ECMDB: Showing structure for #

90428
  -OEChem-10081917183D

20 19  0     1  0  0  0  0  0999 V2000
    0.2325   -1.5506    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.1008   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.8666   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    0.3608    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.8405    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.6616   -0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670    0.2505   -0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3305    0.0887   -0.6750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4316   -0.5474    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.9850    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -1.2912   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    0.8976    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.7107   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -1.2066    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -1.1475   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.0148    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8318    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    0.5346   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.4643   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    0.9473   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  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
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90428

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
16
8
9
10
17
12
3
11
5
4
13
6
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
16 0.4
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001613C00000001

> <PUBCHEM_MMFF94_ENERGY>
14.2725

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041287655219225137
12932764 1 18409729526172999263
14325111 11 17989490744603010439
14390081 3 18131636686010623521
15310529 11 16487257694344400655
20653085 51 16485849318907833264
21040471 1 18186521003359860286
23235685 24 18201434839377517168
29004967 10 17560530503536496238
5084963 1 18334870384844075702

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.29
1.2
1.02
1.57
0.15
-0.08
-0.87
0.9
-0.34
0.09
-0.2
-0.08
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.505

> <PUBCHEM_SHAPE_VOLUME>
109

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0x5822f80>