ContaminantDB: Showing structure for CHEM042784: 1-(2,3-Dibromopropyl)-3,5-diallyl-1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

101683998
  -OEChem-10101914433D

35 35  0     1  0  0  0  0  0999 V2000
   -2.1986   -2.4655   -1.5532 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067   -1.0678   -0.6332 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -2.4131   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.4754    1.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    1.7109   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -0.4795    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    1.6233    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -0.3642   -0.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.2668    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -1.1816    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    0.9202    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.2609   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8345    1.0391   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    3.0797    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -1.0298   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -1.6742    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -1.6762    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    3.6480   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -2.9931    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    4.3760   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.8293    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -2.2930    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -0.2746   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -0.3228   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    3.4987    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    3.3474    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.7703   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -2.7561    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.1911    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    3.4682   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -1.0309    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    4.7679   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -3.4025    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -3.6816   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    4.5921    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 32  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101683998

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.69
11 0.69
12 0.23
13 0.69
14 0.44
15 0.44
16 0.23
17 -0.29
18 -0.29
19 -0.3
2 -0.23
20 -0.3
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.42
8 -0.42
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 19 hydrophobe
1 2 hydrophobe
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
060F931E00000004

> <PUBCHEM_MMFF94_ENERGY>
28.2713

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410014316585374738
10967382 1 18267312121410073296
11265709 11 18411699868264014258
11578080 2 17773858866127904096
116883 192 18338517439085680028
12293681 160 17194627598163536281
12553582 1 18339381702755173466
12788726 201 18263085435773800650
13004483 165 18340193107950230018
13052359 8 17831856850452073572
13134695 92 18337388344039739039
13140716 1 18339936908882014824
13583140 156 16451753570540989497
15042514 8 18122911919083188226
16945 1 18049460144680833920
17539 30 18194957444420971053
20671657 53 18411985771383447707
21041028 32 18409163290384980279
21478907 32 18265331707605574419
21524375 3 17251471881309855840
221357 26 18335690651532642871
2255824 54 17907015440826303654
2334 1 18339659922209438144
23402539 116 18271802359558248831
23419403 2 17487587819765343776
238 59 17545839031377568735
257057 1 18411699872516335352
2748010 2 18339657697400664920
3091708 16 9066276560099536368
474 4 17762334021937910445
58779409 54 18120931698762720332
7164475 11 18264775359333456702
81228 2 18197233472050520090
9981440 41 17258486177015735633

> <PUBCHEM_SHAPE_MULTIPOLES>
390.92
7.25
4.99
1.06
6.38
5.84
0.14
-7.11
0.86
-1.71
0.87
0.5
-0.2
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.574

> <PUBCHEM_SHAPE_VOLUME>
240

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042784: 1-(2,3-Dibromopropyl)-3,5-diallyl-1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

Structure for CHEM042784: 1-(2,3-Dibromopropyl)-3,5-diallyl-1,3,5-Triazine-2,4,6(1H,3H,5H)-trione