Cannabis Compound Database: Showing structure for CDB005549 (2-Methyl-1,8-naphthyridine)

74073
  -OEChem-12282221153D

19 20  0     0  0  0  0  0  0999 V2000
   -1.0321   -1.0790    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.4783    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.6102    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.2032    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.6595    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    1.1663    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.2361   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -0.7911   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.3319   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -1.0065   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    2.7352   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    2.3016   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -0.4721    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -0.4765   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -1.8854    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    0.6633   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -1.7681   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  6  1  0  0  0  0
  3  8  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>
74073

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
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
4 0.62
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>
0001215900000001

> <PUBCHEM_MMFF94_ENERGY>
32.4524

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127048106059553
11206711 2 18335985276723514597
11471102 20 18410288134067302685
12032990 46 18409737282783799819
12897270 3 18409729555931691701
12932764 1 17346589785713823316
14128692 85 18412268311211146580
14325111 11 18410855451543781280
16945 1 18410574019569302724
17844478 74 18113626689874255257
193761 8 17834395622869128131
19973954 147 18339362955043052020
20201158 50 18335419084233360171
21040471 1 18410575076421407872
21501502 16 18338238154579245952
23402655 69 18267848512066958661
23463225 33 18408604746983439424
23552423 10 18261115136326217350
23559900 14 17406273232077644318
241688 4 18263364694119819856
2748010 2 18339078168540950876
369184 2 18341611494939597377
5084963 1 18342457032255683680
528886 8 18339637953187897010

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.4
1.64
0.6
1.06
0.2
0
-0.91
0
-0.07
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.627

> <PUBCHEM_SHAPE_VOLUME>
117.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005549 (2-Methyl-1,8-naphthyridine)

Structure for CDB005549 (2-Methyl-1,8-naphthyridine)