ContaminantDB: Showing structure for CHEM043519: 5-Hydroxymethoxymethyl-1-aza-3,7-dioxabicyclo(3.3.0)octane

62120
  -OEChem-10101915073D

25 26  0     0  0  0  0  0  0999 V2000
    2.1967   -1.6074   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    1.9772   -0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.6803   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.6846    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    0.2739    0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.2033   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -1.6380   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.7174   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.1110    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.4765    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    1.7021    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.6387    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -2.3206    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -2.0274   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    0.3739   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.8675   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    0.9343    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.6588    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.1132   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -0.8465    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.2658    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    2.0972    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -1.1845    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   -1.1435   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.9624    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62120

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
5
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.55
11 0.55
12 0.56
2 -0.56
25 0.4
3 -0.56
4 -0.68
5 -0.81
6 0.27
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
5 1 5 6 7 10 rings
5 2 5 6 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000F2A800000001

> <PUBCHEM_MMFF94_ENERGY>
34.451

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.153

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409163316133665338
12423570 1 10572464592659572542
12725867 57 18339647745792485732
12932764 1 17845941852581917819
15501101 241 18408881823939999860
15775835 57 17988082326089942089
16945 1 18200861937905528650
20653091 64 18261117391083847224
20708731 107 18334587870485422311
20871998 22 18197779899565654470
21040471 1 17907859861693615840
21524375 3 17247805469171055428
230 275 18201162156214484217
2748010 2 18124299520264267350
3248919 1 18261669389514378155

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.4
1.72
0.93
5.36
0.25
0.12
-0.32
-0.69
-1
0.2
-0.25
0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.884

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043519: 5-Hydroxymethoxymethyl-1-aza-3,7-dioxabicyclo(3.3.0)octane

Structure for CHEM043519: 5-Hydroxymethoxymethyl-1-aza-3,7-dioxabicyclo(3.3.0)octane