ContaminantDB: Showing structure for CHEM005721: EUGENYL FORMATE

24835
  -OEChem-09042108463D

26 26  0     0  0  0  0  0  0999 V2000
    1.2909    1.8779    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.1885   -0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -1.1101    1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -0.5813    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.7263    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.5920    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    0.7279    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.6183   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.3092   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.4823   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -0.2406   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    2.9236   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.7749   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -0.6398    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -1.7806    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -0.2039    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    1.4040    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -2.5370   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.2940   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -0.7652   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    3.2531   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.5922   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    3.7679   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434    1.0690   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    1.3277    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -0.4957   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  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
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24835

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
55
4
28
47
39
12
40
23
41
54
48
9
43
51
20
32
45
52
44
7
11
27
14
26
36
49
53
10
15
2
25
34
38
21
46
16
42
30
8
17
35
18
31
29
19
22
24
37
6
3
33
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.29
12 0.28
13 -0.3
14 0.66
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
24 0.15
25 0.15
26 0.06
3 -0.57
4 -0.14
5 0.28
6 -0.15
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000610300000001

> <PUBCHEM_MMFF94_ENERGY>
47.8727

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260266330487368994
10219947 1 18272936007332645418
10465860 250 18187918448426601538
11401426 45 18131063814608986143
124424 183 18187083936349696755
13380536 55 17765428038609666869
13760787 19 17676779737521753954
13922767 16 18342736321278598465
14181834 199 18270399519843402500
14344429 50 18337117846819952262
14911166 2 18343030985915369535
14993402 34 18342749515513155358
15048467 5 17095530595257719158
15219456 202 18264212572630685225
15279308 100 18339088210353869565
15490181 7 17265253645014400472
15848700 24 18272651208130115926
16945 1 18272104789437511175
18186145 218 18271820054944281913
18511873 20 18411415128900934707
20201158 50 18341899563123734535
20233049 118 18260267412871940189
20511035 2 17985543596538157910
20606313 2 18413110537292050927
20671657 1 18265618873414173261
21130352 189 18408603677695085269
21501502 16 18126000713881768919
21524375 3 17477495664448117740
2334 1 17912086362863443159
23402539 116 18271796878905328479
23402655 69 18129093426022826549
23419403 2 17771310185411506632
23552423 10 18050568748643618718
25610 137 8862949385397445627
2748010 2 17984153822383143359
3071541 158 18410017653848498517
4072396 5 18268698429500548027
74978 22 18337109085197678395
81228 2 18052275997985776744

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.38
2.09
0.9
5.06
1.64
-0.04
-0.25
-0.26
-1.15
0.29
-0.25
-0.12
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.793

> <PUBCHEM_SHAPE_VOLUME>
154.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005721: EUGENYL FORMATE

Structure for CHEM005721: EUGENYL FORMATE