Cannabis Compound Database: Showing structure for CDB005563 (ethyldiaminopyridine)

23049393
  -OEChem-12282221183D

21 21  0     0  0  0  0  0  0999 V2000
    1.8488    0.9676    0.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.0806   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.3238    0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    0.2717   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -0.0698   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.7189   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.6099   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.3220    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -0.2363    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    1.9024    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.7341   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.9588   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    2.4098   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -1.0531    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -0.4630    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.6779    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.9305    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -2.3748   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -2.7907   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.1963    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -0.9957    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23049393

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
13 0.15
17 0.15
18 0.4
19 0.4
2 -0.9
20 0.4
21 0.4
3 -0.9
4 -0.14
5 0.14
6 0.1
7 -0.15
8 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
1 3 donor
1 9 hydrophobe
3 1 3 8 cation
6 1 4 6 7 8 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>
4

> <PUBCHEM_CONFORMER_ID>
015FB4B100000001

> <PUBCHEM_MMFF94_ENERGY>
41.338

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411985754187507403
12423570 1 12030633653150868975
16945 1 18337946921463362012
193761 8 17906450283455046406
21040471 1 18195244657342399589
23552423 10 17829617154093884742
241688 4 18194399992052341816
2748010 2 18266165159015636420
29004967 10 18333732433412169593
5084963 1 18059562586128475243
528862 383 18262796388289231385

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.3
1.91
0.71
1.5
0.06
-0.03
-0.6
-0.67
-0.77
0.06
0.28
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.817

> <PUBCHEM_SHAPE_VOLUME>
108.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005563 (ethyldiaminopyridine)

Structure for CDB005563 (ethyldiaminopyridine)