Cannabis Compound Database: Showing structure for CDB005512 (2-(2-aminoethyl)pyriidine)

20407055
  -OEChem-12282221103D

18 18  0     0  0  0  0  0  0999 V2000
    3.7623   -0.0115   -0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    1.2061    0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -1.2036    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.0085    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    0.0097   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0034    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    1.1645   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.1713   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -0.0059   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    0.8882    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.8695    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.8976   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.8659   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.8138    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.0498   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    2.1306   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -2.1407   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -0.0097   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20407055

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.99
14 0.36
15 0.36
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.14
5 0.27
6 0.48
7 0.16
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
3 2 3 6 cation
6 2 3 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>
0137630F00000001

> <PUBCHEM_MMFF94_ENERGY>
11.5088

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411978057358264722
12897270 3 18411699898196390342
13024252 1 17603308163209064147
14325111 11 18408885096974065664
16714656 1 18410573989704887793
20201158 50 17917996061911375150
20645464 45 17844787321974642242
21040471 1 18267009562586703553
21293036 1 18335976532523339197
23235685 24 18410570648246848229
23552423 10 18189049961607714944
29004967 10 16343984714853107754
369184 2 18411698789883844354

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.55
1.18
0.72
3.8
0
-0.01
0.01
0.85
-0.76
-0.01
0.14
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.038

> <PUBCHEM_SHAPE_VOLUME>
98.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005512 (2-(2-aminoethyl)pyriidine)

Structure for CDB005512 (2-(2-aminoethyl)pyriidine)