Showing structure for FDB008261 (Ethyl phenylglycidate)

8469
  -OEChem-09042103543D

26 27  0     1  0  0  0  0  0999 V2000
   -0.1749    1.8678   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -0.5286    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.7371    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    0.4999   -0.6226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7967    0.8825    0.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5207    0.0527   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    0.7791    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.9855   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -1.2994   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.5662    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -1.7186    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -0.7754   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.7858    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -2.2632   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    0.0847   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    0.8287    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    2.0429   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -2.0339   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    1.2921    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -2.7713    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -0.4188    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -0.2437   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.1123    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723   -2.4881   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -2.6379   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -2.8104    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8469

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
68
77
37
72
70
29
6
43
32
7
41
30
36
79
22
16
48
56
75
67
17
15
28
45
12
26
65
63
76
66
52
20
27
61
5
10
23
57
38
55
84
14
51
81
24
80
8
19
73
82
9
71
33
69
35
18
47
50
83
64
21
13
31
11
62
78
49
53
34
2
60
4
3
59
39
42
44
54
58
40
74
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 -0.15
11 -0.15
12 0.28
13 -0.15
15 0.1
16 0.1
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
23 0.15
3 -0.57
4 0.08
5 0.05
6 -0.03
7 0.72
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000211500000001

> <PUBCHEM_MMFF94_ENERGY>
24.4706

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18339911723252144591
10616163 171 18413392025127906791
11769659 78 18408602539338561840
11806522 49 18336546126495846023
12251169 10 18269278962870666024
12500047 106 18267016150987810481
13296908 3 18410013204177665365
14251717 144 18334012821814830282
14252887 29 17703523167507534702
14325111 11 18410857629413914776
14445660 50 18271815561955219217
14576447 43 18337390559984530606
14787075 74 17843398746305764408
15196674 1 18410575071973602698
15375462 189 18059009609200008535
15757776 16 18113894974716431578
177051 138 18411702071471058006
18186145 218 13190352252683363316
19050596 39 18341895160444568224
19422 9 18410859841126730988
200 152 18341606040805735967
20261772 1 17846497096863428919
20281475 54 18336549322173008388
20645477 70 18335980874487758271
20653085 51 9583514334749582525
21267235 1 18410583889599698078
21501925 9 18409164424319513240
22485316 2 18408884023126811597
22646028 28 18408041814357827235
22959321 105 18334292041680665684
22959321 4 18411136965343918208
231179 274 11095622069062439979
23402539 116 17168140109672922628
23559900 14 18341324501146293288
25 1 10231759985270092660
2871803 45 18333444348428237615
5104073 3 18341610382875287074
581208 293 18259987067930356184
76465 3 17895745202382709458
9709674 26 18408893927168980690
9882013 296 18060703909125890223

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.49
2.02
0.69
3.08
0.42
-0.01
3.92
0.46
1.16
-0.01
-0.03
-0.03
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.64

> <PUBCHEM_SHAPE_VOLUME>
155.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI