Cannabis Compound Database: Showing structure for CDB005934 (2-Sec-butylpyridine)

238302
  -OEChem-12282222073D

23 23  0     1  0  0  0  0  0999 V2000
   -0.4558   -0.5463   -0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -0.4064    0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3686    0.3858   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.1837    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.9014    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    1.8955   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.3591    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.5501    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.3460   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.1933   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0741    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.0995   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.1310   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -2.3128   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.0738    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -2.4715    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    2.4070   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.2238   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    2.2177    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    0.6346    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    0.9762    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -0.6405   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    0.3332   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
238302

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
10
14
20
11
19
5
4
6
17
7
12
9
2
8
18
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 -0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
4 0.17
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 6 hydrophobe
6 1 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0003A2DE00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9417

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15502383352219713161
12326174 3 17968366854369996026
12932741 1 17240485771246063091
12932764 1 17240203196884325491
15310529 11 18411135827398988033
15775835 57 18271534185847346996
16945 1 18408040693191742128
20645464 45 16805038523297346616
20645476 183 18202281407475029791
20653085 51 17915485949800718900
21040471 1 16629688306073557755
23211744 25 17769360965963955706
23211744 41 17167855413243808656
23552423 10 17845660248228914871
29004967 10 18041278764257276810
369184 2 12901820666280461749
5084963 1 18129657491744390219

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.82
1.47
1.17
0.26
0.02
-0.01
-0.73
-0.32
-1.47
0.03
0.56
0.01
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.578

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005934 (2-Sec-butylpyridine)

Structure for CDB005934 (2-Sec-butylpyridine)