Cannabis Compound Database: Showing structure for CDB005551 (2-Methyl-1,5-naphthyridine)

589033
  -OEChem-12282221163D

19 20  0     0  0  0  0  0  0999 V2000
   -1.0576    1.0929   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -1.2468    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    0.6109   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    0.2065   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -1.6356   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -1.1596   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    1.4817   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.7695    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    1.0057    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -0.3604    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -2.7108    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    2.5568   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    1.8643   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    0.4424   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    0.4433    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.6846    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.7953    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589033

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.62
3 0.31
4 0.31
5 0.17
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 7 rings
6 2 3 4 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0008FCE900000001

> <PUBCHEM_MMFF94_ENERGY>
30.5986

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18338511941975940533
13380535 76 18411415124484700007
14325111 11 18410855481808895489
15775835 57 18408327700107623932
16945 1 18410575058924943142
17844478 74 17968106317374605801
193761 8 17834394905646506469
19973954 147 18337956821325763588
20201158 50 18412825759327422358
21040471 1 18338799030110793088
21501502 16 18338232785870093478
23235685 24 18411412908302505353
23402655 69 18341881962680188821
23463225 33 18335416833849767170
23552423 10 18189334735261811726
23559900 14 18342748429788490308
241688 4 17260194293819980362
2748010 2 18338800142428227583
369184 2 18340486758952989771
5084963 1 18201717319086073905
528886 8 18411132541353328809
53812653 166 18342734152315066816
63268167 104 18411704265956662409

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.37
1.65
0.6
1.03
0.2
0
-0.94
0
-0.05
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.141

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005551 (2-Methyl-1,5-naphthyridine)

Structure for CDB005551 (2-Methyl-1,5-naphthyridine)