ContaminantDB: Showing structure for CHEM044065: 2-(3,4-dibromo-5-methylphenoxymethyl)oxirane

101298514
  -OEChem-10101915273D

24 25  0     1  0  0  0  0  0999 V2000
   -4.3244    0.2225   -0.6599 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    2.9561   -0.1450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    0.5820   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -0.4275    0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.0094    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1022   -0.7773   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    0.5860    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -0.2708    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -1.3907    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -1.2307   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    1.0092    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.0494   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    1.1694    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -2.4683   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -0.2640    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -1.5485   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.9616   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    1.0440   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.3626    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.3823    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.8942    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -2.5053    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -2.5194   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -3.3766   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101298514

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 -0.14
11 -0.15
12 0.11
13 0.11
14 0.14
15 0.1
16 0.1
17 0.1
2 -0.11
20 0.15
21 0.15
3 -0.3
4 -0.36
5 -0.05
6 -0.05
7 0.38
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0609B15200000002

> <PUBCHEM_MMFF94_ENERGY>
41.8689

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18268430316267321947
12173636 292 18337665334780325268
12186901 62 18340208496654144613
12390115 104 18128266580019797553
14911166 2 18411972573133297189
14993402 34 18260823791768050085
15669948 3 18336535066944671947
16945 1 18338780265852318817
17870717 6 18200328653528650262
200 152 16487255460913979422
20279233 1 17846494846853985626
20645476 183 17822007631660246795
20645477 56 18412544297425712768
20645477 70 16773799161028468268
20871999 31 18413390916931132484
21501502 16 18122054317420102467
21524375 3 17972593290877852481
21637258 2 15266759097552210693
22094290 60 18411984675855310482
23366157 5 17681835098913349467
23402539 116 18342448240979887941
23557571 272 18338803432515744094
23559900 14 18342733049046411920
23598291 2 17679293066625932784
2748010 2 18051392257394184185
3071541 250 17975418232849895209
4028521 119 18261386732894179597
4175511 318 18114172030345705863
53812653 8 18336256835142893441
559249 180 18192990410083430778
573450 72 18261660499026898090
6049 1 17988638636076821240
93112 12 18411420626770056532
9709674 26 18201163152757842398

> <PUBCHEM_SHAPE_MULTIPOLES>
288.26
8.06
2.37
0.87
7.92
0.64
-0.08
0.14
-2.71
-2.89
-0.1
0.37
-0.02
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.394

> <PUBCHEM_SHAPE_VOLUME>
178.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044065: 2-(3,4-dibromo-5-methylphenoxymethyl)oxirane

Structure for CHEM044065: 2-(3,4-dibromo-5-methylphenoxymethyl)oxirane