ContaminantDB: Showing structure for CHEM044961: 2,4,6-tri-n-propyl-2,4,6-trioxo-1,3,5,2,4,6-trioxatriphosphorinane

111923
  -OEChem-10101916043D

39 39  0     0  0  0  0  0  0999 V2000
   -0.2171   -1.1894    0.9361 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.3236   -1.2329 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    1.3660    0.1480 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.0360   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.1630    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    1.1930   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -0.9296    2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591    0.1118   -2.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.3527    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -2.7975    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.1543   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    1.6996   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -3.0143   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    0.4161    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.7322    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -4.4023   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    1.1555    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    2.0274   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -3.5516    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.9402    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    2.1529   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.3014    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.6610   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.9372   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -2.8670   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -2.2641   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    0.2742   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -0.5849    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    2.4914    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    0.7707    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -5.1762   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -4.5218   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -4.5679    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    2.1477    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    0.5969    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    1.2785    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    3.0009   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    2.0435    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.2628   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111923

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.24
2 1.24
3 1.24
4 -0.54
5 -0.54
6 -0.54
7 -0.7
8 -0.7
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 17 hydrophobe
1 18 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 2 3 4 5 6 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>
0001B53300000001

> <PUBCHEM_MMFF94_ENERGY>
5.4269

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 3 18410580599738892076
12592029 89 18341616992682378618
13931106 250 17762319711275808710
14817 1 14369070220012573387
16945 1 18118381987021661022
1813 80 17555734300677822455
18785283 64 18334299730046535250
18915476 22 18263068942993369621
200 152 11455625287152440800
21041028 32 17981604858140518729
21524375 3 18115296920629181075
23419403 2 17610103067617176667
23557571 272 17042017630569267872
23566358 27 18341609261736393623
298252 57 17489314117677706029
3323516 105 18189627033445494607
7364860 26 18339361851436878031
81228 2 17177976610977253017

> <PUBCHEM_SHAPE_MULTIPOLES>
346.76
6.77
4.13
1.57
1.32
5.73
-0.36
-6.13
0.52
-5
-0.09
1.01
0.1
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.789

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044961: 2,4,6-tri-n-propyl-2,4,6-trioxo-1,3,5,2,4,6-trioxatriphosphorinane

Structure for CHEM044961: 2,4,6-tri-n-propyl-2,4,6-trioxo-1,3,5,2,4,6-trioxatriphosphorinane