Showing structure for #

5459784
  -OEChem-03112020383D

24 23  0     1  0  0  0  0  0999 V2000
    1.3632    0.4463    1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -2.0038   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.1825   -1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.7476    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -0.8047    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.5529   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.0871    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.2086   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2289    0.7084    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3596    1.0026    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    2.2115    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.2704    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.0605   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    0.4871   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    0.3201   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.9570    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    2.0606    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.5032   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    2.8047    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    2.4954    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.5086    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.9549   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.3085   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    0.2345   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459784

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
28
32
12
17
29
31
30
16
6
20
24
11
34
21
10
19
14
18
7
8
26
25
33
3
13
22
15
1
27
5
23
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
12 0.66
13 0.66
14 0.66
2 -0.65
21 0.4
22 0.5
23 0.5
24 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 0.06
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 4 12 anion
3 3 5 13 anion
3 6 7 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00534F4800000002

> <PUBCHEM_MMFF94_ENERGY>
23.3851

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18270691874067355469
12138202 97 18198893906465006868
12423570 1 16128074668948048760
12932764 1 17748819735489815081
13380535 21 18119541074304628768
13380536 243 18333730204266010508
13380536 305 18411990177655935456
14648413 74 18195532708172691736
14993402 34 18335423443619793540
15775835 57 18260550030320423053
16945 1 18343868787974106863
18186145 218 18272654553999615357
20645476 183 17822308906388595918
20711983 171 16226323720886432869
21028194 46 18260268542548357733
21501502 16 18126842931056025948
23402539 116 18059564742471213236
23559900 14 18410860963194500094
2748010 2 18196937892327102545
3060560 45 18128799885928840525
5084963 1 18113902645538448157
528862 383 17386839517872984370
5337951 7 17989210377590842128
81228 2 17682964658248054651

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
4.41
1.74
1.25
1.78
0.16
-0.08
-0.54
-0.6
-0.29
0.08
-0.16
0.12
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.753

> <PUBCHEM_SHAPE_VOLUME>
145.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa2ce0b4c>