Cannabis Compound Database: Showing structure for CDB005492 (2-(Ethylamino)pyridine)

11804745
  -OEChem-12282221063D

19 19  0     0  0  0  0  0  0999 V2000
    1.4302   -0.5239   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -1.3124   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.5162   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.2654   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.0776    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.0617   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    1.3315    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.2810    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -1.0111    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.1398   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    1.1559    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.4987   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -0.6942    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.7110   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.7160    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.9038   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    2.3584    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.4678    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.8656    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  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>
11804745

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.87
12 0.4
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.37
4 0.41
6 -0.15
7 -0.15
8 -0.15
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>
2

> <PUBCHEM_CONFORMER_ID>
00B4204900000001

> <PUBCHEM_MMFF94_ENERGY>
24.555

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340196496425757960
11062470 55 14490190505314908692
12897270 3 18412261740000821972
12932764 1 17385714799292903780
13024252 1 15791733001201713137
14325111 11 18410856538592285952
14390081 3 18343017783354699880
15310529 11 14907907028632757652
16714656 1 18411136943916379117
20645464 45 18059861644601010574
20871998 184 18201443643934003503
21040471 1 18266459802419812837
23235685 24 18340763754447745641
23402655 69 18123450719591123541
23552423 10 18115869779172491356
29004967 10 16415484852116363854
369184 2 18408319982019582096
6333449 129 18342736321141448373

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.93
1.28
0.6
4.61
0.04
0
0.02
0.02
-0.69
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.385

> <PUBCHEM_SHAPE_VOLUME>
101.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005492 (2-(Ethylamino)pyridine)

Structure for CDB005492 (2-(Ethylamino)pyridine)