ContaminantDB: Showing structure for CHEM015523: 2-Butenediamide, N1,N4-bis(2,4,6-tribromophenyl)-, (2E)-

3086350
  -OEChem-10101915283D

34 35  0     0  0  0  0  0  0999 V2000
    4.1107   -2.8855    0.3995 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -2.8857   -0.3993 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    2.8855    0.4016 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    2.8853   -0.4018 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9016    0.0015   -0.4903 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016    0.0017    0.4899 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -0.0022   -1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -0.0013    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -0.0002    0.6214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -0.0005   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.0000    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.0001   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.2078    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870   -1.2078   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    1.2083    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    1.2082   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -1.2073   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584   -1.2072    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    1.2086   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577    1.2086    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    0.0007   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436    0.0008    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -0.0008   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -0.0007    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -0.0009    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.0011   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    0.0038    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.0011   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -2.1477   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.1476    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    2.1493   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951    2.1493    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.0005    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -0.0012   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  3  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3086350

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 -0.55
11 0.12
12 0.12
13 0.11
14 0.11
15 0.11
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.11
20 -0.15
21 0.11
22 0.11
23 0.62
24 0.62
25 -0.14
26 -0.14
27 0.37
28 0.37
29 0.15
3 -0.11
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.11
5 -0.11
6 -0.11
7 -0.57
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 10 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 donor
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
002F180E00000001

> <PUBCHEM_MMFF94_ENERGY>
105.2506

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.899

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18412547613546426135
100830 39 18411418376033743717
10299344 5 18410855464423401923
10595046 47 18409727352629267113
11315181 36 18187365429102284517
11524674 6 16845570937793821463
11719270 70 17561365067390794966
12166972 35 18408324406010853708
12516196 113 17749388165562972028
13533116 47 18409726227743825530
14118638 360 17967526831791657923
14123256 10 15769777948401554765
14251764 18 17894912923065877382
14251764 46 18410856559639802563
14933364 13 18410573989446684768
15183329 4 18410289190270516089
15419008 47 18059850653833429361
17844677 252 18411421708632667489
18335252 98 18335141972816685339
21150785 3 17676209074170617646
21315763 28 18410854360616585989
21792961 116 17846781771490086609
23516275 137 18269293282282166843
23536379 177 18410009923096892963
23559900 14 18341886428659972217
23569943 247 17025423392786966146
249057 3 18341611542120843301
3004659 81 18412259545678709472
335507 130 18335422382641545742
4073 2 18187367687664654746
4098825 35 18410573963930218833
4325135 7 18341895199014819301

> <PUBCHEM_SHAPE_MULTIPOLES>
549.02
27.45
2.68
0.88
0
0
0
-0.01
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.561

> <PUBCHEM_SHAPE_VOLUME>
340.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015523: 2-Butenediamide, N1,N4-bis(2,4,6-tribromophenyl)-, (2E)-

Structure for CHEM015523: 2-Butenediamide, N1,N4-bis(2,4,6-tribromophenyl)-, (2E)-