Cannabis Compound Database: Showing structure for CDB005713 (Diethylphenylene diamine)

437497
  -OEChem-12282221423D

28 28  0     0  0  0  0  0  0999 V2000
    1.2728   -0.0517    0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    0.6805   -2.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.7933    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.9027   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -0.0561    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    0.3014   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.4267    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.2123    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -2.3152   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    0.2880   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -0.4403    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -0.0829    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.7933    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    0.4167    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.9531   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -0.5200   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.7211    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    2.2436   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.6514    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.8443    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -2.3317    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -2.7626   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -2.9494   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    0.5641   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -0.7320    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -0.0942    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.9533   -2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.9502   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
437497

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
6
5
3
4
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.84
10 -0.15
11 -0.15
12 -0.15
17 0.15
2 -0.9
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 0.37
4 0.37
5 0.1
6 0.1
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
1 2 donor
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0006ACF900000001

> <PUBCHEM_MMFF94_ENERGY>
54.0222

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17168140191272013361
12326174 3 18341602699258103578
12423570 1 9484292094919567137
12524768 44 17603876640658833887
13538477 17 16486679355412388215
13898156 1 16486959718061088742
14817 1 13900750018425067636
15310529 11 17918268775217981977
15775835 57 16988285381766743144
16945 1 18412543219098413611
20361792 2 17843685465495539750
20379382 53 18341906181356932372
20645464 45 18040707099852167801
20645476 183 17131828828370567565
20711985 344 16806451301397367183
21040471 1 16517074126133451709
21061003 4 18198059179919487602
22802520 49 17315088657350949498
23211744 41 17824793793845163936
23552423 10 15912787002331844029
2748010 2 16589694666204490491
369184 2 18131070424647914459
430814 3 17416974017765304180
4369600 1 16154006723545197794
5084963 1 16806715179798087841
528862 383 17988922279832576714
77492 1 17060616702818271114

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
3.89
1.71
1.57
0.95
0.04
-0.43
0.04
0.54
-2.27
0.17
0.66
-0.05
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.759

> <PUBCHEM_SHAPE_VOLUME>
140

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005713 (Diethylphenylene diamine)

Structure for CDB005713 (Diethylphenylene diamine)