Cannabis Compound Database: Showing structure for CDB005974 (N-Methoxypyridin-4-amine)

22899280
  -OEChem-12282222103D

17 17  0     0  0  0  0  0  0999 V2000
   -2.3912   -0.4802    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.5384    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -0.2952   -0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.2589    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    1.2993    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.0581    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.9721   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -1.2797   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    0.0445   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    2.3379    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -1.9043    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    1.4826    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    1.7466   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -2.2886   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -0.7601   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    0.3954   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    0.8528    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
22899280

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.26
10 0.15
11 0.15
12 0.4
13 0.15
14 0.15
2 -0.52
3 -0.62
4 0.1
5 -0.15
6 -0.15
7 0.16
8 0.16
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 3 4 5 6 7 8 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>
015D6A5000000001

> <PUBCHEM_MMFF94_ENERGY>
27.3398

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17095242518684087605
12897270 3 18408886239351022421
12932764 1 17632290198985586777
14325111 11 18410292557725387809
20201158 50 18335421248944402123
20645477 70 18410851024202925039
20871998 22 17983580706490474614
21040471 1 18194684997729364432
23402655 69 18340195320369778989
23552423 10 18189907404752636582
29004967 10 18408608041349930200

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
4.54
1.3
0.6
4.31
0.03
-0.01
0.08
-0.27
-0.71
0
0.02
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.781

> <PUBCHEM_SHAPE_VOLUME>
98.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005974 (N-Methoxypyridin-4-amine)

Structure for CDB005974 (N-Methoxypyridin-4-amine)