ContaminantDB: Showing structure for CHEM044793: 1,2-dimethoxypropane

24509
  -OEChem-10101915593D

19 18  0     1  0  0  0  0  0999 V2000
   -1.0465    0.7972   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.4309    0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -0.3972    0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8430   -0.6575   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.5433   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    1.1185    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    0.2514   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.2458    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.5871    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -0.7349   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -2.5051    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902   -1.4611    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -1.5715   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    1.0280    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.5089   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1611   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    1.1101    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    0.2013   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -0.6559    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24509

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
18
3
20
8
14
13
6
11
12
19
1
15
2
9
10
17
7
16
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
3 0.28
4 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00005FBD00000004

> <PUBCHEM_MMFF94_ENERGY>
18.0546

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.153

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17775565377252040096
14390081 3 18343578534232222104
16714656 1 18409730677118550967
20096714 4 18337106744250305665
21040471 1 18338232657078992897
23552423 10 18260268555634102902
23552449 1 18340485676600236129
29004967 10 16486704653012529890
5460574 1 9799689298738342480

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.82
1.34
0.63
2.33
0.27
0
-1.07
0.09
-0.98
0.04
-0.01
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.229

> <PUBCHEM_SHAPE_VOLUME>
88.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044793: 1,2-dimethoxypropane

Structure for CHEM044793: 1,2-dimethoxypropane