ContaminantDB: Showing structure for CHEM018022: 2-Chloro-1,4-diethoxybenzene

40273
  -OEChem-10091913063D

26 26  0     0  0  0  0  0  0999 V2000
   -1.6523    2.5587    0.1313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -0.2715    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    0.2353   -0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.1237    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.1179   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    1.1350    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.2616    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    1.2558   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.1408   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -1.0722   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -0.7413    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.5744   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -0.1171    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2489    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.2327   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.0535   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -1.0196   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -2.1136    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -1.0962    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.5879   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718   -1.1756   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.6143    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.4713   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.8428    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.2580   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.7402    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40273

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.28
11 0.28
14 0.15
15 0.15
16 0.15
2 -0.36
3 -0.36
4 0.08
5 0.08
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00009D5100000001

> <PUBCHEM_MMFF94_ENERGY>
40.0233

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335711511429488421
11401426 45 18411133653939950807
12032990 46 18336833099289385867
124424 183 17967816080395709523
13690532 89 18334575758799051118
13862211 1 18410569608664776683
14115302 16 17822018652250799430
14325111 11 18337956671645479948
14911166 2 18333730247337158399
14943859 89 9079114466492176644
16945 1 18336564770896156410
18522853 276 18409448085540092088
187816 3 18113617902160301131
19010151 120 18271533069345241097
19026448 4 15841284657133539916
193761 8 17905609904431670947
200 152 18408317787454941159
20510252 161 18271808978160556320
20871998 184 18201719509551141044
21029758 11 18413106186247924704
21501502 16 18120090589463016426
21501925 9 18408603669479430576
221490 88 17903922502387238723
23402539 116 18413100671646865503
23402655 69 18336816495578712237
23557571 272 18060146396996646196
23559900 14 18336546140045600560
2748010 2 18050583845174102431
43471831 8 18189333481379885602
53655031 270 18334576823850590459
68521 5 18410575059173285349

> <PUBCHEM_SHAPE_MULTIPOLES>
257.67
7.93
1.81
0.69
3.24
1.23
0
-2.5
-0.28
-1.2
0.05
-0.04
0
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.282

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018022: 2-Chloro-1,4-diethoxybenzene

Structure for CHEM018022: 2-Chloro-1,4-diethoxybenzene