ContaminantDB: Showing structure for CHEM013572: 5-Methyl-3-[(5-methyl-1,3-oxazolidin-3-yl)methyl]-1,3-oxazolidine

128328
  -OEChem-10101915063D

31 32  0     1  0  0  0  0  0999 V2000
    2.9838    0.9264    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.9270   -0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.1049   -0.2772 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1517   -0.1050    0.2785 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.9482    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.8706   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.8709    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    0.1983   -0.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4165    0.1981    0.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5690    0.6901    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    0.6907   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -0.3656   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -0.3655    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.6022    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.6025   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.2607   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -1.7025    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -1.2616    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.7024   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    0.9007   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.9000    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.6585    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    0.1809    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    1.6591   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.1820   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -0.9445   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179    0.4445    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.0083    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253   -1.0076   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -0.9450    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    0.4448   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  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 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
27
16
7
10
23
32
29
22
33
25
31
15
18
24
2
28
26
4
9
12
13
30
19
14
20
11
17
8
21
6
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.55
11 0.55
2 -0.56
3 -0.81
4 -0.81
5 0.54
6 0.27
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
5 1 3 6 8 10 rings
5 2 4 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001F54800000003

> <PUBCHEM_MMFF94_ENERGY>
31.8773

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.483

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 16630521826276877946
11471102 20 17988925578620544304
124424 183 18412544306189460666
12932764 1 18410843365500457639
13081056 2 18410292527444611756
14123238 8 18413109467781942550
14993402 34 15719395044288302503
18175812 5 18411984701693751127
18186145 218 17775278369988186952
200 152 17346597473900520443
20201158 50 18273218581963304706
20279233 1 18410863161004880802
20645477 70 18059018280966248710
20828058 21 17821446850532986446
23402539 116 17967246516524968327
23402655 69 17560802095693290265
23557571 272 18187368692512610421
42 15 17603582998240357314
69090 78 18343299297123584655

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
8.98
1
0.88
0
0.03
0
0.27
0
0
0
0
-0.12
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.676

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013572: 5-Methyl-3-[(5-methyl-1,3-oxazolidin-3-yl)methyl]-1,3-oxazolidine

Structure for CHEM013572: 5-Methyl-3-[(5-methyl-1,3-oxazolidin-3-yl)methyl]-1,3-oxazolidine