ContaminantDB: Showing structure for CHEM063407: Dimethyl (3-amino-3-oxopropyl)phosphonate

75661
  -OEChem-09212612093D

23 22  0     0  0  0  0  0  0999 V2000
    1.3766    0.0870   -0.4797 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    1.6507   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -0.6349    0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.1668   -1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -0.9951    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.4468   -0.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -0.4496    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.2401   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.1853    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    2.0570    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -2.0499    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.5317    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -0.2886    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    1.3265   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.0208   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    1.9517    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    3.1098    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    1.4705    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -2.4798   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -2.4078    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -2.3612    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    1.1149   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.2599   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
44
73
18
50
61
19
38
34
51
16
68
47
62
49
36
64
20
33
63
31
69
48
17
27
65
53
55
59
6
29
1
45
26
46
66
5
54
22
11
3
43
8
41
23
15
14
52
21
60
42
37
28
40
72
10
9
35
71
4
56
30
32
39
70
7
57
13
25
24
67
12
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.24
10 0.28
11 0.28
2 -0.55
22 0.37
23 0.37
3 -0.55
4 -0.7
5 -0.57
6 -0.8
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001278D00000002

> <PUBCHEM_MMFF94_ENERGY>
11.4256

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17703786999032854342
10857977 72 17823699861865078737
12326174 3 18202012061564979908
12932764 1 18338528537771828679
14128692 85 17822865156251005742
17041 49 18200315416191536937
170605 34 17843968275901072104
20653091 64 18412554205930913488
20711985 327 17845934031008680358
20711985 344 17554070752553729652
21524375 3 17411610698813741976
230 275 18340769367764494113
23552449 11 18272932730156320196
3248919 1 17132120160481747679
5084963 1 17676207952957228623

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
5.09
1.79
1.21
4.62
0.5
0.34
-1.15
-0.44
-1.79
-0.78
-0.41
0.04
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.802

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063407: Dimethyl (3-amino-3-oxopropyl)phosphonate

Structure for CHEM063407: Dimethyl (3-amino-3-oxopropyl)phosphonate