Cannabis Compound Database: Showing structure for CDB005490 (2-(2-Aminoethyl)pyridine)

75919
  -OEChem-12282221053D

19 19  0     0  0  0  0  0  0999 V2000
   -0.5550   -1.1998    0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    0.0017   -0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    0.0138    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.0104    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.0245   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.2165    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    1.1782   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.0478   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.1973   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    0.8754    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.8770    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.9171   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -0.8429   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    2.1681    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    2.1018   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -0.8240    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.8023    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.1017   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -2.1784   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75919

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
5
11
2
8
9
10
6
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
14 0.15
15 0.15
16 0.36
17 0.36
18 0.15
19 0.15
2 -0.99
3 0.14
4 0.17
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 1 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001288F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5427

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412541003021954514
12897270 3 18411981373162564476
13024252 1 17603589638180467579
14325111 11 18409167671430801064
16714656 1 18410573985415227721
20201158 50 17917996061900806158
20645464 45 17844786218162733450
20653085 51 17968108486032487988
21040471 1 18267009558286493993
21293036 1 18408315601527467245
23235685 24 18410852123239422101
23552423 10 18189049961597184928
2748010 2 18049707818375610291
29004967 10 16343984714826701522
369184 2 18411417310596348624

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.54
1.23
0.73
3.91
0.01
0.01
-0.05
-0.86
-0.79
0.01
0.14
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.269

> <PUBCHEM_SHAPE_VOLUME>
101.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005490 (2-(2-Aminoethyl)pyridine)

Structure for CDB005490 (2-(2-Aminoethyl)pyridine)