T3DB: Showing structure for T3D4661: Ethyl iodoacetate

12183
  -OEChem-10201909373D

14 13  0     0  0  0  0  0  0999 V2000
    3.4248   -0.1033    0.0146 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.4649   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.3498   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.4187    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -0.4030    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    0.1418   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.9391   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.0492    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    1.0526   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.2424    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -1.0526   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.0559    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -1.5496   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -1.5689    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12183

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.19
2 -0.43
3 -0.57
4 0.28
6 0.66
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00002F9700000001

> <PUBCHEM_MMFF94_ENERGY>
5.1299

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17167863058522959254
12932764 1 15769764715712797838
14325111 11 18410856547008140738
21293036 1 18408326600943999974
23552423 10 17972321707274140786
29004967 10 18409170986976820146
5460574 1 9223228546329417442

> <PUBCHEM_SHAPE_MULTIPOLES>
144.25
5.64
1.02
0.64
0.08
0.14
0
-0.67
-0.04
-0.19
0
-0.17
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.169

> <PUBCHEM_SHAPE_VOLUME>
100.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D4661: Ethyl iodoacetate

Structure for T3D4661: Ethyl iodoacetate