Cannabis Compound Database: Showing structure for CDB005418 (1-ethyl-3-methylpyrazole)

12002774
  -OEChem-12282220533D

18 18  0     0  0  0  0  0  0999 V2000
   -0.6374   -0.1283   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    0.8481   -0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    0.1937   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.1932    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.3683   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.1906    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    0.5183    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.9340    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    1.0419   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.6642   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -2.2514    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.9557    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.3289    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    0.7565    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    1.3779    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    1.4389   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.6898    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    0.2651    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12002774

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
11 0.15
12 0.15
2 -0.71
3 0.26
4 0.11
5 -0.3
6 -0.15
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00B725D600000001

> <PUBCHEM_MMFF94_ENERGY>
1.9698

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313110765060862361
14325111 11 18411136960874695725
14390081 3 18060414746199950385
20096714 4 18411132558649352870
20653085 51 17131284574219881592
21040471 1 18337669814642243782
23235685 24 18410009961540796776
29004967 10 17822295643349945361

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.65
1.27
0.72
0.98
0.35
0.03
-1.42
0.55
-0.43
0.06
0.25
-0.04
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.391

> <PUBCHEM_SHAPE_VOLUME>
94.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005418 (1-ethyl-3-methylpyrazole)

Structure for CDB005418 (1-ethyl-3-methylpyrazole)