Cannabis Compound Database: Showing structure for CDB006049 (3-Methyl-5-triazolo(4,3-a)pyrazine)

584092
  -OEChem-12282222243D

16 17  0     0  0  0  0  0  0999 V2000
    0.2354    0.4077    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.9863    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -1.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -0.1027   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -0.8738    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.4679    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    1.4448   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.0994   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    1.1831    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.4766    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    2.0644   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    2.0648    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.1081   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -2.1328   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    1.9874    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
584092

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.33
10 0.02
11 0.15
15 0.06
16 0.15
2 -0.34
3 -0.34
4 -0.62
5 0.01
6 0.1
7 -0.18
8 0.18
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0008E99C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.8118

> <PUBCHEM_FEATURE_SELFOVERLAP>
27.975

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410856576835639077
14325111 11 18410856598653496676
16945 1 18266740169025896807
18185500 45 18411417349451566359
19973954 147 18339081488550774424
21040471 1 18338516442890520576
23552423 10 18334859381111671286
241688 4 16899338941201961763
2748010 2 18410295817310114583
29004967 10 18261118507959914961
369184 2 16153977053800425160
5084963 1 18200872876986674234

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
3.23
1.77
0.58
0.33
0.06
0
-0.75
0
0.16
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.876

> <PUBCHEM_SHAPE_VOLUME>
103.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006049 (3-Methyl-5-triazolo(4,3-a)pyrazine)

Structure for CDB006049 (3-Methyl-5-triazolo(4,3-a)pyrazine)