Cannabis Compound Database: Showing structure for CDB005955 (4-(Aminomethyl)pyridine)

77317
  -OEChem-10201904173D

16 16  0     0  0  0  0  0  0999 V2000
   -2.8188    0.0004   -0.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.0002   -0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -0.0003    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -0.0003    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    1.2024    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.2027    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.1489   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -1.1486   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.8709    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    0.8796    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    2.1588    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -2.1590    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    2.0588   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -2.0584   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    0.0065   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -0.8691   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77317

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.99
11 0.15
12 0.15
13 0.15
14 0.15
15 0.36
16 0.36
2 -0.62
3 -0.14
4 0.41
5 -0.15
6 -0.15
7 0.16
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00012E0500000001

> <PUBCHEM_MMFF94_ENERGY>
15.8578

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18343303626165399011
21040471 1 18194125341820686896
23552423 10 18118980087193388318
29004967 10 18335430049105278611

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.06
1.33
0.7
1.56
0
0
0
-0.5
-0.56
0.02
0.22
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.723

> <PUBCHEM_SHAPE_VOLUME>
88.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005955 (4-(Aminomethyl)pyridine)

Structure for CDB005955 (4-(Aminomethyl)pyridine)