Showing structure for #

5460005
  -OEChem-10181923103D

19 18  0     1  0  0  0  0  0999 V2000
    0.5988    0.9173    1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.4517   -0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.8741    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    0.3181    0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.3866   -0.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1402    0.1745   -0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575   -0.9159   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -0.7215    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -0.7367   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.1323   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.2439   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -1.6602    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -1.3377   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -1.7186    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.2724    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    0.2187    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    1.9921   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.6535   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -1.4442    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
16
5
8
25
1
13
10
11
15
4
14
17
20
18
3
19
12
21
9
7
22
6
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
16 0.4
17 0.4
18 0.06
19 0.4
2 -0.68
3 -0.68
4 -0.57
5 0.28
6 0.28
7 0.06
8 0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0053502500000002

> <PUBCHEM_MMFF94_ENERGY>
14.0637

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411130355404924650
11062470 55 17894631473969909239
12932764 1 17917985079711569734
14325111 11 18335420136758667654
15310529 11 18408319977925159390
20201158 50 18410577288034497579
20281407 28 18336554884050467027
23552423 10 17896044247701401398
29004967 10 18131635560528744682

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
4.39
1.18
0.8
0.62
0.13
0.06
-0.9
0.24
-0.37
-0.01
-0.03
0.08
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.972

> <PUBCHEM_SHAPE_VOLUME>
101

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa858bcc4>