Showing structure for #

91552
  -OEChem-03112022193D

17 16  0     1  0  0  0  0  0999 V2000
    3.3715   -0.5548    0.3014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.5744   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.1686    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.8818    0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    0.6208   -0.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9109    0.1720   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.0088    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.3855    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.7570   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.7815   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    0.8988   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.7220    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.9569    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    2.2248    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    2.5910   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    0.4986   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -2.2157   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91552

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
13
4
15
2
9
14
6
5
11
12
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
14 0.36
15 0.36
16 0.18
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
7 0.23
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000165A000000001

> <PUBCHEM_MMFF94_ENERGY>
5.6146

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12685097020288215930
15310529 11 12540688215320704272
29004967 10 16878792741070617412

> <PUBCHEM_SHAPE_MULTIPOLES>
151.77
3.76
1.32
0.96
3.76
0.25
0.05
-1.17
0.73
-0.67
-0.1
-0.2
-0.05
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.786

> <PUBCHEM_SHAPE_VOLUME>
100.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa4b1e76c>