ContaminantDB: Showing structure for CHEM026647: 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione

15172937
  -OEChem-09042104023D

31 31  0     0  0  0  0  0  0999 V2000
   -0.8833   -2.5471    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.9859   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.5027    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.9049   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    1.8541   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.1708   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -1.4197   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    0.8637   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.9709   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.3851    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.5268    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.0371   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.2187   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -2.9278    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.5676    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    2.6754    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -0.7142   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    1.9518   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -2.5001    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -3.1796    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -3.8133    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -2.1282    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.6840    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.9593    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    2.3312    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    2.0280    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    3.0251    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    3.5430    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.1222   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.6517   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.7799   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
15172937

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
67
19
15
62
71
57
58
39
73
72
38
54
18
48
59
55
51
12
41
31
40
22
65
68
46
47
37
17
50
70
7
9
49
64
24
14
43
34
66
56
4
2
63
16
69
53
25
6
20
11
36
13
45
33
10
42
3
26
35
60
28
44
29
32
30
23
8
21
5
61
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
11 -0.15
12 0.48
13 0.51
14 0.28
15 0.06
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.36
3 -0.36
4 -0.57
5 -0.57
6 0.09
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00E7854900000001

> <PUBCHEM_MMFF94_ENERGY>
75.6389

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18267861860097073348
10967382 1 18194116309309310606
11132069 177 18340198575585444462
11680986 33 18193275414968883406
12491281 212 18058734593827691955
13140716 1 18337109068212702520
13380535 21 18264499553687072964
13764800 53 18122062267372802025
14223421 5 18123190366271381448
14648413 74 18341049726603134544
14911166 2 18411140191164875878
15279308 100 18408604777412233620
15309172 13 18262242101437683969
15775835 57 18263081028867693013
16945 1 18334571322229612214
18186145 218 18343017766000906724
18219364 16 18262525771417314273
19049666 15 18268995465280629768
20510252 161 17618785094950847016
20511035 2 18339642360198791822
21501502 16 18338797943779459956
21524375 3 18410575050720260519
22802520 49 18268720578741566110
2334 1 18120654892663341286
23402539 116 18199458884260358886
23419403 2 16034002902038107687
23493267 7 16371286606383511925
23558518 356 18262516030056921051
25 1 18265333906581142895
2748010 2 18192993948803777054
350125 39 18265065784583817922
568465 68 17899446123892741049
6049 1 18196667395735232386
63268167 104 18267583498950351961
7364860 26 18129940208520751644
74978 22 18410013268908097356
81228 2 17899137397301265507
9709674 26 18269269239323034422
9981440 41 17483928821399368752

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
5.84
2.97
1.05
1.76
0.49
-0.22
-1.93
0.79
-0.44
-1.1
-0.42
-0.07
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.342

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026647: 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione

Structure for CHEM026647: 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione