Showing structure for #

99289
  -OEChem-09032120463D

17 16  0     1  0  0  0  0  0999 V2000
    1.5719   -0.5512   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    1.4029    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.3372   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.8251    0.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -0.0127    0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0250   -0.3698    0.7588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6198    1.4889    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.2043   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -0.0043    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -0.4625    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.6877   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    1.9697    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    1.9647   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -2.0590    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.2541    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -0.3389   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    1.7645   -0.1918 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  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 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>
99289

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
7
5
1
9
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.28
6 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
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>
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>
000183D900000002

> <PUBCHEM_MMFF94_ENERGY>
7.2776

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12624197175575003627
18185500 45 17978215067960270195
20096714 4 18338235955587716961
21040471 1 18186523206635729200
23552449 1 17759799643019231176
24536 1 18338520858101232552
29004967 10 12031503366858989382
5943 1 16242105831581731794

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.2
1.51
0.98
0.28
0.04
0.17
-0.65
0.4
-0.08
-0.33
-0.05
0.2
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.693

> <PUBCHEM_SHAPE_VOLUME>
89.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb05ae9c4>