Cannabis Compound Database: Showing structure for CDB006076 (2-propylnaphthalene)

519754
  -OEChem-12282222293D

27 28  0     0  0  0  0  0  0999 V2000
   -2.8066   -0.0652    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.2247    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.3281   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -0.5614    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.8180    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.7715   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    1.5355    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    1.8088   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -1.5988    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325   -0.6563   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.0280   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -1.3258   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -0.0150   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -0.9313    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    0.7723    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.5504   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1605   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.8406    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    2.3562    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    2.8410   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658   -2.6311    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312   -1.5540    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    0.1705    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -0.8372   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    2.0450   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -2.1372   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    0.1969   -0.4728 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 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519754

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
11 -0.15
12 -0.15
13 -0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
5 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
6 2 4 5 6 7 8 rings
6 4 6 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0007EE4A00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5245

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412831291134412818
11206711 2 18188498947500434252
11401426 45 18410849984118829401
11471102 20 18335701667153221732
11543360 7 15719690843017985619
11769659 78 18341611456305919346
11806522 49 18413106186395195387
12032990 46 18409455773273141147
13571099 22 18333734628003086823
13581323 91 16415479350416271109
13690532 89 18411418401629071407
13760787 5 18261686912321484817
14251717 144 18411136952332422343
14576447 43 18271517714937742151
14911166 2 18334298690316179590
14943859 89 13479135692090213721
14993402 34 18272373091654423783
15477762 27 18411699906696803583
15757776 16 18408881828203513426
16945 1 18335714848777176768
18186145 218 17603584110721055425
193761 8 17617666896062342480
19422 9 18131076995668269907
200 152 18343016675231869551
20201158 50 18261115170570047762
20279233 1 17749393675889922707
20645477 70 18409729547637604471
21256008 61 18342454867834713965
21267235 1 18412272722053233015
21501502 16 18265339400034361344
21501925 9 18336539435342974546
221490 88 18119814870280851395
23402539 116 18340763754299883846
23402655 69 18409726244970927045
2748010 2 18192434074094405844
2871803 45 18334857190651976606
3286 77 17632854201021230274
4047638 21 10809343330170684150
57096353 35 18337121115437848732
581208 293 18411698811659478136
7364860 26 18200028576774585464

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
7.26
1.63
0.74
6.66
0.28
0
-2.34
1.53
-0.82
-0.02
0.26
-0.02
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.333

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006076 (2-propylnaphthalene)

Structure for CDB006076 (2-propylnaphthalene)