ContaminantDB: Showing structure for CHEM008006: 2,4-DB methyl ester

1490
  -OEChem-10091916373D

28 28  0     0  0  0  0  0  0999 V2000
    1.6779   -2.6327   -0.1220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    0.5722   -1.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -0.1416    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.7679   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -1.1343    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -0.0725    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    0.6618    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    0.7292   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    0.0026    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -0.0147   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.0742   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.2539    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -0.8982   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    1.4299    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.3539   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6030    0.1969   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.2898    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -1.0521    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.8678   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.6146    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.9371   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    1.6781    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    2.0990    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.7366   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    2.4106    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618   -0.0007    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978   -0.7217   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    0.9184   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1490

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
112
38
57
118
110
66
87
96
31
64
82
99
21
115
85
40
121
41
13
125
62
94
103
49
26
109
18
42
53
37
89
32
72
33
120
39
71
16
119
59
68
36
111
12
104
50
114
92
44
95
56
52
106
65
25
108
80
107
117
69
3
88
45
76
5
73
15
116
4
122
28
19
30
43
35
34
61
27
24
97
98
20
123
70
60
81
77
105
91
23
8
63
58
22
83
101
78
75
7
6
47
90
86
102
51
93
124
2
10
29
113
79
14
9
74
84
54
46
100
17
67
11
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.66
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.28
2 -0.18
23 0.15
24 0.15
25 0.15
3 -0.36
4 -0.43
5 -0.57
7 0.28
8 0.06
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 5 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000005D200000001

> <PUBCHEM_MMFF94_ENERGY>
35.7996

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17916591921639999534
11471102 20 18412827975883773704
11724838 91 12252193986833727905
12236239 1 17060626585685861832
12251169 10 8142082052903771776
12507557 5 8070031060468162327
12616999 72 18410855439028073226
12714333 28 17603586335076505260
12730499 353 18335426772093042459
13167372 99 11891600292598587695
13668630 136 16845572032962697013
13836976 161 18343023298377492950
13968360 50 18409449159831237542
14251718 22 18187083966662173215
14528608 73 18411417336535120005
14576447 43 17917714574244752762
15188451 53 12031491195660742221
15242439 84 18410854374002706433
15348495 7 10591465262142739853
15475509 35 13686023021778365254
17834072 33 18343860026805234525
17834076 25 16588022416102733585
18222031 100 15195274340387479969
200 152 17989210334482861945
20645477 70 18272087150096607919
21150785 3 17531239587815694399
21521239 73 17917722262658667742
21637258 2 15482395249161243500
221357 26 18342737399089185933
22289505 5 18334569110052819484
23402539 116 17313384560504178954
23402655 69 18412263921638460529
23557571 272 17603863356536140389
23559900 14 18411696625473879361
23590187 302 18060136544172909744
23596394 208 18335977558862436247
2871803 45 18342178838823754680
29717793 49 17131839758872600404
300161 21 15285352929935889761
3060560 45 18413109468219740622
33382 64 14548472284568426636
3472631 163 16515694376326637246
351380 3 16845567622046997485
3545911 37 18335421275072739505
4072396 5 18334564734377398290
42 15 10952051160600969249
465052 167 16272208621746603245
522135 26 18272929410130737233
5374978 207 10737284636626442303
542803 24 16008465439092364225
58051976 378 18342179955441606450
6025842 7 18410008797789730686
6327066 14 17979070815285265088

> <PUBCHEM_SHAPE_MULTIPOLES>
315.4
14.31
1.65
0.89
17.29
1.08
-0.03
-2.57
-5.5
-1.42
0.03
-0.18
-0.08
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.62

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008006: 2,4-DB methyl ester

Structure for CHEM008006: 2,4-DB methyl ester