ContaminantDB: Showing structure for CHEM005553: ETHYL ALPHA-ACETYLCINNAMATE

5376216
  -OEChem-10091915303D

30 30  0     0  0  0  0  0  0999 V2000
   -3.0031   -0.0388    0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.1128   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -1.7936    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    0.5926   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    0.2340    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    1.0273   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.4900    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.2919   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -1.2482    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.9058   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    0.4546   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.0777    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -0.1205   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -0.2275    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -2.0437   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -0.7143    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    2.1070   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.7249    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.3712   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    1.1343    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    0.9945   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -0.0058    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -0.3585   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -0.5487    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -2.7773   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -2.5488   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.3942   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -0.3725    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -1.4127   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -1.2748    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5376216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
54
67
4
63
62
30
60
12
64
65
47
34
42
25
11
39
59
52
45
27
68
43
56
8
2
16
51
35
53
61
37
19
55
41
18
66
38
20
15
21
49
26
28
46
17
33
9
36
40
7
14
29
50
3
48
57
44
31
6
24
32
23
13
5
10
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.71
11 0.28
12 -0.15
13 -0.15
14 -0.15
15 0.06
17 0.15
18 0.15
19 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.03
5 0.03
6 -0.18
7 -0.15
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 anion
6 4 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005208D800000001

> <PUBCHEM_MMFF94_ENERGY>
41.7046

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18343864407360964847
11132069 177 18343582966996946719
12236239 1 17675924287858569700
12592029 89 18131072593206115446
13538477 17 17749675198306361322
13581323 91 18335414664896550864
13690532 89 18187082849369458409
13862211 1 18409443713590685731
14115302 16 17967256429261722114
14993402 34 17749395870518029596
15342168 16 14491623264003970750
16945 1 18409167722690801285
17834072 33 15936697046513665347
17862501 102 18334570235597462345
18186145 218 17704072854512339976
19422 9 17385725760028435328
200 152 16443060599625646125
20279233 1 17847065497789127230
20645476 183 17531257200384564722
20645477 56 18130496535370787280
20645477 70 14924215002624097144
22713019 99 17989216923105203310
23048698 100 16660365883000418004
23402539 116 18201710760961358309
23559900 14 18272091634554024900
26918003 58 15339119039474761726
3323516 105 17846225401558477495
366044 4 18342738520254621575
43471831 8 18262232197174930643
465052 167 17967823777277680491
4990 188 18131636664261369991
522135 26 16225763017295833096
57426455 114 18131347523026602666
59755656 215 18269558247819965127
69090 78 17917987299893254735
7495541 125 13757778378756559103
74978 22 18041283282947967956
77492 1 17530966873896975396
81228 2 17911221030011590711
8272917 22 16154262802417230393

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.89
1.57
1.14
4.98
0.4
0.06
-0.07
0.22
0.95
-0.13
-1.04
0.21
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.346

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005553: ETHYL ALPHA-ACETYLCINNAMATE

Structure for CHEM005553: ETHYL ALPHA-ACETYLCINNAMATE