Cannabis Compound Database: Showing structure for CDB006031 (5-Propyl-2,2'-bipyridine)

15900592
  -OEChem-12282222223D

29 30  0     0  0  0  0  0  0999 V2000
    0.1586    1.0212    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -1.1371    0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.1798    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.1737    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.2876   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.2952   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    0.9493    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.0884    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.3124   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -1.2600   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    0.0207   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.2388   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    1.2708   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -1.0670    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.1002   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    0.4622    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.1879    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -0.3745   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.2920   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -2.1997   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    1.8562    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    0.9964    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -0.6844   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    0.6477   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -2.1359   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.1547   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    2.2056   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -2.0071    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969    0.1013   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15900592

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 0.31
12 -0.15
13 -0.15
14 0.16
15 -0.15
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
4 -0.14
6 -0.15
7 0.16
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
6 1 4 6 7 8 10 rings
6 2 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00F29FB000000001

> <PUBCHEM_MMFF94_ENERGY>
36.911

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411971456421077945
11401426 45 18273492382033716170
12236239 1 17385441020681205802
12507557 5 7925910383149821775
12670543 26 18201445723146060980
13533116 47 16443334353253459592
13760787 19 18113897160976208626
13897977 58 18186803573669263101
14123238 8 17749107790066084372
14251718 22 18408605889745368670
14911166 2 18202846560983913800
15048467 5 17894349973344746836
17834072 33 17967814976694310574
17834076 25 17167864170988034682
1813 80 14548751616214362824
18186145 218 17418085542321479978
19026448 5 17458619000014556122
200 152 17060337418222172883
204376 136 14634876357427255176
20645477 56 18334573496005608877
20645477 70 17987801796038211718
21267235 1 18341335586910577743
2297311 6 18343310270590725189
23175994 123 17275105050361650681
23402539 116 17385438825820996982
23402655 69 18271516486761627189
23557571 272 18336268959340016493
23559900 14 18052811451828003482
26918003 58 8142085359796409598
296302 2 17530965765325804243
3004659 81 18336267843735228510
3545911 37 18410856547176926333
3759504 43 18114465647285197922
42788 4 18334295375123549500
474 4 16298960890907344300
4990 188 17989492913788251110
5104073 3 18337951195076998803
542803 24 17530683203738172484

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
10.67
1.33
0.77
7.04
0.07
0
-1.39
2.19
-0.8
0.02
0.37
-0.07
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.557

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006031 (5-Propyl-2,2'-bipyridine)

Structure for CDB006031 (5-Propyl-2,2'-bipyridine)