ContaminantDB: Showing structure for CHEM010869: 1,2-Diethoxybenzene

74904
  -OEChem-10091910083D

26 26  0     0  0  0  0  0  0999 V2000
    1.3464   -0.9595    0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.9604   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    0.2135    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.2128   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    1.4219    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.4204   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.9583    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.9606   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.6295    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    2.6288   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.3426   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -2.3454    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    1.4695    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    1.4671   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.2606   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.6868    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -0.2633    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -0.6894   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    3.5708    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.5695   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184   -2.3810   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -3.0853    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -2.6349   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -2.3849    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -3.0878   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -2.6375    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74904

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
13 0.15
14 0.15
19 0.15
2 -0.36
20 0.15
3 0.08
4 0.08
5 -0.15
6 -0.15
7 0.28
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 9 10 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>
0001249800000002

> <PUBCHEM_MMFF94_ENERGY>
38.6364

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17690279734629285093
12716758 59 17836357156124319282
15442244 35 18412550933598116689
161256 15 18338514265157732108
16945 1 18048589318428698720
17990270 104 18192142913845123483
193761 8 18410852165888914852
20645476 183 17539705594492732246
20645477 70 18048303746554860903
20871998 184 18057880251770665942
20871998 22 18411418440172968410
21665056 4 17401492541811648070
23530152 11 17112696445278119991
23552423 10 18261111829523321740
23557571 272 18128542566133188278
23559900 14 17694775230651140506
2748010 2 18339625798414767940
3071541 250 18337965578911805902
54173680 148 18266741268590447530
7364860 26 18124035899313592683
81228 2 18195795280713184368

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.36
3.41
0.68
0.01
0.81
0
-5.03
0
-0.01
0
0
-0.02
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.741

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010869: 1,2-Diethoxybenzene

Structure for CHEM010869: 1,2-Diethoxybenzene