Cannabis Compound Database: Showing structure for CDB005365 (butylpyrazine)

528050
  -OEChem-12282220463D

22 22  0     0  0  0  0  0  0999 V2000
   -1.0643    1.2118   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -1.1894    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.0367    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.0060   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -0.0173   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    0.0104   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.0072    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.1692   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.1915    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.0121    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.9343    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    0.8260    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -0.8671   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    0.8884   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.8953   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.8697   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -0.8968    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.8778    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    0.0051    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -2.1379   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    2.1566    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.0033    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
528050

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
20 0.15
21 0.15
22 0.15
4 0.14
6 0.17
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
6 1 2 6 8 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>
2

> <PUBCHEM_CONFORMER_ID>
00080EB200000001

> <PUBCHEM_MMFF94_ENERGY>
15.7368

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342742944060153001
12932764 1 17530960281132602388
13024252 1 14562529566166880629
14325111 11 18341334414009732278
15219456 202 17917439665977859838
20645464 45 17917715690408826639
20871998 184 18201727309449582191
21119208 17 10592044661224837890
22485316 2 15430034370583988440
23402539 116 18272079501276441861
3248919 1 18409448089977471574
369184 2 18412826876134762463
75552 356 18408888451053477463

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
6.5
1.12
0.84
6.39
0
0.03
-0.19
-1.95
-0.93
-0.02
0.31
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.533

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005365 (butylpyrazine)

Structure for CDB005365 (butylpyrazine)