ContaminantDB: Showing structure for CHEM043218: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1,2-diazenediyl)bis-

15451086
  -OEChem-10101914583D

26 27  0     0  0  0  0  0  0999 V2000
   -1.8272   -2.3825    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    2.3842    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    2.3825   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -2.3843   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698   -0.0017   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    0.0021    0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -0.0003   -0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.0006    0.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407   -1.1737    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    1.1729    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    1.1739    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -1.1727    0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    0.0009    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.0010   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -1.2931    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.2938    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    1.2930   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -1.2938   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -0.0009   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    0.0011    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.0014    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -0.0012   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -2.0416   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    2.0402   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    2.0419    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -2.0398    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15451086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
4
3
7
9
6
5
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.49
11 -0.49
12 -0.49
13 0.37
14 0.37
15 0.57
16 0.57
17 0.57
18 0.57
19 0.69
2 -0.57
20 0.69
23 0.37
24 0.37
25 0.37
26 0.37
3 -0.57
4 -0.57
5 -0.57
6 -0.57
7 -0.25
8 -0.25
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 anion
1 14 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
6 11 12 14 17 18 20 rings
6 9 10 13 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15

> <PUBCHEM_CONFORMER_ID>
00EBC3CE00000001

> <PUBCHEM_MMFF94_ENERGY>
39.4805

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.132

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060139855529261592
10616163 171 18339930436129292775
11370993 70 18411418405797665523
12251169 10 18407760343849903910
128620 24 15410896257868414289
15375358 24 18411703187914998855
15442244 35 18194688064140802498
17349148 13 18411128143312111797
17802600 8 18409728460757631893
18522853 276 18412262830796148456
19050596 39 18411704317469876465
200 152 18131066039459879421
20279233 1 18411990160449653515
20645477 70 18271247127318206390
21267235 1 18410302405790141363
23402539 116 18412255151842730549
23557571 272 17846786173926738096
23559900 14 18411981377214880112
26918003 58 18333448767986203307
351380 180 18411417310765147167
3545911 37 18411420609110119924
4214541 1 18409449167729549305
5104073 3 18336270153425145849
57005193 9 18410853269800602295
58051976 378 18342740710608769439
59755656 215 18341618092568728534
67856867 119 18264205988235324068
69090 78 18410011027019785743
9709674 26 18412554197193714471
9981440 41 17250343168099928704

> <PUBCHEM_SHAPE_MULTIPOLES>
346.49
10.38
2.17
0.75
0.85
0
0
0
-0.8
-0.04
0.14
-0.26
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.955

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043218: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1,2-diazenediyl)bis-

Structure for CHEM043218: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1,2-diazenediyl)bis-