.0611    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.1867    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.9289    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -0.8276    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.9346   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.8282   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    1.0209   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -0.7277   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    0.8278    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -0.9342    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608   -0.9986   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -0.1709    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573    0.7731   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.2211   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    2.0945    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -2.1842    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.6604    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -1.0813    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  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  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13860731

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
32
26
16
11
30
4
20
27
31
2
6
5
24
28
8
7
12
3
22
9
17
21
19
25
14
13
10
15
23
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 -0.15
11 0.1
12 0.16
2 -0.9
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
5 0.14
7 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 1 7 9 10 11 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>
4

> <PUBCHEM_CONFORMER_ID>
00D37F7B00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9989

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18060140946340087289
114248 4 10375869675977531801
12251169 10 18412825798098023247
14123238 8 18410576193355439531
14252887 29 18410014295384442010
17834072 33 8430309130968973513
19050596 39 18272088335786799031
20279233 1 17967538969485449787
20645477 70 18337667517125293815
20871998 22 18267869385069654326
21119208 17 10953460730291834595
21256008 61 12396300357083119150
22485316 2 16298105401998740107
23402539 116 18411411818214177837
26918003 58 18334295375197415785
4047638 21 14548738417367930836
42 15 18187086152747811801
69090 78 18335420197120695163

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
9.89
1.08
0.86
11.16
0.05
0.03
-0.75
-3.14
-0.91
0.04
0.14
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.699

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005580 (3-amino-6-butyl-pyridine)

Structure for CDB005580 (3-amino-6-butyl-pyridine)