ECMDB: Showing structure for #

642623
  -OEChem-10081917313D

24 23  0     1  0  0  0  0  0999 V2000
    0.9912   -2.0280    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -0.0494    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    1.4402   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.3407    0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7872   -0.8456    0.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8435    1.6003    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    0.6567   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -0.6035   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    0.1689   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -0.6803    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    0.0833    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -1.0397    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    1.9918   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    1.4045    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    2.3985    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.2551   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.4846   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.4662   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -1.9094   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.2277   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -0.1105   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -0.5381   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.7409    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   -0.4250    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  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  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642623

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
19 0.4
2 -0.43
3 -0.57
4 0.06
5 0.28
7 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0009CE3F00000002

> <PUBCHEM_MMFF94_ENERGY>
10.8139

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17968110672191862862
12932764 1 18413669102358163037
161256 15 18411696569349095396
20645477 70 18131061641703727015
20653091 64 18060424590328140648
20711978 78 17917696990226916284
20871998 22 17845097268384737086
23552423 10 17460596913921787443
23552449 11 18201431467616835793
29004967 10 18334569153176175865
581208 293 18268982241071017979

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.35
1.59
1.02
4.55
0.12
-0.2
0.94
0.04
-0.99
0.14
-0.4
-0.11
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.197

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xac8e8b84>