ContaminantDB: Showing structure for CHEM012693: Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)-

79372
  -OEChem-10101915053D

32 33  0     0  0  0  0  0  0999 V2000
   -1.2198    2.7835    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -2.7839    0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.5470   -1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    2.1609    1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.1576    1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.5483   -1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    0.7231   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    1.5332   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -1.5338   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.7238   -0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -0.3067   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    0.3064   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    1.7964    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -1.7971    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.6650   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    2.4388    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.4382    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -0.6648   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.5523   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.5524   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.5794    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.1934    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    3.4664    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.3253   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -3.4661    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -2.3257   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -1.5784    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.1945    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    0.5053   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    2.7823    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -2.7782    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -0.5060   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79372

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
14
12
8
18
9
5
15
2
3
16
7
11
10
6
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.66
11 0.6
12 0.6
13 0.69
14 0.69
15 0.58
16 0.58
17 0.58
18 0.58
2 -0.57
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.66
8 -0.66
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
5 7 8 11 12 13 rings
5 9 10 11 12 14 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>
0001360C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.8691

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.343

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18340764948538357204
12382932 28 17400081271376725370
12423570 1 16818554532101518580
12716301 132 18115018748682820258
13140716 1 18338797921924809089
14761567 1 18335423430581988887
16945 1 18410575041713405967
22112679 90 17695615265190207501
22182313 1 18266740375131521180
22344851 341 18265603454343995307
2334 1 18122343737864582646
23388829 49 17326603705147294607
23402539 116 18057030312339954838
23559900 14 18411427198766449686
2748010 2 18266741470348181702

> <PUBCHEM_SHAPE_MULTIPOLES>
315.29
4.19
3.3
1.19
0
0
-0.03
0
-1.09
0
1.48
0
0
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.244

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012693: Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)-

Structure for CHEM012693: Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)-