Cannabis Compound Database: Showing structure for CDB005511 (methylaminomethylpyrazine)

16762521
  -OEChem-12282221103D

18 18  0     0  0  0  0  0  0999 V2000
   -2.3243    0.0210   -0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.2131    0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.1931   -0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -0.0027    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.0136    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    1.1682    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.0417   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.1882   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.0064   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.8926    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    0.8620    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.8030   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    2.1376    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.9333    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.8511    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    0.0681   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -2.1515   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.0127   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16762521

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
9
3
8
5
2
12
7
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.9
12 0.36
13 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.41
5 0.17
6 0.16
7 0.27
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
1 3 acceptor
6 2 3 5 6 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00FFC69900000001

> <PUBCHEM_MMFF94_ENERGY>
19.0722

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16487253274765017833
12897270 3 18409448094135249541
12932764 1 17531240648002508267
14325111 11 18409449223801280113
14390081 3 17894908525457294165
21040471 1 18194124242530559736
21293036 1 18409739469080110478
23402655 69 18411411787928036165
23552333 60 18201719531047037498
29004967 10 18335991899736969690

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.7
1.19
0.7
4.25
0.01
-0.03
-0.07
0.82
-0.76
-0.01
0.13
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.768

> <PUBCHEM_SHAPE_VOLUME>
100.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005511 (methylaminomethylpyrazine)

Structure for CDB005511 (methylaminomethylpyrazine)