Cannabis Compound Database: Showing structure for CDB005710 (2-Methylamino-1,7-naphthyridine)

89777744
  -OEChem-12282221413D

21 22  0     0  0  0  0  0  0999 V2000
    0.8972   -0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -0.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.8072   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -0.5085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    1.8582   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    1.0362    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -1.5190   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -0.0599    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.3337    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    2.8933   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    2.3988   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    2.0410    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -2.5621   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    0.7609    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    0.0663    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -1.8881   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.8850    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -1.2993   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89777744

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.62
10 0.16
11 0.16
12 0.37
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.15
2 -0.87
3 -0.62
5 0.31
6 0.41
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
3 1 2 6 cation
6 1 4 5 6 7 8 rings
6 3 4 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0559E65000000001

> <PUBCHEM_MMFF94_ENERGY>
41.7851

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409166601904829800
10465860 71 18267608882518327804
11769659 78 18341608256470985198
12032990 46 18410298007748937514
13690532 89 18410853252905472271
14128692 85 18409452522030474756
14325111 11 18410856572619870848
14911166 2 18336819806449851637
16945 1 18410855456023267461
193761 8 17834114530023148550
20201158 50 18413388717770571063
20871998 184 18201998789952570214
21501502 16 18339646766561138501
21501925 9 18339631351981308192
23402539 116 18130779019970832493
23402655 69 18123450710890484085
23463225 33 18409450258835800406
23552423 10 18189617331050926341
23559900 14 18268987606128807370
2748010 2 18338230591178825973
369184 2 14764631897594945013
5084963 1 18342739658452421761
528886 8 18411412878453934313
7364860 26 18197498635095134360
8809292 202 18261116304584124651

> <PUBCHEM_SHAPE_MULTIPOLES>
232.01
5.05
1.83
0.6
2.26
0.23
0
-1.89
0
0
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.265

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005710 (2-Methylamino-1,7-naphthyridine)

Structure for CDB005710 (2-Methylamino-1,7-naphthyridine)