Cannabis Compound Database: Showing structure for CDB005894 (1,2-Dimethylpyrene)

156530
  -OEChem-12282222023D

32 35  0     0  0  0  0  0  0999 V2000
   -0.2113    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -0.9644    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -1.3152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -2.2480    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    2.5726   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -2.4210    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.4724    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.9256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -1.9411   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.7285    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    2.6251    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -3.1464    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    3.5846   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -3.4329    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    3.2821   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.4650    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    1.7783   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -2.5549    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581   -1.6907   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -2.5544   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7207    1.7962    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    0.3024   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303    0.3020    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -0.4941   -0.0001 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  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156530

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 0.14
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
32 0.15
5 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 3 6 10 12 rings
6 1 2 4 7 11 13 rings
6 1 3 4 5 8 9 rings
6 2 6 7 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002637200000001

> <PUBCHEM_MMFF94_ENERGY>
66.4576

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410846681421113883
10608611 8 18410290345553583745
10863032 1 18412826897361672563
10967382 1 18338798909788509222
11132069 177 18410568474782309072
11471102 20 18410288090943660333
11680986 33 18120657099917764019
12011746 2 18410575046029518132
13132413 78 18412545422411537277
13140716 1 18410853261110187913
13221675 6 18410575076083739299
13897977 150 18410290320137103941
14790565 3 18337968877479208076
15042514 8 16247156966435987707
15196674 1 18410856589894529666
15230672 131 13362864060432822931
15442244 35 18411418431561733371
15536298 74 18343019999346659048
16945 1 18122344571125252162
193761 8 17906172106991983590
19591789 44 18338518658904163491
200 152 18059567014740787671
20510252 161 18272089413586473736
20905425 154 17980762632365550246
21267235 1 18338807727372348066
21421861 104 17825667742354018211
21501502 16 18338237179764023125
221490 88 18264213676094642323
2334 1 18410856598305057734
23402539 116 18342448249422311206
23419403 2 16113374340033767248
23463225 33 18408603647677546468
23559900 14 18343023320469780412
238 59 17757505808592729549
2748010 2 18410854369253948004
335352 9 18338797814550639734
34934 24 18410285883077152027
350125 39 18265621068516513929
5104073 3 18410854390792127834
53812653 166 18413668015314822760
5939293 188 18412541028950176088
7364860 26 18341894077959718180
7832392 63 18413105073919771847
8809292 202 18261116274545506435
9709674 26 18411142475666062030

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
6.3
2.86
0.62
1.56
0.07
0
-0.35
0
-0.11
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.024

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005894 (1,2-Dimethylpyrene)

Structure for CDB005894 (1,2-Dimethylpyrene)