ECMDB: Showing structure for #

21627866
  -OEChem-10081919483D

24 24  0     1  0  0  0  0  0999 V2000
   -0.3339   -1.2068   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    2.2460    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.7426   -1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -1.9083    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.3904    0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.6636   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.1254   -0.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8354    0.8482    0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1351    0.2116    0.0714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7098   -1.2394   -0.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5650    0.0619    0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5649   -0.6080   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    0.6074   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.6324    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    0.3686    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -1.7693   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.4759    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -1.6291   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.0305   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    2.6282    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    0.2666   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -2.8602    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    1.3239    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -1.0910   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21627866

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.56
11 0.28
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
014A03DA00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0395

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.962

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18271801367061749968
12716758 59 18260821609745094785
12932764 1 17530678818703254776
13024252 1 13045952291322643085
16945 1 18341046311560893211
19973954 147 18341051899572119976
20201158 50 18201999898154456670
20653085 51 17385726872119088061
20871998 22 17902802091110828131
23402539 116 18270952454307512509
23552423 10 18262238936141745318
2748010 2 18269551800673113836
29004967 10 18195812001025980059
3248919 1 18341336608901544446
369184 2 18059574723663849219
5084963 1 18113908160170824908

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.27
1.73
0.89
3.57
0.29
-0.03
-0.83
-0.35
-0.69
0.36
-0.34
-0.1
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.946

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0x5987fd8>