ContaminantDB: Showing structure for CHEM042788: 1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione

103634
  -OEChem-10101914443D

39 39  0     1  0  0  0  0  0999 V2000
   -4.2893    3.2507   -0.1728 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    2.0279   -0.1631 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -5.3200   -0.1821 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    3.2389   -2.9238 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    0.2772   -2.9026 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -3.5642   -2.8830 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    2.6649    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.9783    1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.6496    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    0.8622    1.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    0.5150    1.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -1.3415    1.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.7697    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    1.0275    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -2.7858    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    1.4420    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -0.5181    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -0.8879    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    2.1167   -0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2120    1.2370   -0.3123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5235   -3.3649   -0.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6222    2.8186   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.0501   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -2.7879   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    1.3155    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    2.6881    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    1.9794    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.3476    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -3.2748    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -3.0235    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    1.2115   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.9918   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -3.2091   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    3.7738   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    2.1880   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -0.4772   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.8017   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.7141   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -2.9982   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
103634

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
113
97
133
63
149
95
21
118
146
107
57
80
78
121
65
127
102
69
9
39
157
125
44
59
123
142
98
110
60
150
109
101
128
26
43
141
153
85
108
15
76
115
136
91
147
72
156
89
90
33
75
140
56
139
22
13
27
24
93
48
92
137
103
68
106
112
54
81
130
52
124
158
46
114
120
82
104
6
62
64
131
32
2
88
17
144
55
37
122
31
10
28
148
79
36
66
111
30
83
100
96
45
134
84
50
53
138
94
143
126
74
70
20
87
119
129
58
99
132
40
159
105
51
67
116
71
18
3
23
154
145
4
61
73
155
12
42
19
8
41
35
152
5
77
86
47
151
34
135
14
25
29
11
38
16
49
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.42
11 -0.42
12 -0.42
13 0.3
14 0.3
15 0.3
16 0.69
17 0.69
18 0.69
19 0.23
2 -0.23
20 0.23
21 0.23
22 0.23
23 0.23
24 0.23
3 -0.23
4 -0.23
5 -0.23
6 -0.23
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 10 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
000194D200000001

> <PUBCHEM_MMFF94_ENERGY>
41.2654

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17534088485844729452
12160290 23 18410575136207975080
12788726 201 18197481012706889543
14863182 85 17624115123479191779
15210252 30 17466754471369383773
17357779 13 17696468860070721166
1813 80 17475538521166598002
20600515 1 17108156518886185400
21304303 282 18191844881806371030
21344244 181 17845947238154409591
21421566 26 17903109894120843516
21860390 5 17105641459030661797
22889148 1 18411697698919946991
23114952 82 17684659731473790441
23402539 116 17979361081969073928
23419403 2 16029660552741786282
238 59 17539660553276649029
26353 1 17762056940185197567
2748010 2 18339083691874136456
46194498 28 17538285034381736589
5262128 65 17260187116987943298
6287921 2 17536601698990890621
81228 2 18122625221420692058

> <PUBCHEM_SHAPE_MULTIPOLES>
497.01
6.73
6.57
2.66
6.78
7.56
2.58
-7.58
2.96
-6.61
2.78
-0.05
-0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.187

> <PUBCHEM_SHAPE_VOLUME>
326.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042788: 1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione

Structure for CHEM042788: 1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione