Cannabis Compound Database: Showing structure for CDB005432 (n-Butylpyrazole)

142906
  -OEChem-12282220553D

21 21  0     0  0  0  0  0  0999 V2000
    0.8237   -0.0345    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.1313    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.0307   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -0.0335    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.0183    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    0.0249   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -1.1333    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.6530   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.7471   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -0.9126   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.8469   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.9227    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    0.8485    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -0.9112    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    0.8532    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593    0.0316   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.9250   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -0.8490   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -2.1399    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -1.2330   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    1.5033   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142906

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
14
13
2
10
9
12
8
15
4
6
3
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
19 0.15
2 -0.71
20 0.15
21 0.15
4 0.26
7 -0.3
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 2 7 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>
00022E3A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.4564

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8790887376301728095
12897270 3 18335422374199180483
12932764 1 17531242864137028851
14325111 11 18335422378689404595
14390081 3 17095518487839850325
20201158 50 18334579022873956419
20645477 70 18337107869875232775
20711983 171 18059017181549371021
23402655 69 18410853240057610845
3248919 1 18413109455023673931

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
6.14
0.98
0.82
5.2
0
0.02
-0.05
-1.62
-0.71
-0.03
0.25
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.106

> <PUBCHEM_SHAPE_VOLUME>
107.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005432 (n-Butylpyrazole)

Structure for CDB005432 (n-Butylpyrazole)