Cannabis Compound Database: Showing structure for CDB005493 (4-(Ethylaminomethyl)pyridine)

96681
  -OEChem-12282221063D

22 22  0     0  0  0  0  0  0999 V2000
   -1.9269   -0.0124   -0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.0137   -0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -0.0203    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -0.0087    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -0.0123    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.0300   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.1995    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.2056    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    1.1568   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -1.1406   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.9004    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    0.8497    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.8275   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.9095    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    0.8613    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    0.9292   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -0.8442   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    0.0380   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    2.1517    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -2.1659    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    2.0713   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -2.0457   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.16
13 0.36
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 0.41
4 -0.14
5 0.27
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000179A900000001

> <PUBCHEM_MMFF94_ENERGY>
14.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408887347426211025
14325111 11 18408888468523438627
14993402 34 18060707190712766342
15477762 27 18343302560971389647
18186145 218 18113622257457326499
20201158 50 18334298651672133891
20281407 28 13758082904406061333
20606313 2 18334857237975842148
20645477 70 18338233769876981983
21119208 17 18272087193209388965
23402539 116 17240755215961310046
23402655 69 18411416190063792621

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
6.33
1.18
0.83
6.84
0
-0.02
0.04
1.91
-1.01
0.02
0.32
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.605

> <PUBCHEM_SHAPE_VOLUME>
115.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005493 (4-(Ethylaminomethyl)pyridine)

Structure for CDB005493 (4-(Ethylaminomethyl)pyridine)