Cannabis Compound Database: Showing structure for CDB005899 (1,2,3-Trimethylpyrene)

179273
  -OEChem-12282222023D

35 38  0     0  0  0  0  0  0999 V2000
   -0.0653    0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.2251    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    1.2083    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.2084    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.2252   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -1.2250    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.4290   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -2.4290    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    2.4290   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -2.4289    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -2.4857   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    1.2085   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -1.2082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671    0.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    0.0002   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    3.4031    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -3.4030    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    3.3833    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -3.3831    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    2.8044    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.2975   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    2.3981   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2947   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -2.8102    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -2.3981   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    2.1383   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -2.1379    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.8543    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -0.0015   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885   -0.8528    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    0.0002   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  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 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179273

> <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 0.14
15 0.14
16 -0.15
17 -0.15
18 0.14
19 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
30 0.15
31 0.15
35 0.15
5 -0.14
6 -0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 3 8 10 12 rings
6 1 2 4 9 11 13 rings
6 1 3 4 5 6 7 rings
6 2 8 9 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0002BC4900000001

> <PUBCHEM_MMFF94_ENERGY>
78.5468

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18050287264898391850
10608611 8 18411134727581599960
10616163 171 18411140246545990623
10863032 1 18411981334502635960
10967382 1 18410573959402817830
11132069 177 18410849967091843712
11471102 20 18410288120945010959
11578080 2 17058351816566380763
12011746 2 18410292493031801477
12403259 226 18268144434310877897
13027679 85 18413669119380192377
13132413 78 18412263908769642900
13140716 1 18267028443405264377
13221675 6 18410575110443464683
13583140 156 14189586221030636495
138480 1 16537076209874842669
14178342 30 18339068324724114384
14223421 5 18411136978091488187
14790565 3 18265629851324578164
15196674 1 18338516335558562180
15442244 35 18338233743885235826
15536298 74 18343301470360705280
16945 1 18410575084937366023
19591789 44 18410857624850078030
200 152 18059568127079347015
20510252 161 18271527614568223704
20739085 24 17473856946865071025
20905425 154 18124878954296837566
21267235 1 18410865338700973450
21501502 16 18409449184808983814
221490 88 18264213688889821442
2334 1 18410856594226342274
23402539 116 18342167908401323750
23463225 33 18408322181375185920
23559900 14 18342454898316736240
238 59 17105332548167303309
2748010 2 18411136939621379438
335352 9 18122626041996848062
34934 24 18410004403779132795
350125 39 18337958994611305649
5104073 3 18338797917714290402
7364860 26 18341894091071414914
7832392 63 18339923723052697779
8809292 202 18261395589143156675
9709674 26 18341616975281262383

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
6.44
3.13
0.62
0.05
0
0
0
0
0.73
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.514

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005899 (1,2,3-Trimethylpyrene)

Structure for CDB005899 (1,2,3-Trimethylpyrene)