Cannabis Compound Database: Showing structure for CDB005491 (4-(2-Aminoethyl)pyridine)

83275
  -OEChem-12282221063D

19 19  0     0  0  0  0  0  0999 V2000
   -3.8220   -0.0117    0.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -0.0053    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.0079   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.0032   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.0099    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.2037   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.2015   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    1.1456    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.1518    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.8823   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -0.8660   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    0.8986    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -0.8614    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    2.1614   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.1560   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -0.8342   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.7923   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    2.0537    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -2.0635    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  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
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83275

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
5

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 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>
1

> <PUBCHEM_CONFORMER_ID>
0001454B00000001

> <PUBCHEM_MMFF94_ENERGY>
14.6204

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410012134736031389
10857977 72 17603583053911239197
14325111 11 18412263977831718445
20201158 50 18186803560805505755
20871998 22 17983299227213528422
21040471 1 18195241346344399652
23235685 24 18410570729840696808
2748010 2 18051677855465607110
29004967 10 18260546701747044832

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.47
1.25
0.73
3.87
0
-0.03
0.01
0.85
-0.81
-0.01
0.15
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.868

> <PUBCHEM_SHAPE_VOLUME>
100.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005491 (4-(2-Aminoethyl)pyridine)

Structure for CDB005491 (4-(2-Aminoethyl)pyridine)